Page last updated: 2024-10-24

cell differentiation

Definition

Target type: biologicalprocess

The cellular developmental process in which a relatively unspecialized cell, e.g. embryonic or regenerative cell, acquires specialized structural and/or functional features that characterize a specific cell. Differentiation includes the processes involved in commitment of a cell to a specific fate and its subsequent development to the mature state. [ISBN:0198506732]

Cell differentiation is a fundamental biological process by which unspecialized cells, known as stem cells or progenitor cells, acquire specialized characteristics and functions. It involves a series of carefully orchestrated changes in gene expression, leading to alterations in the cell's morphology, metabolism, and responsiveness to signals. This process is essential for the development of multicellular organisms, allowing the formation of diverse tissues and organs from a single fertilized egg. The process of cell differentiation can be broadly divided into four main stages: specification, determination, differentiation, and maturation.
* Specification is the initial stage where cells receive cues from their environment or intrinsic factors that influence their future fate. During this stage, cells become committed to a particular developmental pathway but can still be reprogrammed under certain conditions.
* Determination is a more irreversible step where cells become definitively committed to a specific cell type. This commitment is often marked by changes in gene expression that activate lineage-specific transcription factors.
* Differentiation is the stage where cells undergo dramatic changes in their morphology, physiology, and function. This involves the expression of genes specific to the cell type, leading to the production of specialized proteins, enzymes, and other molecules. For example, a muscle cell will express genes encoding proteins like myosin and actin, which are essential for muscle contraction.
* Maturation is the final stage of differentiation where cells acquire their fully functional state. This stage may involve further refinement of cell structure, function, and interactions with other cells.
The process of cell differentiation is highly regulated by a complex interplay of signaling pathways, transcription factors, epigenetic modifications, and environmental cues. Signaling pathways, such as the Wnt, Hedgehog, and Notch pathways, play crucial roles in specifying cell fate and regulating the expression of lineage-specific genes. Transcription factors, which bind to DNA and regulate gene expression, are also key players in differentiation. Epigenetic modifications, such as DNA methylation and histone modifications, can alter gene expression patterns without changing the underlying DNA sequence. Environmental cues, such as hormones, growth factors, and mechanical forces, can also influence the differentiation process. Cell differentiation is an ongoing process throughout life, with new cells constantly being generated and differentiated to replace old or damaged cells. This process is essential for tissue maintenance, repair, and regeneration. It also plays a crucial role in the development of diseases, such as cancer, where uncontrolled cell proliferation and differentiation contribute to tumor growth. Understanding the mechanisms of cell differentiation is essential for advancing our knowledge of development, regeneration, and disease. Researchers are actively investigating how to control and manipulate cell differentiation to develop new therapies for a variety of conditions, including regenerative medicine, tissue engineering, and cancer treatment.'
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Proteins (97)

ProteinDefinitionTaxonomy
Proto-oncogene tyrosine-protein kinase SrcA proto-oncogene tyrosine-protein kinase Src that is encoded in the genome of chicken. [OMA:P00523, PRO:DNx]Gallus gallus (chicken)
Thyroid hormone receptor alphaA thyroid hormone receptor alpha that is encoded in the genome of chicken. [OMA:P04625, PRO:DNx]Gallus gallus (chicken)
Retinoic acid receptor betaA retinoic acid receptor beta that is encoded in the genome of human. [PRO:DNx, UniProtKB:P10826]Homo sapiens (human)
ATP-dependent RNA helicase DDX3XAn ATP-dependent RNA helicase DDX3X that is encoded in the genome of human. [PRO:DNx, UniProtKB:O00571]Homo sapiens (human)
Hepatocyte nuclear factor 4-alphaA hepatocyte nuclear factor 4-alpha that is encoded in the genome of human. [PRO:DNx, UniProtKB:P41235]Homo sapiens (human)
Nuclear receptor subfamily 2 group E member 1A nuclear receptor subfamily 2 group E member 1 that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q9Y466]Homo sapiens (human)
Thyroid hormone receptor alphaA thyroid hormone receptor alpha that is encoded in the genome of human. [PRO:HJD, UniProtKB:P10827]Homo sapiens (human)
Eyes absent homolog 2An eyes absent homolog 2 that is encoded in the genome of human. [PRO:DNx, UniProtKB:O00167]Homo sapiens (human)
ETS translocation variant 1An ETS translocation variant 1 that is encoded in the genome of human. [PRO:DNx, UniProtKB:P50549]Homo sapiens (human)
Tyrosine-protein kinase BlkA tyrosine-protein kinase BLK that is encoded in the genome of human. [PRO:DNx, UniProtKB:P51451]Homo sapiens (human)
Retinoic acid receptor RXR-gammaA retinoic acid receptor RXR-gamma that is encoded in the genome of human. [PRO:DNx, UniProtKB:P48443]Homo sapiens (human)
Oxysterols receptor LXR-alphaAn oxysterols receptor LXR-alpha that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q13133]Homo sapiens (human)
Transcriptional regulator ERGA transcriptional regulator ERG that is encoded in the genome of human. [PRO:DNx, UniProtKB:P11308]Homo sapiens (human)
Nuclear receptor subfamily 1 group D member 1A nuclear receptor subfamily 1 group D member 1 that is encoded in the genome of human. [PRO:DNx, UniProtKB:P20393]Homo sapiens (human)
Retinoic acid receptor alphaA retinoic acid receptor alpha that is encoded in the genome of human. [PRO:DNx, UniProtKB:P10276]Homo sapiens (human)
Transcription factor ETV6A transcription factor ETV6 that is encoded in the genome of human. [PRO:DNx, UniProtKB:P41212]Homo sapiens (human)
Fibroblast growth factor 2A fibroblast growth factor 2 that is encoded in the genome of human. [PRO:DNx, UniProtKB:P09038]Homo sapiens (human)
Nuclear receptor subfamily 1 group D member 2A nuclear receptor subfamily 1 group D member 2 that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q14995]Homo sapiens (human)
Tyrosine-protein kinase FynA tyrosine-protein kinase Fyn that is encoded in the genome of human. [PRO:CNA, UniProtKB:P06241]Homo sapiens (human)
Retinoic acid receptor RXR-betaA retinoic acid receptor RXR-beta that is encoded in the genome of human. [PRO:DNx, UniProtKB:P28702]Homo sapiens (human)
Retinoic acid receptor gamma A retinoic acid receptor gamma that is encoded in the genome of human. [PRO:DNx, UniProtKB:P13631]Homo sapiens (human)
Tyrosine-protein kinase YesA tyrosine-protein kinase Yes that is encoded in the genome of human. [PRO:DNx, UniProtKB:P07947]Homo sapiens (human)
Tyrosine-protein kinase JAK1A tyrosine-protein kinase JAK1 that is encoded in the genome of human. [PRO:DNx, UniProtKB:P23458]Homo sapiens (human)
Protein-tyrosine kinase 6A protein-tyrosine kinase 6 that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q13882]Homo sapiens (human)
Nuclear receptor subfamily 2 group C member 2A nuclear receptor subfamily 2 group C member 2 that is encoded in the genome of human. [PRO:DNx, UniProtKB:P49116]Homo sapiens (human)
Retinoblastoma-associated protein A retinoblastoma-associated protein that is encoded in the genome of human. [PRO:DNx, UniProtKB:P06400]Homo sapiens (human)
Peroxisome proliferator-activated receptor alphaA peroxisome proliferator-activated receptor alpha that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q07869]Homo sapiens (human)
Tyrosine-protein kinase SYKA tyrosine-protein kinase SYK that is encoded in the genome of human. [PRO:CNA, UniProtKB:P43405]Homo sapiens (human)
Thyroid hormone receptor betaA thyroid hormone receptor beta that is encoded in the genome of human. [PRO:DNx, UniProtKB:P10828]Homo sapiens (human)
Tyrosine-protein kinase FRKA tyrosine-protein kinase FRK that is encoded in the genome of human. [PRO:DNx, UniProtKB:P42685]Homo sapiens (human)
Glycogen synthase kinase-3 betaA glycogen synthase kinase-3 beta that is encoded in the genome of human. [PRO:DNx, UniProtKB:P49841]Homo sapiens (human)
Peroxisome proliferator-activated receptor deltaA peroxisome proliferator-activated receptor delta that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q03181]Homo sapiens (human)
Tyrosine-protein kinase FgrA tyrosine-protein kinase Fgr that is encoded in the genome of human. [PRO:DNx, UniProtKB:P09769]Homo sapiens (human)
Peroxisome proliferator-activated receptor gammaA peroxisome proliferator-activated receptor gamma that is encoded in the genome of human. [PRO:DNx, UniProtKB:P37231]Homo sapiens (human)
Nuclear receptor subfamily 1 group I member 3 A nuclear receptor subfamily 1 group I member 3 that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q14994]Homo sapiens (human)
Tyrosine-protein kinase ZAP-70A tyrosine-protein kinase ZAP-70 that is encoded in the genome of human. [PRO:CL, UniProtKB:P43403]Homo sapiens (human)
Eyes absent homolog 3An eyes absent homolog 3 that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q99504]Homo sapiens (human)
Retinoic acid receptor RXR-alphaA retinoic acid receptor RXR-alpha that is encoded in the genome of human. [PRO:DNx, UniProtKB:P19793]Homo sapiens (human)
Tyrosine-protein kinase SrmsA tyrosine-protein kinase Srms that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q9H3Y6]Homo sapiens (human)
Vitamin D3 receptorA vitamin D3 receptor that is encoded in the genome of human. [PRO:DNx, UniProtKB:P11473]Homo sapiens (human)
Nuclear receptor subfamily 1 group I member 2A nuclear receptor subfamily 1 group I member 2 that is encoded in the genome of human. [PRO:DNx, UniProtKB:O75469]Homo sapiens (human)
Fibroblast growth factor 1A fibroblast growth factor 1 that is encoded in the genome of human. [PRO:DNx, UniProtKB:P05230]Homo sapiens (human)
Tyrosine-protein kinase HCKA tyrosine-protein kinase HCK that is encoded in the genome of human. [PRO:DNx, UniProtKB:P08631]Homo sapiens (human)
Oxysterols receptor LXR-betaAn oxysterols receptor LXR-beta that is encoded in the genome of human. [PRO:DNx, UniProtKB:P55055]Homo sapiens (human)
Proto-oncogene tyrosine-protein kinase SrcA proto-oncogene tyrosine-protein kinase Src that is encoded in the genome of human. [PRO:CNA, UniProtKB:P12931]Homo sapiens (human)
Tyrosine-protein kinase JAK3A tyrosine-protein kinase JAK3 that is encoded in the genome of human. [PRO:DNx, UniProtKB:P52333]Homo sapiens (human)
Glycogen synthase kinase-3 alphaA glycogen synthase kinase-3 alpha that is encoded in the genome of human. [PRO:DNx, UniProtKB:P49840]Homo sapiens (human)
Friend leukemia integration 1 transcription factorA Friend leukemia integration 1 transcription factor that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q01543]Homo sapiens (human)
Bile acid receptorA bile acid receptor that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q96RI1]Homo sapiens (human)
Non-receptor tyrosine-protein kinase TYK2A non-receptor tyrosine-protein kinase TYK2 that is encoded in the genome of human. [PRO:DNx, UniProtKB:P29597]Homo sapiens (human)
SRSF protein kinase 3An SRSF protein kinase 3 that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q9UPE1]Homo sapiens (human)
Scm-like with four MBT domains protein 1An Scm-like with four MBT domains protein 1 that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q9UHJ3]Homo sapiens (human)
Mitogen-activated protein kinase kinase kinase 20A mitogen-activated protein kinase kinase kinase 20 that is encoded in the genome of human. [PRO:DNx]Homo sapiens (human)
Protein mono-ADP-ribosyltransferase PARP11A protein mono-ADP-ribosyltransferase PARP11 that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q9NR21]Homo sapiens (human)
Histone-lysine N-methyltransferase SUV39H2A histone-lysine N-methyltransferase SUV39H2 that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q9H5I1]Homo sapiens (human)
Translin-associated protein XA translin-associated protein X that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q99598]Homo sapiens (human)
G-protein coupled estrogen receptor 1A G-protein coupled estrogen receptor 1 that is encoded in the genome of human. [PRO:WCB, UniProtKB:Q99527]Homo sapiens (human)
Testis-specific serine/threonine-protein kinase 3A testis-specific serine/threonine-protein kinase 3 that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q96PN8]Homo sapiens (human)
Protein odd-skipped-related 1A protein odd-skipped-related 1 that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q8TAX0]Homo sapiens (human)
Proteasome subunit alpha-type 8A proteasome subunit alpha-type 8 that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q8TAA3]Homo sapiens (human)
Solute carrier family 22 member 16A solute carrier family 22 member 16 that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q86VW1]Homo sapiens (human)
Thioredoxin reductase 3A thioredoxin reductase 3 that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q86VQ6]Homo sapiens (human)
Solute carrier organic anion transporter family member 4C1A solute carrier organic anion transporter family member 4C1 that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q6ZQN7]Homo sapiens (human)
NAD(+) hydrolase SARM1An NAD(+) hydrolase SARM1 that is encoded in the genome of human. [PRO:CNA]Homo sapiens (human)
La-related protein 7A La-related protein 7 that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q4G0J3]Homo sapiens (human)
Ceramide glucosyltransferaseA ceramide glucosyltransferase that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q16739]Homo sapiens (human)
NT-3 growth factor receptorAn NT-3 growth factor receptor that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q16288]Homo sapiens (human)
Serine/threonine-protein kinase D1A serine/threonine-protein kinase D1 that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q15139]Homo sapiens (human)
ELAV-like protein 3An ELAV-like protein 3 that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q14576]Homo sapiens (human)
Calcium/calmodulin-dependent protein kinase type 1A calcium/calmodulin-dependent protein kinase type 1 that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q14012]Homo sapiens (human)
Calcium/calmodulin-dependent protein kinase type II subunit gammaA calcium/calmodulin-dependent protein kinase type II subunit gamma that is encoded in the genome of human. [PRO:CNA, UniProtKB:Q13555]Homo sapiens (human)
Calcium/calmodulin-dependent protein kinase type II subunit betaA calcium/calmodulin-dependent protein kinase type II subunit beta that is encoded in the genome of human. [PRO:CNA, UniProtKB:Q13554]Homo sapiens (human)
Mitogen-activated protein kinase 7A mitogen-activated protein kinase 7 that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q13164]Homo sapiens (human)
Cell division cycle protein 20 homologA cell division cycle protein 20 homolog that is encoded in the genome of human. [PMID:11030144, PMID:20624902, PRO:KER]Homo sapiens (human)
Myelin transcription factor 1A myelin transcription factor 1 that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q01538]Homo sapiens (human)
Protein delta homolog 1A protein delta homolog 1 that is encoded in the genome of human. [PRO:DNx, UniProtKB:P80370]Homo sapiens (human)
SRSF protein kinase 2An SRSF protein kinase 2 that is encoded in the genome of human. [PRO:DNx, UniProtKB:P78362]Homo sapiens (human)
40S ribosomal protein S3aA small ribosomal subunit protein eS1 that is encoded in the genome of human. [PRO:DNx, UniProtKB:P61247]Homo sapiens (human)
Placenta growth factorA placenta growth factor that is encoded in the genome of human. [PRO:DNx, UniProtKB:P49763]Homo sapiens (human)
Pituitary adenylate cyclase-activating polypeptide type I receptorA pituitary adenylate cyclase-activating polypeptide type I receptor that is encoded in the genome of human. [PRO:DNx, UniProtKB:P41586]Homo sapiens (human)
Signal transducer and activator of transcription 3A signal transducer and activator of transcription 3 that is encoded in the genome of human. [PRO:WCB, UniProtKB:P40763]Homo sapiens (human)
RAC-alpha serine/threonine-protein kinaseA RAC-alpha serine/threonine-protein kinase that is encoded in the genome of human. [PRO:WCB, UniProtKB:P31749]Homo sapiens (human)
3-oxo-5-alpha-steroid 4-dehydrogenase 2A 3-oxo-5-alpha-steroid 4-dehydrogenase 2 that is encoded in the genome of human. [PRO:DNx, UniProtKB:P31213]Homo sapiens (human)
Tyrosine-protein phosphatase non-receptor type 6A tyrosine-protein phosphatase non-receptor type 6 that is encoded in the genome of human. [PRO:DNx, UniProtKB:P29350]Homo sapiens (human)
Protein kinase C eta typeA protein kinase C eta type that is encoded in the genome of human. [PRO:WCB, UniProtKB:P24723]Homo sapiens (human)
Serine/threonine-protein kinase MAKA serine/threonine-protein kinase MAK that is encoded in the genome of human. [PRO:DNx, UniProtKB:P20794]Homo sapiens (human)
Thymidine phosphorylaseA thymidine phosphorylase that is encoded in the genome of human. [PRO:DNx, UniProtKB:P19971]Homo sapiens (human)
3-oxo-5-alpha-steroid 4-dehydrogenase 1A 3-oxo-5-alpha-steroid 4-dehydrogenase 1 that is encoded in the genome of human. [PRO:DNx, UniProtKB:P18405]Homo sapiens (human)
Vascular endothelial growth factor receptor 1 A vascular endothelial growth factor receptor 1 that is encoded in the genome of human. [PRO:CNA]Homo sapiens (human)
Transcription factor 4A transcription factor 4 that is encoded in the genome of human. [PRO:DNx, UniProtKB:P15884]Homo sapiens (human)
Nucleoside diphosphate kinase AA nucleoside diphosphate kinase A that is encoded in the genome of human. [PRO:DNx, UniProtKB:P15531]Homo sapiens (human)
Aminopeptidase NAn aminopeptidase N that is encoded in the genome of human. [PRO:WCB, UniProtKB:P15144]Homo sapiens (human)
Proto-oncogene tyrosine-protein kinase ROSA proto-oncogene tyrosine-protein kinase ROS that is encoded in the genome of human. [PRO:DNx, UniProtKB:P08922]Homo sapiens (human)
Inhibin alpha chainAn inhibin alpha chain that is encoded in the genome of human. [PRO:CNA, UniProtKB:P05111]Homo sapiens (human)
Tyrosine-protein kinase JAK2A tyrosine-protein kinase JAK2 that is encoded in the genome of human. [PRO:DNx, UniProtKB:O60674]Homo sapiens (human)
Histone-lysine N-methyltransferase SUV39H1A histone-lysine N-methyltransferase SUV39H1 that is encoded in the genome of human. [PRO:DNx, UniProtKB:O43463]Homo sapiens (human)
Muscle, skeletal receptor tyrosine-protein kinaseA muscle, skeletal receptor tyrosine-protein kinase that is encoded in the genome of human. [PRO:DNx, UniProtKB:O15146]Homo sapiens (human)

Compounds (1,171)

CompoundDefinitionClassesRoles
acetic acidacetic acid : A simple monocarboxylic acid containing two carbons.

Acetic Acid: Product of the oxidation of ethanol and of the destructive distillation of wood. It is used locally, occasionally internally, as a counterirritant and also as a reagent. (Stedman, 26th ed)
monocarboxylic acidantimicrobial food preservative;
Daphnia magna metabolite;
food acidity regulator;
protic solvent
carnitineamino-acid betainehuman metabolite;
mouse metabolite
catecholcatecholsallelochemical;
genotoxin;
plant metabolite
citric acid, anhydrouscitric acid : A tricarboxylic acid that is propane-1,2,3-tricarboxylic acid bearing a hydroxy substituent at position 2. It is an important metabolite in the pathway of all aerobic organisms.

Citric Acid: A key intermediate in metabolism. It is an acid compound found in citrus fruits. The salts of citric acid (citrates) can be used as anticoagulants due to their calcium chelating ability.
tricarboxylic acidantimicrobial agent;
chelator;
food acidity regulator;
fundamental metabolite
4-nitrophenylphosphate4-nitrophenyl phosphate : An aryl phosphate resulting from the mono-esterification of phosphoric acid with 4-nitrophenol.

nitrophenylphosphate: RN given refers to mono(4-nitrophenyl) ester of phosphoric acid
aryl phosphatemouse metabolite
malonic aciddicarboxylic acid : Any carboxylic acid containing two carboxy groups.

malonic acid : An alpha,omega-dicarboxylic acid in which the two carboxy groups are separated by a single methylene group.
alpha,omega-dicarboxylic acidhuman metabolite
niacinamidenicotinamide : A pyridinecarboxamide that is pyridine in which the hydrogen at position 3 is replaced by a carboxamide group.pyridine alkaloid;
pyridinecarboxamide;
vitamin B3
anti-inflammatory agent;
antioxidant;
cofactor;
EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor;
EC 3.5.1.98 (histone deacetylase) inhibitor;
Escherichia coli metabolite;
geroprotector;
human urinary metabolite;
metabolite;
mouse metabolite;
neuroprotective agent;
Saccharomyces cerevisiae metabolite;
Sir2 inhibitor
oxalic acidoxalic acid : An alpha,omega-dicarboxylic acid that is ethane substituted by carboxyl groups at positions 1 and 2.

Oxalic Acid: A strong dicarboxylic acid occurring in many plants and vegetables. It is produced in the body by metabolism of glyoxylic acid or ascorbic acid. It is not metabolized but excreted in the urine. It is used as an analytical reagent and general reducing agent.
alpha,omega-dicarboxylic acidalgal metabolite;
human metabolite;
plant metabolite
palmitic acidhexadecanoic acid : A straight-chain, sixteen-carbon, saturated long-chain fatty acid.

Palmitic Acid: A common saturated fatty acid found in fats and waxes including olive oil, palm oil, and body lipids.
long-chain fatty acid;
straight-chain saturated fatty acid
algal metabolite;
Daphnia magna metabolite;
EC 1.1.1.189 (prostaglandin-E2 9-reductase) inhibitor;
plant metabolite
phosphoric acidphosphoric acid : A phosphorus oxoacid that consists of one oxo and three hydroxy groups joined covalently to a central phosphorus atom.

phosphoric acid: concise etchant is 37% H3PO4
phosphoric acidsalgal metabolite;
fertilizer;
human metabolite;
NMR chemical shift reference compound;
solvent
pyrogallolbenzenetriol : A triol in which three hydroxy groups are substituted onto a benzene ring.benzenetriol;
phenolic donor
plant metabolite
pk 11195PK-11195 : A monocarboxylic acid amide obtained by formal condensation of the carboxy group of 1-(2-chlorophenyl)isoquinoline-3-carboxylic acid with the amino group of sec-butylmethylaminearomatic amide;
isoquinolines;
monocarboxylic acid amide;
monochlorobenzenes
antineoplastic agent
edelfosine1-octadecyl-2-methylglycero-3-phosphocholine : A glycerophosphocholine that is glycero-3-phosphocholine substituted at positions 1 and 2 by octadecyl and methyl groups respectively.

edelfosine : A racemate comprising equimolar amounts of (R)- and (S)-edelfosine.

edelfosine: RN given refers to parent cpd
glycerophosphocholine
pd 173074aromatic amine;
biaryl;
dimethoxybenzene;
pyridopyrimidine;
tertiary amino compound;
ureas
antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor;
fibroblast growth factor receptor antagonist
2,4,6-tribromophenolbromophenolenvironmental contaminant;
fungicide;
marine metabolite
gw 2433GW 2433: binds peroxisome proliferator-activated receptor alpha (PPARalpha); structure in first source
3-methylcholanthrene3-methylcholanthrene : A pentacyclic ortho- and peri-fused polycyclic arene consisting of a dihydrocyclopenta[ij]tetraphene ring system with a methyl substituent at the 3-position.

Methylcholanthrene: A carcinogen that is often used in experimental cancer studies.
ortho- and peri-fused polycyclic arenearyl hydrocarbon receptor agonist;
carcinogenic agent
pleconarilWIN 63843: structure given in first source
cgp 524114,5-dianilinophthalimide : Phthalimide substituted at the 4- and 5-positions by anilino groups.

4,5-dianilinophthalimide: structure given in first source
phthalimidesgeroprotector;
tyrosine kinase inhibitor
N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenamideretinoid
5-iodo-2-(oxaloamino)benzoic acidorganoiodine compound
tacrinetacrine : A member of the class of acridines that is 1,2,3,4-tetrahydroacridine substituted by an amino group at position 9. It is used in the treatment of Alzheimer's disease.

Tacrine: A cholinesterase inhibitor that crosses the blood-brain barrier. Tacrine has been used to counter the effects of muscle relaxants, as a respiratory stimulant, and in the treatment of Alzheimer's disease and other central nervous system disorders.
acridines;
aromatic amine
EC 3.1.1.7 (acetylcholinesterase) inhibitor
aa 8612,3,5-trimethyl-6-(12-hydroxy-5,10-dodecadiynyl)-1,4-benzoquinone: structure given in first source

docebenone : A member of the class of benzoquinones that is p-benzoquinone in which the hydrogens are substituted by three methyl groups and a 12-hydroxydodeca-5,10-diyn-1-yl group.
1,4-benzoquinones;
acetylenic compound;
primary alcohol
EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor;
ferroptosis inhibitor
rtki cpdaromatic ether;
monochlorobenzenes;
quinazolines
antineoplastic agent;
antiviral agent;
epidermal growth factor receptor antagonist;
geroprotector
tyrphostin a23tyrphostin A23: inhibits EGF-stimulated thymidine incorporation as well as EGF-stimulated receptor autophosphorylation & tyrosine phosphorylation & cell proliferation; structure given in first sourcecatechols
am 5804-{[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid : An amidobenzoic acid obtained by formal condensation of the carboxy group of (5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)benzoic acid with the anilino group of 4-aminobenzoic acid. A selective RARalpha agonist.

Am 580: a selctive retinoic acid receptor (alpha) agonist; structure given in first source
amidobenzoic acid;
tetralins
antineoplastic agent;
retinoic acid receptor alpha/beta agonist
amiodaroneamiodarone : A member of the class of 1-benzofurans that is 1-benzofuran substituted by a butyl group at position 2 and a 4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl group at position 3. It is a cardiovascular drug used for the treatment of cardiac dysrhythmias.

Amiodarone: An antianginal and class III antiarrhythmic drug. It increases the duration of ventricular and atrial muscle action by inhibiting POTASSIUM CHANNELS and VOLTAGE-GATED SODIUM CHANNELS. There is a resulting decrease in heart rate and in vascular resistance.
1-benzofurans;
aromatic ketone;
organoiodine compound;
tertiary amino compound
cardiovascular drug
astemizoleastemizole : A piperidine compound having a 2-(4-methoxyphenyl)ethyl group at the 1-position and an N-[(4-fluorobenzyl)benzimidazol-2-yl]amino group at the 4-position.

Astemizole: Antihistamine drug now withdrawn from the market in many countries because of rare but potentially fatal side effects.
benzimidazoles;
piperidines
anti-allergic agent;
anticoronaviral agent;
H1-receptor antagonist
2,2-bis(4-glycidyloxyphenyl)propane2,2-bis(4-glycidyloxyphenyl)propane: structurediarylmethane
benzbromaronebenzbromarone : 1-Benzofuran substituted at C-2 and C-3 by an ethyl group and a 3,5-dibromo-4-hydroxybenzoyl group respectively. An inhibitor of CYP2C9, it is used as an anti-gout medication.

Benzbromarone: Uricosuric that acts by increasing uric acid clearance. It is used in the treatment of gout.
1-benzofurans;
aromatic ketone
uricosuric drug
benzo(a)pyreneBenzo(a)pyrene: A potent mutagen and carcinogen. It is a public health concern because of its possible effects on industrial workers, as an environmental pollutant, an as a component of tobacco smoke.

benzo[a]pyrene : An ortho- and peri-fused polycyclic arene consisting of five fused benzene rings.
ortho- and peri-fused polycyclic arenecarcinogenic agent;
mouse metabolite
beta-naphthoflavonebeta-naphthoflavone : An extended flavonoid resulting from the formal fusion of a benzene ring with the f side of flavone.

beta-Naphthoflavone: A polyaromatic hydrocarbon inducer of P4501A1 and P4501A2 cytochromes. (Proc Soc Exp Biol Med 1994 Dec:207(3):302-308)
extended flavonoid;
naphtho-gamma-pyrone;
organic heterotricyclic compound
aryl hydrocarbon receptor agonist
bisindolylmaleimide ibisindolylmaleimide I: a bis(indolyl)maleimide
bisindolylmaleimide ivindoles;
maleimides
ro 31-8425
bithionolbithionol : An aryl sulfide that is diphenyl sulfide in which each phenyl group is substituted at position 2 by hydroxy and at positions 3 and 5 by chlorine. A fungicide and anthelmintic, it was used in various topical drug products for the treatment of liver flukes, but withdrawn after being shown to be a potent photosensitizer with the potential to cause serious skin disorders.

Bithionol: Halogenated anti-infective agent that is used against trematode and cestode infestations.
aryl sulfide;
bridged diphenyl antifungal drug;
bridged diphenyl fungicide;
dichlorobenzene;
organochlorine pesticide;
polyphenol
antifungal agrochemical;
antiplatyhelmintic drug
bms 961BMS 961: a retinoic acid receptor gamma agonist; no further info available 10/2006
beta-glycerophosphoric acidbeta-glycerophosphoric acid: plays role in mineralization of bone in vitro

glycerol 2-phosphate : A glycerol monophosphate having the phosphate group at the 2-position.
glycerol monophosphateEscherichia coli metabolite;
plant metabolite
candesartan cilexetilcandesartan cilexetil: a prodrug which is metabolized to an active form candesartan to exert its biological effectsbiphenyls
cannabinolCannabinol: A physiologically inactive constituent of Cannabis sativa L.dibenzopyran
chelerythrinechelerythrine : A benzophenanthridine alkaloid isolated from the root of Zanthoxylum simulans, Chelidonium majus L., and other Papaveraceae.benzophenanthridine alkaloid;
organic cation
antibacterial agent;
antineoplastic agent;
EC 2.7.11.13 (protein kinase C) inhibitor
chloroxinechloroxine : A monohydroxyquinoline that is quinolin-8-ol in which the hydrogens at positions 5 and 7 have been substituted by chlorine. A synthetic antibacterial prepared by chlorination of quinolin-8-ol, it is used for the treatment of dandruff and seborrhoeic dermatitis of the scalp.monohydroxyquinoline;
organochlorine compound
antibacterial agent;
antifungal drug;
antiseborrheic
chlorpromazinechlorpromazine : A substituted phenothiazine in which the ring nitrogen at position 10 is attached to C-3 of an N,N-dimethylpropanamine moiety.

Chlorpromazine: The prototypical phenothiazine antipsychotic drug. Like the other drugs in this class chlorpromazine's antipsychotic actions are thought to be due to long-term adaptation by the brain to blocking DOPAMINE RECEPTORS. Chlorpromazine has several other actions and therapeutic uses, including as an antiemetic and in the treatment of intractable hiccup.
organochlorine compound;
phenothiazines;
tertiary amine
anticoronaviral agent;
antiemetic;
dopaminergic antagonist;
EC 3.4.21.26 (prolyl oligopeptidase) inhibitor;
phenothiazine antipsychotic drug
ciglitazoneciglitazone : An aromatic ether that consists of 1,3-thiazolidine-2,4-dione with position 5 substituted by a 4-[(1-methylcyclohexyl)methoxy]benzyl group. A selective PPARgamma agonist.

ciglitazone: structure given in second source; PPAR agonist used for type II diabetes
aromatic ether;
thiazolidinone
antineoplastic agent;
insulin-sensitizing drug
ciprofibratecyclopropanes;
monocarboxylic acid;
organochlorine compound
antilipemic drug
cl 387785CL 387785: structure in first source

N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}but-2-ynamide : A member of the class of quinazolines that is 4,6-diaminoquinazoine in which the one of the hydrogens attached to the amino group at position 4 has been replaced by a m-bromophenyl group while one of the hydrogens attached to the amino group at position 6 has been replaced by a but-2-ynoyl group.
bromobenzenes;
quinazolines;
secondary carboxamide;
ynamide
antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor;
epidermal growth factor receptor antagonist
clofibrateangiokapsul: contains clofibrate & insoitolnicotinatearomatic ether;
ethyl ester;
monochlorobenzenes
anticholesteremic drug;
antilipemic drug;
geroprotector;
PPARalpha agonist
clofibric acidclofibric acid : A monocarboxylic acid that is isobutyric acid substituted at position 2 by a p-chlorophenoxy group. It is a metabolite of the drug clofibrate.

Clofibric Acid: An antilipemic agent that is the biologically active metabolite of CLOFIBRATE.
aromatic ether;
monocarboxylic acid;
monochlorobenzenes
anticholesteremic drug;
antilipemic drug;
antineoplastic agent;
herbicide;
marine xenobiotic metabolite;
PPARalpha agonist
clotrimazoleconazole antifungal drug;
imidazole antifungal drug;
imidazoles;
monochlorobenzenes
antiinfective agent;
environmental contaminant;
xenobiotic
decanoic aciddecanoate : A fatty acid anion 10:0 that is the conjugate base of decanoic acid.

decanoic acid : A C10, straight-chain saturated fatty acid.
medium-chain fatty acid;
straight-chain saturated fatty acid
algal metabolite;
anti-inflammatory agent;
antibacterial agent;
human metabolite;
plant metabolite;
volatile oil component
dichlorophenDichlorophen: Nontoxic laxative vermicide effective for taenia infestation. It tends to produce colic and nausea. It is also used as a veterinary fungicide, anthelmintic, and antiprotozoan. (From Merck, 11th ed.)bridged diphenyl fungicide;
diarylmethane
dimercaproldimercaprol : A dithiol that is propane-1,2-dithiol in which one of the methyl hydrogens is replaced by a hydroxy group. a chelating agent originally developed during World War II as an experimental antidote against the arsenic-based poison gas Lewisite, it has been used clinically since 1949 for the treatment of poisoning by arsenic, mercury and gold. It can also be used for treatment of poisoning by antimony, bismuth and possibly thallium, and (with sodium calcium edetate) in cases of acute leaad poisoning. Administration is by (painful) intramuscular injection of a suspension of dimercaprol in peanut oil, typically every 4 hours for 2-10 days depending on the toxicity. In the past, dimercaprol was also used for the treatment of Wilson's disease, a severely debilitating genetic disorder in which the body tends to retain copper, with resultant liver and brain injury.

Dimercaprol: An anti-gas warfare agent that is effective against Lewisite (dichloro(2-chlorovinyl)arsine) and formerly known as British Anti-Lewisite or BAL. It acts as a chelating agent and is used in the treatment of arsenic, gold, and other heavy metal poisoning.
dithiol;
primary alcohol
chelator
n(6),n(6)-dimethyladenineN(6),N(6)-dimethyladenine : A tertiary amine that is adenine substituted at N-6 by geminal methyl groups.tertiary amine
domperidonedomperidone : 1-[3-(Piperidin-1-yl)propyl]-1,3-dihydro-2H-benzimidazol-2-one in which the 4-position of the piperidine ring is substituted by a 5-chloro-1,3-dihydro-2H-benzimidazol-2-on-1-yl group. A dopamine antagonist, it is used as an antiemetic for the short-term treatment of nausea and vomiting, and to control gastrointestinal effects of dopaminergic drugs given in the management of parkinsonism. The free base is used in oral suspensions, while the maleate salt is used in tablet preparations.

Domperidone: A specific blocker of dopamine receptors. It speeds gastrointestinal peristalsis, causes prolactin release, and is used as antiemetic and tool in the study of dopaminergic mechanisms.
benzimidazoles;
heteroarylpiperidine
antiemetic;
dopaminergic antagonist
donepezil2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxyindan-1-one : A member of the class of indanones that is 5,6-dimethoxyindan-1-one which is substituted at position 2 by an (N-benzylpiperidin-4-yl)methyl group.

donepezil : A racemate comprising equimolar amounts of (R)- and (S)-donepezil. A centrally acting reversible acetylcholinesterase inhibitor, its main therapeutic use is in the treatment of Alzheimer's disease where it is used to increase cortical acetylcholine.

Donepezil: An indan and piperidine derivative that acts as a selective and reversible inhibitor of ACETYLCHOLINESTERASE. Donepezil is highly selective for the central nervous system and is used in the management of mild to moderate DEMENTIA in ALZHEIMER DISEASE.
aromatic ether;
indanones;
piperidines;
racemate
EC 3.1.1.7 (acetylcholinesterase) inhibitor;
EC 3.1.1.8 (cholinesterase) inhibitor;
nootropic agent
ebastineorganic molecular entity
econazole1-{2-(4-chlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl}imidazole : A member of the class of imidazoles that is 1-(2,4-dichlorophenyl)-2-(imidazol-1-yl)ethanol in which the hydroxyl hydrogen is replaced by a 4-chlorobenzyl group.

econazole : A racemate composed of equimolar amounts of (R)- and (S)-econazole. Used (as its nitrate salt) to treat skin infections such as athlete's foot, jock itch, ringworm and other fungal skin infections.

Econazole: An imidazole derivative that is commonly used as a topical antifungal agent.
dichlorobenzene;
ether;
imidazoles;
monochlorobenzenes
endosulfanendosulfan : A cyclic sulfite ester that is 1,5,5a,6,9,9a-hexahydro-6,9-methano-2,4,3-benzodioxathiepine 3-oxide substituted by chloro groups at positions 6, 7, 8, 9, 10 and 10.

Endosulfan: A polychlorinated compound used for controlling a variety of insects. It is practically water-insoluble, but readily adheres to clay particles and persists in soil and water for several years. Its mode of action involves repetitive nerve-discharges positively correlated to increase in temperature. This compound is extremely toxic to most fish. (From Comp Biochem Physiol (C) 1993 Jul;105(3):347-61)
cyclic sulfite ester;
cyclodiene organochlorine insecticide
acaricide;
agrochemical;
GABA-gated chloride channel antagonist;
persistent organic pollutant
famprofazonefamprofazone: structure given in first source; ingredient of Gewodin; methamphetamine is a metabolite of this cpdpyrazoles;
ring assembly
felodipinefelodipine : The mixed (methyl, ethyl) diester of 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid. A calcium-channel blocker, it lowers blood pressure by reducing peripheral vascular resistance through a highly selective action on smooth muscle in arteriolar resistance vessels. It is used in the management of hypertension and angina pectoris.

Felodipine: A dihydropyridine calcium antagonist with positive inotropic effects. It lowers blood pressure by reducing peripheral vascular resistance through a highly selective action on smooth muscle in arteriolar resistance vessels.
dichlorobenzene;
dihydropyridine;
ethyl ester;
methyl ester
anti-arrhythmia drug;
antihypertensive agent;
calcium channel blocker;
vasodilator agent
fenbendazolefenbendazole : A member of the class of benzimidazoles that is 1H-benzimidazole which is substituted at positons 2 and 5 by (methoxycarbonyl)amino and phenylsulfanediyl groups, respectively. A broad-spectrum anthelmintic, it is used, particularly in veterinary medicine, for the treatment of nematodal infections.

Fenbendazole: Antinematodal benzimidazole used in veterinary medicine.
aryl sulfide;
benzimidazoles;
carbamate ester
antinematodal drug
fenofibratePharmavit: a polyvitamin product, comprising vitamins A, D2, B1, B2, B6, C, E, nicotinamide, & calcium pantothene; may be a promising agent for application to human populations exposed to carcinogenic and genetic hazards of ionizing radiation; RN from CHEMLINEaromatic ether;
chlorobenzophenone;
isopropyl ester;
monochlorobenzenes
antilipemic drug;
environmental contaminant;
geroprotector;
xenobiotic
fentanylfentanyl : A monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of N-phenyl-1-(2-phenylethyl)piperidin-4-amine with propanoic acid.

Fentanyl: A potent narcotic analgesic, abuse of which leads to habituation or addiction. It is primarily a mu-opioid agonist. Fentanyl is also used as an adjunct to general anesthetics, and as an anesthetic for induction and maintenance. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1078)
anilide;
monocarboxylic acid amide;
piperidines
adjuvant;
anaesthesia adjuvant;
anaesthetic;
intravenous anaesthetic;
mu-opioid receptor agonist;
opioid analgesic
flufenamic acidflufenamic acid : An aromatic amino acid consisting of anthranilic acid carrying an N-(trifluoromethyl)phenyl substituent. An analgesic and anti-inflammatory, it is used in rheumatic disorders.

Flufenamic Acid: An anthranilic acid derivative with analgesic, anti-inflammatory, and antipyretic properties. It is used in musculoskeletal and joint disorders and administered by mouth and topically. (From Martindale, The Extra Pharmacopoeia, 30th ed, p16)
aromatic amino acid;
organofluorine compound
antipyretic;
EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor;
non-narcotic analgesic;
non-steroidal anti-inflammatory drug
fluphenazineN-alkylpiperazine;
organofluorine compound;
phenothiazines
anticoronaviral agent;
dopaminergic antagonist;
phenothiazine antipsychotic drug
flutrimazoleflutrimazole : An imidazole antifungal agent that is imidazole in which the hydrogen attached to the nitrogen is replaced by a 2,4'-difluorotrityl group. A topical antifungal agent which displays potent broad-spectrum in vitro activity against dermatophytes, filamentous fungi and yeasts.imidazole antifungal drug;
imidazoles;
monofluorobenzenes
EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor
fosfosalfosfosal: reagent for testing the activity of certain enzymesaryl phosphate
gemfibrozilaromatic etherantilipemic drug
glyburideglyburide : An N-sulfonylurea that is acetohexamide in which the acetyl group is replaced by a 2-(5-chloro-2-methoxybenzamido)ethyl group.

Glyburide: An antidiabetic sulfonylurea derivative with actions like those of chlorpropamide
monochlorobenzenes;
N-sulfonylurea
anti-arrhythmia drug;
EC 2.7.1.33 (pantothenate kinase) inhibitor;
EC 3.6.3.49 (channel-conductance-controlling ATPase) inhibitor;
hypoglycemic agent
go 6976indolocarbazole;
organic heterohexacyclic compound
EC 2.7.11.13 (protein kinase C) inhibitor
gossypolGossypol: A dimeric sesquiterpene found in cottonseed (GOSSYPIUM). The (-) isomer is active as a male contraceptive (CONTRACEPTIVE AGENTS, MALE) whereas toxic symptoms are associated with the (+) isomer.
n-(2-(methylamino)ethyl)-5-isoquinolinesulfonamideisoquinolines;
sulfonamide
n-(2-aminoethyl)-5-isoquinolinesulfonamide
1-(5-isoquinolinesulfonyl)piperazineisoquinolines
fasudilfasudil : An isoquinoline substituted by a (1,4-diazepan-1-yl)sulfonyl group at position 5. It is a Rho-kinase inhibitor and its hydrochloride hydrate form is approved for the treatment of cerebral vasospasm and cerebral ischemia.

fasudil: intracellular calcium antagonist; structure in first source
isoquinolines;
N-sulfonyldiazepane
antihypertensive agent;
calcium channel blocker;
EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor;
geroprotector;
neuroprotective agent;
nootropic agent;
vasodilator agent
haloproginhaloprogin: minor descriptor (73-86); on-line & INDEX MEDICUS search PHENYL ETHERS (73-86)aromatic ether
hexachlorophenehexachlorophene : An organochlorine compound that is diphenylmethane in which each of the phenyl groups is substituted by chlorines at positions 2, 3, and 5, and by a hydroxy group at position 6. An antiseptic that is effective against Gram-positive organisms, it is used in soaps and creams for the treatment of various skin disorders. It is also used in agriculture as an acaricide and fungicide, but is not approved for such use within the European Union.

Hexachlorophene: A chlorinated bisphenol antiseptic with a bacteriostatic action against Gram-positive organisms, but much less effective against Gram-negative organisms. It is mainly used in soaps and creams and is an ingredient of various preparations used for skin disorders. (From Martindale, The Extra Pharmacopoeia, 30th ed, p797)
bridged diphenyl fungicide;
polyphenol;
trichlorobenzene
acaricide;
antibacterial agent;
antifungal agrochemical;
antiseptic drug
miltefosinemiltefosine : A phospholipid that is the hexadecyl monoester of phosphocholine.

miltefosine: hexadecyl phosphocholine derivative of cisplatin; did not substantially activate HIV long terminal repeat; less toxic than cisplatin
phosphocholines;
phospholipid
anti-inflammatory agent;
anticoronaviral agent;
antifungal agent;
antineoplastic agent;
antiprotozoal drug;
apoptosis inducer;
immunomodulator;
protein kinase inhibitor
indirubin-3'-monoximeindirubin-3'-monoxime : A member of the class of biindoles that is indirubin in which the keto group at position 3' has undergone condensation with hydroxylamine to form the corresponding oxime.

indirubin-3'-monoxime: has antiangiogenic activity
indomethacinindometacin : A member of the class of indole-3-acetic acids that is indole-3-acetic acid in which the indole ring is substituted at positions 1, 2 and 5 by p-chlorobenzoyl, methyl, and methoxy groups, respectively. A non-steroidal anti-inflammatory drug, it is used in the treatment of musculoskeletal and joint disorders including osteoarthritis, rheumatoid arthritis, gout, bursitis and tendinitis.

Indomethacin: A non-steroidal anti-inflammatory agent (NSAID) that inhibits CYCLOOXYGENASE, which is necessary for the formation of PROSTAGLANDINS and other AUTACOIDS. It also inhibits the motility of POLYMORPHONUCLEAR LEUKOCYTES.
aromatic ether;
indole-3-acetic acids;
monochlorobenzenes;
N-acylindole
analgesic;
drug metabolite;
EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor;
environmental contaminant;
gout suppressant;
non-steroidal anti-inflammatory drug;
xenobiotic;
xenobiotic metabolite
iodoquinoliodoquinol : A monohydroxyquinoline that is quinolin-8-ol in which the hydrogens at positions 5 and 7 are replaced by iodine. It is considered the drug of choice for treating asymptomatic or moderate forms of amoebiasis.

Iodoquinol: One of the halogenated 8-quinolinols widely used as an intestinal antiseptic, especially as an antiamebic agent. It is also used topically in other infections and may cause CNS and eye damage. It is known by very many similar trade names world-wide.
monohydroxyquinoline;
organoiodine compound
antiamoebic agent;
antibacterial agent;
antiprotozoal drug;
antiseptic drug
itraconazolepiperazines
4-(4'-hydroxyphenyl)-amino-6,7-dimethoxyquinazolineWHI P131: a quinazoline derivative, inhibitor of glioblastoma cell adhesion and migration
whi p154WHI P154: an anti-leukemic agent; structure in first source
1-(2-naphthalenyl)-3-[(phenylmethyl)-propan-2-ylamino]-1-propanoneZM39923: structure in first sourcenaphthalenes
1-(2-naphthalenyl)-2-propen-1-onenaphthalenes
staurosporine aglyconestaurosporine aglycone: metabolite from culture broth of Nocardiopsis sp.; a neurotrophin antag; inhibits BDNF TrkB receptor
nsc 664704kenpaullone : An indolobenzazepine that is paullone in which the hydrogen at position 9 is replaced by a bromo substituent. It is an ATP-competitive inhibitor of cyclin-dependent kinases (CDKs) and glycogen synthase kinase 3beta (GSK3beta).

kenpaullone: inhibits CDK1/cyclin B; structure in first source
indolobenzazepine;
lactam;
organobromine compound
cardioprotective agent;
EC 2.7.11.22 (cyclin-dependent kinase) inhibitor;
EC 2.7.11.26 (tau-protein kinase) inhibitor;
geroprotector
beta-lapachonebeta-lapachone : A benzochromenone that is 3,4-dihydro-2H-benzo[h]chromene-5,6-dione substituted by geminal methyl groups at position 2. Isolated from Tabebuia avellanedae, it exhibits antineoplastic and anti-inflammatory activities.

beta-lapachone: antineoplastic inhibitor of reverse transcriptase, DNA topoisomerase, and DNA polymerase
benzochromenone;
orthoquinones
anti-inflammatory agent;
antineoplastic agent;
plant metabolite
lg 100268LG 100268: a retinoid X receptor (RXR) selective compound; structure given in first source
loratadineloratadine : A benzocycloheptapyridine that is 6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine substituted by a chloro group at position 8 and a 1-(ethoxycarbonyl)piperidin-4-ylidene group at position 11. It is a H1-receptor antagonist commonly employed in the treatment of allergic disorders.

Loratadine: A second-generation histamine H1 receptor antagonist used in the treatment of allergic rhinitis and urticaria. Unlike most classical antihistamines (HISTAMINE H1 ANTAGONISTS) it lacks central nervous system depressing effects such as drowsiness.
benzocycloheptapyridine;
ethyl ester;
N-acylpiperidine;
organochlorine compound;
tertiary carboxamide
anti-allergic agent;
cholinergic antagonist;
geroprotector;
H1-receptor antagonist
2-(4-morpholinyl)-8-phenyl-4h-1-benzopyran-4-one2-(4-morpholinyl)-8-phenyl-4H-1-benzopyran-4-one: specific inhibitor of phosphatidylinositol 3-kinase; structure in first sourcechromones;
morpholines;
organochlorine compound
autophagy inhibitor;
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor;
geroprotector
mebendazolemebendazole : A carbamate ester that is methyl 1H-benzimidazol-2-ylcarbamate substituted by a benzoyl group at position 5.

Mebendazole: A benzimidazole that acts by interfering with CARBOHYDRATE METABOLISM and inhibiting polymerization of MICROTUBULES.
aromatic ketone;
benzimidazoles;
carbamate ester
antinematodal drug;
microtubule-destabilising agent;
tubulin modulator
mefenamic acidmefenamic acid : An aminobenzoic acid that is anthranilic acid in which one of the hydrogens attached to the nitrogen is replaced by a 2,3-dimethylphenyl group. Although classed as a non-steroidal anti-inflammatory drug, its anti-inflammatory properties are considered to be minor. It is used to relieve mild to moderate pain, including headaches, dental pain, osteoarthritis and rheumatoid arthritis.

Mefenamic Acid: A non-steroidal anti-inflammatory agent with analgesic, anti-inflammatory, and antipyretic properties. It is an inhibitor of cyclooxygenase.
aminobenzoic acid;
secondary amino compound
analgesic;
antipyretic;
antirheumatic drug;
EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor;
environmental contaminant;
non-steroidal anti-inflammatory drug;
xenobiotic
vitamin k 3Vitamin K 3: A synthetic naphthoquinone without the isoprenoid side chain and biological activity, but can be converted to active vitamin K2, menaquinone, after alkylation in vivo.1,4-naphthoquinones;
vitamin K
angiogenesis inhibitor;
antineoplastic agent;
EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor;
human urinary metabolite;
nutraceutical
miconazole1-[2-(2,4-dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl]imidazole : A member of the class of imidazoles that is 1-(2,4-dichlorophenyl)-2-(imidazol-1-yl)ethanol in which the hydroxyl hydrogen is replaced by a 2,4-dichlorobenzyl group.

miconazole : A racemate composed of equimolar amounts of (R)- and (S)-miconazole. Used (as its nitrate salt) to treat skin infections such as athlete's foot, jock itch, ringworm and other fungal skin infections. It inhibits the synthesis of ergosterol, a critical component of fungal cell membranes.

Miconazole: An imidazole antifungal agent that is used topically and by intravenous infusion.
dichlorobenzene;
ether;
imidazoles
minaprineminaprine: Agr 1240 refers to di-HCl; short-acting type A MAO inhibitor (MAOI) of mild potency; structuremorpholines;
pyridazines;
secondary amine
antidepressant;
antiparkinson drug;
cholinergic drug;
dopamine uptake inhibitor;
serotonin uptake inhibitor
mitotaneMitotane: A derivative of the insecticide DICHLORODIPHENYLDICHLOROETHANE that specifically inhibits cells of the adrenal cortex and their production of hormones. It is used to treat adrenocortical tumors and causes CNS damage, but no bone marrow depression.diarylmethane
mitoxantronemitoxantrone : A dihydroxyanthraquinone that is 1,4-dihydroxy-9,10-anthraquinone which is substituted by 6-hydroxy-1,4-diazahexyl groups at positions 5 and 8.

Mitoxantrone: An anthracenedione-derived antineoplastic agent.
dihydroxyanthraquinoneanalgesic;
antineoplastic agent
niclosamideniclosamide : A secondary carboxamide resulting from the formal condensation of the carboxy group of 5-chlorosalicylic acid with the amino group of 2-chloro-4-nitroaniline. It is an oral anthelmintic drug approved for use against tapeworm infections.

Niclosamide: An antihelmintic that is active against most tapeworms. (From Martindale, The Extra Pharmacopoeia, 30th ed, p48)
benzamides;
C-nitro compound;
monochlorobenzenes;
salicylanilides;
secondary carboxamide
anthelminthic drug;
anticoronaviral agent;
antiparasitic agent;
apoptosis inducer;
molluscicide;
piscicide;
STAT3 inhibitor
nilvadipinedihydropyridine;
isopropyl ester;
methyl ester;
nitrile
nimodipinenimodipine : A dihydropyridine that is 1,4-dihydropyridine which is substituted by methyl groups at positions 2 and 6, a (2-methoxyethoxy)carbonyl group at position 3, a m-nitrophenyl group at position 4, and an isopropoxycarbonyl group at position 5. An L-type calcium channel blocker, it acts particularly on cerebral circulation, and is used both orally and intravenously for the prevention and treatment of subarachnoid hemorrhage from ruptured intracranial aneurysm.

Nimodipine: A calcium channel blockader with preferential cerebrovascular activity. It has marked cerebrovascular dilating effects and lowers blood pressure.
2-methoxyethyl ester;
C-nitro compound;
dicarboxylic acids and O-substituted derivatives;
diester;
dihydropyridine;
isopropyl ester
antihypertensive agent;
calcium channel blocker;
cardiovascular drug;
vasodilator agent
nisoldipinemethyl 2-methylpropyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate : A dihydropyridine that is 1,4-dihydropyridine which is substituted by methyl groups at positions 2 and 6, a methoxycarbonyl group at position 3, an o-nitrophenyl group at position 4, and an isobutoxycarbonyl group at position 5. The racemate, a calcium channel blocker, is used in the treatment of hypertension and angina pectoris.

nisoldipine : A racemate consisting of equimolar amounts of (R)- and (S)-nisoldipine. A calcium channel blocker, it is used in the treatment of hypertension and angina pectoris.

Nisoldipine: A dihydropyridine calcium channel antagonist that acts as a potent arterial vasodilator and antihypertensive agent. It is also effective in patients with cardiac failure and angina.
C-nitro compound;
dicarboxylic acids and O-substituted derivatives;
diester;
dihydropyridine;
methyl ester
nu6102NU6102: structure in first source
oxaprozinoxaprozin : A monocarboxylic acid that is a propionic acid derivative having a 4,5-diphenyl-1,3-oxazol-2-yl substituent at position 3. It is non-steroidal anti-inflammatory drug commonly used to relieve the pain and inflammatory responses associated with osteoarthritis and rheumatoid arthritis.

Oxaprozin: An oxazole-propionic acid derivative, cyclooxygenase inhibitor, and non-steroidal anti-inflammatory drug that is used in the treatment of pain and inflammation associated with of OSTEOARTHRITIS; RHEUMATOID ARTHRITIS; and ARTHRITIS, JUVENILE.
1,3-oxazoles;
monocarboxylic acid
analgesic;
non-steroidal anti-inflammatory drug
oxatomideoxatomide : A member of the class of benzimidazoles that is 1,3-dihydro-2H-benzimidazol-2-one substituted by a 3-[4-(diphenylmethyl)piperazin-1-yl]propyl group at position 1. It is an anti-allergic drug.

oxatomide: structure; an anti-allergic & an anti-asthmatic
benzimidazoles;
diarylmethane;
N-alkylpiperazine
anti-allergic agent;
anti-inflammatory agent;
geroprotector;
H1-receptor antagonist;
serotonergic antagonist
papaverinepapaverine : A benzylisoquinoline alkaloid that is isoquinoline substituted by methoxy groups at positions 6 and 7 and a 3,4-dimethoxybenzyl group at position 1. It has been isolated from Papaver somniferum.

Papaverine: An alkaloid found in opium but not closely related to the other opium alkaloids in its structure or pharmacological actions. It is a direct-acting smooth muscle relaxant used in the treatment of impotence and as a vasodilator, especially for cerebral vasodilation. The mechanism of its pharmacological actions is not clear, but it apparently can inhibit phosphodiesterases and it may have direct actions on calcium channels.
benzylisoquinoline alkaloid;
dimethoxybenzene;
isoquinolines
antispasmodic drug;
vasodilator agent
4-chlorophenol4-chlorophenol : A monochlorophenol substituted at the pare position by a chlorine atom.

4-chlorophenol: used as a root canal irrigant
monochlorophenol
pd 1530354-((3-bromophenyl)amino)-6,7-dimethoxyquinazoline: structure given in first source

PD-153035 : A member of the class of quinazolines carrying a 3-bromophenylamino substituent at position 4 and two methoxy substituents at positions 6 and 7.
aromatic amine;
aromatic ether;
bromobenzenes;
quinazolines;
secondary amino compound
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor;
epidermal growth factor receptor antagonist
pd168393PD 168393 : A member of the class of quinazolines carrying bromoanilino and acrylamido substituents at positions 4 and 6 respectively.acrylamides;
bromobenzenes;
quinazolines;
secondary carboxamide;
substituted aniline
epidermal growth factor receptor antagonist
perhexilinePerhexiline: 2-(2,2-Dicyclohexylethyl)piperidine. Coronary vasodilator used especially for angina of effort. It may cause neuropathy and hepatitis.piperidinescardiovascular drug
pioglitazonepioglitazone : A member of the class of thiazolidenediones that is 1,3-thiazolidine-2,4-dione substituted by a benzyl group at position 5 which in turn is substituted by a 2-(5-ethylpyridin-2-yl)ethoxy group at position 4 of the phenyl ring. It exhibits hypoglycemic activity.

Pioglitazone: A thiazolidinedione and PPAR GAMMA agonist that is used in the treatment of TYPE 2 DIABETES MELLITUS.
aromatic ether;
pyridines;
thiazolidinediones
antidepressant;
cardioprotective agent;
EC 2.7.1.33 (pantothenate kinase) inhibitor;
EC 6.2.1.3 (long-chain-fatty-acid--CoA ligase) inhibitor;
ferroptosis inhibitor;
geroprotector;
hypoglycemic agent;
insulin-sensitizing drug;
PPARgamma agonist;
xenobiotic
1-NA-PP1pyrazolopyrimidinetyrosine kinase inhibitor
ag 18793-(4-chlorophenyl)-1-(1,1-dimethylethyl)-1H-pyrazolo(3,4-d)pyrimidin-4-amine: Fyn kinase inhibitoraromatic amine;
monochlorobenzenes;
pyrazolopyrimidine
beta-adrenergic antagonist;
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor;
geroprotector
ono 1078pranlukast: SRS-A antagonist; leukotriene D4 receptor antagonistchromones
prazosinprazosin : A member of the class of piperazines that is piperazine substituted by a furan-2-ylcarbonyl group and a 4-amino-6,7-dimethoxyquinazolin-2-yl group at positions 1 and 4 respectively.

Prazosin: A selective adrenergic alpha-1 antagonist used in the treatment of HEART FAILURE; HYPERTENSION; PHEOCHROMOCYTOMA; RAYNAUD DISEASE; PROSTATIC HYPERTROPHY; and URINARY RETENTION.
aromatic ether;
furans;
monocarboxylic acid amide;
piperazines;
quinazolines
alpha-adrenergic antagonist;
antihypertensive agent;
EC 3.4.21.26 (prolyl oligopeptidase) inhibitor
prochlorperazineprochlorperazine : A member of the class of phenothiazines that is 10H-phenothiazine having a chloro substituent at the 2-position and a 3-(4-methylpiperazin-1-yl)propyl group at the N-10 position.

Prochlorperazine: A phenothiazine antipsychotic used principally in the treatment of NAUSEA; VOMITING; and VERTIGO. It is more likely than CHLORPROMAZINE to cause EXTRAPYRAMIDAL DISORDERS. (From Martindale, The Extra Pharmacopoeia, 30th ed, p612)
N-alkylpiperazine;
N-methylpiperazine;
organochlorine compound;
phenothiazines
alpha-adrenergic antagonist;
antiemetic;
cholinergic antagonist;
dopamine receptor D2 antagonist;
dopaminergic antagonist;
EC 3.4.21.26 (prolyl oligopeptidase) inhibitor;
first generation antipsychotic
propafenonepropafenone : An aromatic ketone that is 3-(propylamino)propane-1,2-diol in which the hydrogen of the primary hydroxy group is replaced by a 2-(3-phenylpropanoyl)phenyl group. It is a class 1C antiarrhythmic drug with local anesthetic effects, and is used as the hydrochloride salt in the management of supraventricular and ventricular arrhythmias.

Propafenone: An antiarrhythmia agent that is particularly effective in ventricular arrhythmias. It also has weak beta-blocking activity.
aromatic ketone;
secondary alcohol;
secondary amino compound
anti-arrhythmia drug
propranololpropranolol : A propanolamine that is propan-2-ol substituted by a propan-2-ylamino group at position 1 and a naphthalen-1-yloxy group at position 3.

Propranolol: A widely used non-cardioselective beta-adrenergic antagonist. Propranolol has been used for MYOCARDIAL INFARCTION; ARRHYTHMIA; ANGINA PECTORIS; HYPERTENSION; HYPERTHYROIDISM; MIGRAINE; PHEOCHROMOCYTOMA; and ANXIETY but adverse effects instigate replacement by newer drugs.
naphthalenes;
propanolamine;
secondary amine
anti-arrhythmia drug;
antihypertensive agent;
anxiolytic drug;
beta-adrenergic antagonist;
environmental contaminant;
human blood serum metabolite;
vasodilator agent;
xenobiotic
rabeprazoleRabeprazole: A 4-(3-methoxypropoxy)-3-methylpyridinyl derivative of timoprazole that is used in the therapy of STOMACH ULCERS and ZOLLINGER-ELLISON SYNDROME. The drug inhibits H(+)-K(+)-EXCHANGING ATPASE which is found in GASTRIC PARIETAL CELLS.benzimidazoles;
pyridines;
sulfoxide
anti-ulcer drug;
EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor
raloxifeneraloxifene : A member of the class of 1-benzothiophenes that is 1-benzothiophene in which the hydrogens at positions 2, 3, and 6 have been replaced by p-hydroxyphenyl, p-[2-(piperidin-1-yl)ethoxy]benzoyl, and hydroxy groups, respectively.1-benzothiophenes;
aromatic ketone;
N-oxyethylpiperidine;
phenols
bone density conservation agent;
estrogen antagonist;
estrogen receptor modulator
ro 31-8220Ro 31-8220: a protein kinase C inhibitorimidothiocarbamic ester;
indoles;
maleimides
EC 2.7.11.13 (protein kinase C) inhibitor
sb 2021904-(4-fluorophenyl)-2-(4-hydroxyphenyl)-5-(4-pyridyl)imidazole: structure given in first source; inhibits p38 MAP kinaseimidazoles;
organofluorine compound;
phenols;
pyridines
apoptosis inducer;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor
sodium fluoridefluoride saltmutagen
spiroxatrinespiroxatrine: structureimidazolidines
stearic acidoctadecanoic acid : A C18 straight-chain saturated fatty acid component of many animal and vegetable lipids. As well as in the diet, it is used in hardening soaps, softening plastics and in making cosmetics, candles and plastics.long-chain fatty acid;
saturated fatty acid;
straight-chain saturated fatty acid
algal metabolite;
Daphnia magna metabolite;
human metabolite;
plant metabolite
imatinibaromatic amine;
benzamides;
N-methylpiperazine;
pyridines;
pyrimidines
antineoplastic agent;
apoptosis inducer;
tyrosine kinase inhibitor
vorinostatvorinostat : A dicarboxylic acid diamide comprising suberic (octanedioic) acid coupled to aniline and hydroxylamine. A histone deacetylase inhibitor, it is marketed under the name Zolinza for the treatment of cutaneous T cell lymphoma (CTCL).

Vorinostat: A hydroxamic acid and anilide derivative that acts as a HISTONE DEACETYLASE inhibitor. It is used in the treatment of CUTANEOUS T-CELL LYMPHOMA and SEZARY SYNDROME.
dicarboxylic acid diamide;
hydroxamic acid
antineoplastic agent;
apoptosis inducer;
EC 3.5.1.98 (histone deacetylase) inhibitor
sulconazole1-{2-[(4-chlorobenzyl)sulfanyl]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole : A member of the class of imidazoles that is 1-ethyl-1H-imidazole in which one of the hydrogens of the methyl group is replaced by a (4-chlorobenzyl)sulfanediyl group while a second is replaced by a 2,4-dichlorophenyl group.

sulconazole : A racemate comprising equimolar amounts of (R)- and (S)-sulconazole. An antifungal agent with activity against Candida species, it is used (generally as the nitrate salt) for the topical treatment of fungal skin infections.

sulconazole: RN given refers to cpd with unspecified isomeric designation; structure given in first source
dichlorobenzene;
imidazoles;
monochlorobenzenes;
organic sulfide
sulfasalazinesulfasalazine : An azobenzene consisting of diphenyldiazene having a carboxy substituent at the 4-position, a hydroxy substituent at the 3-position and a 2-pyridylaminosulphonyl substituent at the 4'-position.

Sulfasalazine: A drug that is used in the management of inflammatory bowel diseases. Its activity is generally considered to lie in its metabolic breakdown product, 5-aminosalicylic acid (see MESALAMINE) released in the colon. (From Martindale, The Extra Pharmacopoeia, 30th ed, p907)
suraminsuramin : A member of the class of phenylureas that is urea in which each of the amino groups has been substituted by a 3-({2-methyl-5-[(4,6,8-trisulfo-1-naphthyl)carbamoyl]phenyl}carbamoyl)phenyl group. An activator of both the rabbit skeletal muscle RyR1 and sheep cardiac RyR2 isoform ryanodine receptor channels, it has been used for the treatment of human African trypanosomiasis for over 100 years.

Suramin: A polyanionic compound with an unknown mechanism of action. It is used parenterally in the treatment of African trypanosomiasis and it has been used clinically with diethylcarbamazine to kill the adult Onchocerca. (From AMA Drug Evaluations Annual, 1992, p1643) It has also been shown to have potent antineoplastic properties.
naphthalenesulfonic acid;
phenylureas;
secondary carboxamide
angiogenesis inhibitor;
antinematodal drug;
antineoplastic agent;
apoptosis inhibitor;
EC 2.7.11.13 (protein kinase C) inhibitor;
GABA antagonist;
GABA-gated chloride channel antagonist;
purinergic receptor P2 antagonist;
ryanodine receptor agonist;
trypanocidal drug
tazarotenetazarotene : The ethyl ester of tazarotenic acid. A prodrug for tazarotenic acid, it is used for the treatment of psoriasis, acne, and sun-damaged skin.

tazarotene: a topical acetylenic retinoid; a topical kerytolytic
acetylenic compound;
ethyl ester;
pyridines;
retinoid;
thiochromane
keratolytic drug;
prodrug;
teratogenic agent
terfenadineTerfenadine: A selective histamine H1-receptor antagonist devoid of central nervous system depressant activity. The drug was used for ALLERGY but withdrawn due to causing LONG QT SYNDROME.diarylmethane
2,4-thiazolidinedione1,3-thiazolidine-2,4-dione : A thiazolidenedione carrying oxo substituents at positions 2 and 4.

thiazolidine-2,4-dione: structure in first source
thiazolidenedione
thioridazinethioridazine : A phenothiazine derivative having a methylsulfanyl subsitituent at the 2-position and a (1-methylpiperidin-2-yl)ethyl] group at the N-10 position.

Thioridazine: A phenothiazine antipsychotic used in the management of PHYCOSES, including SCHIZOPHRENIA.
phenothiazines;
piperidines
alpha-adrenergic antagonist;
dopaminergic antagonist;
EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor;
EC 3.4.21.26 (prolyl oligopeptidase) inhibitor;
first generation antipsychotic;
H1-receptor antagonist;
serotonergic antagonist
troglitazoneTroglitazone: A chroman and thiazolidinedione derivative that acts as a PEROXISOME PROLIFERATOR-ACTIVATED RECEPTORS (PPAR) agonist. It was formerly used in the treatment of TYPE 2 DIABETES MELLITUS, but has been withdrawn due to hepatotoxicity.chromanes;
thiazolidinone
anticoagulant;
anticonvulsant;
antineoplastic agent;
antioxidant;
EC 6.2.1.3 (long-chain-fatty-acid--CoA ligase) inhibitor;
ferroptosis inhibitor;
hypoglycemic agent;
platelet aggregation inhibitor;
vasodilator agent
whi p180
pirinixic acidpirinixic acid: structurearyl sulfide;
organochlorine compound;
pyrimidines
ici 204,219zafirlukast: a leukotriene D4 receptor antagonistcarbamate ester;
indoles;
N-sulfonylcarboxamide
anti-asthmatic agent;
leukotriene antagonist
cephaloridinecefaloridine : A cephalosporin compound having pyridinium-1-ylmethyl and 2-thienylacetamido side-groups. A first-generation semisynthetic derivative of cephalosporin C.

Cephaloridine: A cephalosporin antibiotic.
beta-lactam antibiotic allergen;
cephalosporin;
semisynthetic derivative
antibacterial drug
thymidinepyrimidine 2'-deoxyribonucleosideEscherichia coli metabolite;
human metabolite;
metabolite;
mouse metabolite
floxuridinefloxuridine : A pyrimidine 2'-deoxyribonucleoside compound having 5-fluorouracil as the nucleobase; used to treat hepatic metastases of gastrointestinal adenocarcinomas and for palliation in malignant neoplasms of the liver and gastrointestinal tract.

Floxuridine: An antineoplastic antimetabolite that is metabolized to fluorouracil when administered by rapid injection; when administered by slow, continuous, intra-arterial infusion, it is converted to floxuridine monophosphate. It has been used to treat hepatic metastases of gastrointestinal adenocarcinomas and for palliation in malignant neoplasms of the liver and gastrointestinal tract.
nucleoside analogue;
organofluorine compound;
pyrimidine 2'-deoxyribonucleoside
antimetabolite;
antineoplastic agent;
antiviral drug;
radiosensitizing agent
3,3',5-triiodothyroacetic acidtiratricol : A monocarboxylic acid that is (4-hydroxy-3,5-diiodophenyl)acetic acid in which the phenolic hydroxy group has been replaced by a 4-hydroxy-3-iodophenoxy group. It is a thyroid hormone analogue that has been used in the treatment of thyroid hormone resistance syndrome.
3,3',5-triiodothyropropionic acidaromatic ether
thyroxinethyroxine : An iodothyronine compound having iodo substituents at the 3-, 3'-, 5- and 5'-positions.

Thyroxine: The major hormone derived from the thyroid gland. Thyroxine is synthesized via the iodination of tyrosines (MONOIODOTYROSINE) and the coupling of iodotyrosines (DIIODOTYROSINE) in the THYROGLOBULIN. Thyroxine is released from thyroglobulin by proteolysis and secreted into the blood. Thyroxine is peripherally deiodinated to form TRIIODOTHYRONINE which exerts a broad spectrum of stimulatory effects on cell metabolism.
2-halophenol;
iodophenol;
L-phenylalanine derivative;
non-proteinogenic L-alpha-amino acid;
thyroxine;
thyroxine zwitterion
antithyroid drug;
human metabolite;
mouse metabolite;
thyroid hormone
idoxuridineorganoiodine compound;
pyrimidine 2'-deoxyribonucleoside
antiviral drug;
DNA synthesis inhibitor
triiodothyronine3,3',5-triiodo-L-thyronine : An iodothyronine compound having iodo substituents at the 3-, 3'- and 5-positions. Although some is produced in the thyroid, most of the 3,3',5-triiodo-L-thyronine in the body is generated by mono-deiodination of L-thyroxine in the peripheral tissues. Its metabolic activity is about 3 to 5 times that of L-thyroxine. The sodium salt is used in the treatment of hypothyroidism.

Triiodothyronine: A T3 thyroid hormone normally synthesized and secreted by the thyroid gland in much smaller quantities than thyroxine (T4). Most T3 is derived from peripheral monodeiodination of T4 at the 5' position of the outer ring of the iodothyronine nucleus. The hormone finally delivered and used by the tissues is mainly T3.
2-halophenol;
amino acid zwitterion;
iodophenol;
iodothyronine
human metabolite;
mouse metabolite;
thyroid hormone
allyl isothiocyanateallyl isothiocyanate : An isothiocyanate with the formula CH2=CHCH2N=C=S. A colorless oil with boiling point 152degreeC, it is responsible for the pungent taste of mustard, horseradish, and wasabi.

allyl isothiocyanate: used in the manufacture of flavors, war gases; medical use as a counterirritant; structure
alkenyl isothiocyanate;
isothiocyanate
antimicrobial agent;
antineoplastic agent;
apoptosis inducer;
lachrymator;
metabolite
ethinyl estradiol17alpha-ethynylestradiol : A 3-hydroxy steroid that is estradiol substituted by a ethynyl group at position 17. It is a xenoestrogen synthesized from estradiol and has been shown to exhibit high estrogenic potency on oral administration.

Ethinyl Estradiol: A semisynthetic alkylated ESTRADIOL with a 17-alpha-ethinyl substitution. It has high estrogenic potency when administered orally, and is often used as the estrogenic component in ORAL CONTRACEPTIVES.
17-hydroxy steroid;
3-hydroxy steroid;
terminal acetylenic compound
xenoestrogen
chlordanChlordan: A highly poisonous organochlorine insecticide. The EPA has cancelled registrations of pesticides containing this compound with the exception of its use through subsurface ground insertion for termite control and the dipping of roots or tops of non-food plants. (From Merck Index, 11th ed)cyclodiene organochlorine insecticideGABA-gated chloride channel antagonist;
persistent organic pollutant
2,3,4,6-tetrachlorophenol2,3,4,6-tetrachlorophenol : A tetrachlorophenol in which the chlorines are located at positions 2, 3, 4, and 6.

2,3,4,6-tetrachlorophenol: RN given refers to parent cpd; see also record for tetrachlorophenol with locants for chloro groups not specified
tetrachlorophenolxenobiotic metabolite
bromodeoxyuridineBromodeoxyuridine: A nucleoside that substitutes for thymidine in DNA and thus acts as an antimetabolite. It causes breaks in chromosomes and has been proposed as an antiviral and antineoplastic agent. It has been given orphan drug status for use in the treatment of primary brain tumors.pyrimidine 2'-deoxyribonucleosideantimetabolite;
antineoplastic agent
levodopaL-dopa : An optically active form of dopa having L-configuration. Used to treat the stiffness, tremors, spasms, and poor muscle control of Parkinson's disease

Levodopa: The naturally occurring form of DIHYDROXYPHENYLALANINE and the immediate precursor of DOPAMINE. Unlike dopamine itself, it can be taken orally and crosses the blood-brain barrier. It is rapidly taken up by dopaminergic neurons and converted to DOPAMINE. It is used for the treatment of PARKINSONIAN DISORDERS and is usually given with agents that inhibit its conversion to dopamine outside of the central nervous system.
amino acid zwitterion;
dopa;
L-tyrosine derivative;
non-proteinogenic L-alpha-amino acid
allelochemical;
antidyskinesia agent;
antiparkinson drug;
dopaminergic agent;
hapten;
human metabolite;
mouse metabolite;
neurotoxin;
plant growth retardant;
plant metabolite;
prodrug
edetic acidEdetic Acid: A chelating agent that sequesters a variety of polyvalent cations such as CALCIUM. It is used in pharmaceutical manufacturing and as a food additive.ethylenediamine derivative;
polyamino carboxylic acid;
tetracarboxylic acid
anticoagulant;
antidote;
chelator;
copper chelator;
geroprotector
adenosine monophosphateAdenosine Monophosphate: Adenine nucleotide containing one phosphate group esterified to the sugar moiety in the 2'-, 3'-, or 5'-position.adenosine 5'-phosphate;
purine ribonucleoside 5'-monophosphate
adenosine A1 receptor agonist;
cofactor;
EC 3.1.3.1 (alkaline phosphatase) inhibitor;
EC 3.1.3.11 (fructose-bisphosphatase) inhibitor;
fundamental metabolite;
micronutrient;
nutraceutical
berlition(R)-lipoic acid : The (R)-enantiomer of lipoic acid. A vitamin-like, C8 thia fatty acid with anti-oxidant properties.

berlition: antioxidant preparation containing alpha-lipoic acid, used in the neuroprotective therapy of chronic brain ischemia for correction of free-radical processes

lipoic acid : A heterocyclic thia fatty acid comprising pentanoic acid with a 1,2-dithiolan-3-yl group at the 5-position.
dithiolanes;
heterocyclic fatty acid;
lipoic acid;
thia fatty acid
cofactor;
nutraceutical;
prosthetic group
gliotoxingliotoxin : A pyrazinoindole with a disulfide bridge spanning a dioxo-substituted pyrazine ring; mycotoxin produced by several species of fungi.

Gliotoxin: A fungal toxin produced by various species of Trichoderma, Gladiocladium fimbriatum, Aspergillus fumigatus, and Penicillium. It is used as an immunosuppressive agent.
dipeptide;
organic disulfide;
organic heterotetracyclic compound;
pyrazinoindole
antifungal agent;
EC 2.5.1.58 (protein farnesyltransferase) inhibitor;
immunosuppressive agent;
mycotoxin;
proteasome inhibitor
benziodaronebenziodarone: minor descriptor (75-89); on-line & INDEX MEDICUS search BENZOFURANS (68-89) & IODOBENZOATES (74)aromatic ketone
trifluridinetrifluridine : A pyrimidine 2'-deoxyribonucleoside compound having 5-trifluoromethyluracil as the nucleobase. An antiviral drug used mainly in the treatment of primary keratoconjunctivitis and recurrent epithelial keratitis.

Trifluridine: An antiviral derivative of THYMIDINE used mainly in the treatment of primary keratoconjunctivitis and recurrent epithelial keratitis due to HERPES SIMPLEX virus. (From Martindale, The Extra Pharmacopoeia, 30th ed, p557)
nucleoside analogue;
organofluorine compound;
pyrimidine 2'-deoxyribonucleoside
antimetabolite;
antineoplastic agent;
antiviral drug;
EC 2.1.1.45 (thymidylate synthase) inhibitor
phenacyl bromidephenacyl bromide : An alpha-bromoketone that is acetophenone substituted by a bromo group at position 2.

phenacyl bromide: structure
acetophenones;
alpha-bromoketone
metabolite
dichlorodiphenyldichloroethaneDichlorodiphenyldichloroethane: An organochlorine insecticide that is slightly irritating to the skin. (From Merck Index, 11th ed, p482)chlorophenylethane;
monochlorobenzenes;
organochlorine insecticide
xenobiotic metabolite
methylprednisolone6alpha-methylprednisolone : The 6alpha-stereoisomer of 6-methylprednisolone.

Methylprednisolone: A PREDNISOLONE derivative with similar anti-inflammatory action.
6-methylprednisolone;
primary alpha-hydroxy ketone;
tertiary alpha-hydroxy ketone
adrenergic agent;
anti-inflammatory drug;
antiemetic;
environmental contaminant;
neuroprotective agent;
xenobiotic
phthalimidephthalimide : A dicarboximide that is 2,3-dihydro-1H-isoindole substituted by oxo groups at positions 1 and 3.

phthalimide: RN given refers to parent cpd
phthalimides
thiophene-3-carboxylic acidthiophene-3-carboxylic acid: structure in first source
1-naphthylphenylamineN-phenyl-1-naphthylamine: RN given refers to 1-naphthylamine cpd; structurenaphthalenes
2-phenylphenol2-phenylphenol: RN given refers to parent cpd; structure

biphenyl-2-ol : A member of the class of hydroxybiphenyls that is biphenyl substituted by a hydroxy group at position 2. It is generally used as a post-harvest fungicide for citrus fruits.
hydroxybiphenylsantifungal agrochemical;
environmental food contaminant
phenidonephenidone: photographic developer; RN given refers to parent cpd; structure
methyleugenolmethyleugenol: structurephenylpropanoid
ethyl benzoateethyl benzoate : A benzoate ester obtained by condensation of benzoic acid and ethanol. It is a volatile oil component found in ripe kiwifruit, cranberry juice, and palm kernel oil.benzoate ester;
ethyl ester
flavouring agent;
fragrance;
volatile oil component
butylparabenorganic molecular entity
4,4'-thiobis(6-tert-butyl-3-cresol)4,4'-thiobis(6-tert-butyl-3-cresol): structure given in first source
thiophene-2-carboxaldehydeformylthiophene : An aldehyde that is thiophene substituted by a formyl group at position 2.

thiophene-2-carboxaldehyde: structure in first source
aldehyde;
thiophenes
metabolite
trans-4-tert-butylcyclohexanol4-tert-butylcyclohexanol: a TRPV1 channel antagonist for treating sensitive skin; structure in first source
acetophenoneacetophenone : A methyl ketone that is acetone in which one of the methyl groups has been replaced by a phenyl group.acetophenonesanimal metabolite;
photosensitizing agent;
xenobiotic
3-hydroxybenzoic acid3-hydroxybenzoic acid : A monohydroxybenzoic acid that is benzoic acid substituted by a hydroxy group at position 3. It has been isolated from Taxus baccata. It is used as an intermediate in the synthesis of plasticisers, resins, pharmaceuticals, etc.

3-hydroxybenzoic acid: RN given refers to parent cpd
monohydroxybenzoic acidbacterial metabolite;
plant metabolite
4-bromophenacyl bromide4-bromophenacyl bromide: phospholipidase A(2) inhibitor; structure
4-chloroacetophenone
1,3-diphenylurea1,3-diphenylurea : A member of the class of phenylureas that is urea in which one of the hydrogens of each amino group is replaced by a phenyl group. It is present in coconut milk (Cocos nucifera).phenylureascytokinin;
plant metabolite
12-hydroxy stearic acid12-hydroxy stearic acid: structure in first source

12-hydroxyoctadecanoic acid : A hydroxy fatty acid that is stearic acid bearing a hydroxy substituent at position 12.
hydroxyoctadecanoic acid;
secondary alcohol
bacterial xenobiotic metabolite;
plant metabolite
maleic anhydridemaleic anhydride : A cyclic dicarboxylic anhydride that is the cyclic anhydride of maleic acid.

Maleic Anhydrides: Used in copolymerization reactions, in the Diels-Alder(diene)synthesis, in the preparation of resins, pharmaceuticals and agricultural chemicals. It is a powerful irritant and causes burns.
cyclic dicarboxylic anhydride;
furans
allergen
3-chlorophenol3-chlorophenol : A monochlorophenol carrying the chloro substituent at position 3.monochlorophenol
ergotamineergotamine : A peptide ergot alkaloid that is dihydroergotamine in which a double bond replaces the single bond between positions 9 and 10.

Ergotamine: A vasoconstrictor found in ergot of Central Europe. It is a serotonin agonist that has been used as an oxytocic agent and in the treatment of MIGRAINE DISORDERS.
peptide ergot alkaloidalpha-adrenergic agonist;
mycotoxin;
non-narcotic analgesic;
oxytocic;
serotonergic agonist;
vasoconstrictor agent
dicofoldicofol : A tertiary alcohol that is DDT in which the benzylic hydrogen has been replaced by a hydroxy group.

Dicofol: An organochlorine insecticide.
monochlorobenzenes;
organochlorine acaricide;
tertiary alcohol
2,2'-methylenebis(4-methyl-6-tert-butylphenol)diarylmethane
benzethonium chloridebenzethonium chloride : A (synthetic) quaternary ammonium salt that is benzyldimethylamine in which the nitrogen is quaternised by a 2-{2-[p-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethyl group, with chloride as the counter-ion. An antiseptic and disinfectant, it is active against a broad spectrum of bacteria, fungi, moulds and viruses.aromatic ether;
chloride salt;
quaternary ammonium salt
antibacterial agent;
antifungal agent;
antiseptic drug;
antiviral agent;
disinfectant
pyrazolanthroneanthra[1,9-cd]pyrazol-6(2H)-one : A member of the class of anthrapyrazoles that is anthra[1,9-cd]pyrazole substituted at position 6 by an oxo group. An inhibitor of c-Jun N-terminal kinase.

pyrazolanthrone: JNK (c-Jun N-terminal kinase) inhibitor; structure in first source
anthrapyrazole;
aromatic ketone;
cyclic ketone
antineoplastic agent;
c-Jun N-terminal kinase inhibitor;
geroprotector
1,4-naphthoquinone1,4-naphthoquinone : The parent structure of the family of 1,4-naphthoquinones, in which the oxo groups of the quinone moiety are at positions 1 and 4 of the naphthalene ring. Derivatives have pharmacological properties.

naphthoquinone : A polycyclic aromatic ketone metabolite of naphthalene.
1,4-naphthoquinones
2-Phenylethyl 2-aminobenzoatebenzoate ester
phenazopyridine hydrochloridephenazopyridine hydrochloride : A hydrochloride obtained by combining phenazopyridine with one equivalent of hydrochloric acid. A local anesthetic that has topical analgesic effect on mucosa lining of the urinary tract. Its use is limited by problems with toxicity (primarily blood disorders) and potential carcinogenicity.hydrochloridecarcinogenic agent;
local anaesthetic;
non-narcotic analgesic
4-tert-octylphenol4-tert-octylphenol: structure given in first sourcealkylbenzene
sterogenolcetylpyridinium bromide : A pyridinium salt that has N-hexadecylpyridinium as the cation and bromide as the anion.

hexadecylpyridinium bromide: structure in first source
bromide salt;
pyridinium salt
antiseptic drug;
EC 2.7.11.18 (myosin-light-chain kinase) inhibitor;
surfactant
indazolesIndazoles: A group of heterocyclic aromatic organic compounds consisting of the fusion of BENZENE and PYRAZOLES.indazole
7-azaindolepyrrolopyridine
galantamineGalantamine: A benzazepine derived from norbelladine. It is found in GALANTHUS and other AMARYLLIDACEAE. It is a cholinesterase inhibitor that has been used to reverse the muscular effects of GALLAMINE TRIETHIODIDE and TUBOCURARINE and has been studied as a treatment for ALZHEIMER DISEASE and other central nervous system disorders.

galanthamine : A benzazepine alkaloid isolated from certain species of daffodils.
benzazepine alkaloid;
benzazepine alkaloid fundamental parent;
organic heterotetracyclic compound;
tertiary amino compound
antidote to curare poisoning;
cholinergic drug;
EC 3.1.1.7 (acetylcholinesterase) inhibitor;
EC 3.1.1.8 (cholinesterase) inhibitor;
plant metabolite
3,5-dinitro-4-chloro-alpha,alpha,alpha-trifluorotoluene3,5-dinitro-4-chloro-alpha,alpha,alpha-trifluorotoluene: affects mitochondria isolated from rat liver; RN given refers to unlabeled cpd
fluorometholonefluorometholone : A member of the class of glucocorticoids that is Delta(1)-progesterone substituted at positions 11beta and 17 by hydroxy groups, at position 6alpha by a methyl group and at position 9 by a fluoro group. Used for the treatment of corticosteroid-responsive inflammation of the palpebral and bulbar conjunctiva, cornea and anterior segment of the globe.

Fluorometholone: A glucocorticoid employed, usually as eye drops, in the treatment of allergic and inflammatory conditions of the eye. It has also been used topically in the treatment of various skin disorders. (From Martindale, The Extra Pharmacopoeia, 30th ed, p732)
11beta-hydroxy steroid;
17alpha-hydroxy steroid;
20-oxo steroid;
3-oxo-Delta(1),Delta(4)-steroid;
fluorinated steroid;
glucocorticoid;
tertiary alpha-hydroxy ketone
anti-inflammatory drug
lithocholic acidlithocholate : A bile acid anion that is the conjugate base of lithocholic acid.

lithocholic acid : A monohydroxy-5beta-cholanic acid with a alpha-hydroxy substituent at position 3. It is a bile acid obtained from chenodeoxycholic acid by bacterial action.

Lithocholic Acid: A bile acid formed from chenodeoxycholate by bacterial action, usually conjugated with glycine or taurine. It acts as a detergent to solubilize fats for absorption and is itself absorbed. It is used as cholagogue and choleretic.
bile acid;
C24-steroid;
monohydroxy-5beta-cholanic acid
geroprotector;
human metabolite;
mouse metabolite
hydantoinsHydantoins: Compounds based on imidazolidine dione. Some derivatives are ANTICONVULSANTS.

imidazolidine-2,4-dione : An imidazolidinone with oxo groups at position 2 and 4.
imidazolidine-2,4-dione
glycyrrhetinic acidcyclic terpene ketone;
hydroxy monocarboxylic acid;
pentacyclic triterpenoid
immunomodulator;
plant metabolite
chenodeoxycholic acidchenodeoxycholate : Conjugate base of chenodeoxycholic acid; major species at pH 7.3.

chenodeoxycholic acid : A dihydroxy-5beta-cholanic acid that is (5beta)-cholan-24-oic acid substituted by hydroxy groups at positions 3 and 7 respectively.

Chenodeoxycholic Acid: A bile acid, usually conjugated with either glycine or taurine. It acts as a detergent to solubilize fats for intestinal absorption and is reabsorbed by the small intestine. It is used as cholagogue, a choleretic laxative, and to prevent or dissolve gallstones.
bile acid;
C24-steroid;
dihydroxy-5beta-cholanic acid
human metabolite;
mouse metabolite
naphthazarinnaphthazarin : A naphthoquinone that is 1,4-naphthoquinone in which the hydrogens at positions 5 and 8 are replaced by hydroxy groups.

naphthazarin: fish toxin; isolated for first time from the walnut onigurmi, Juglans mandshurica maxim var. Sieboldiana Makino; structure
hydroxy-1,4-naphthoquinoneacaricide;
antibacterial agent;
antineoplastic agent;
apoptosis inducer;
geroprotector;
plant metabolite
indirubin
indigohydroxyindoles
oleanolic acidhydroxy monocarboxylic acid;
pentacyclic triterpenoid
plant metabolite
maleimidedicarboximide;
maleimides
EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor
myristic acidMyristic Acid: A saturated 14-carbon fatty acid occurring in most animal and vegetable fats, particularly butterfat and coconut, palm, and nutmeg oils. It is used to synthesize flavor and as an ingredient in soaps and cosmetics. (From Dorland, 28th ed)

tetradecanoate : A long-chain fatty acid anion that is the conjugate base of myristic acid; major species at pH 7.3.

tetradecanoic acid : A straight-chain, fourteen-carbon, long-chain saturated fatty acid mostly found in milk fat.
long-chain fatty acid;
straight-chain saturated fatty acid
algal metabolite;
Daphnia magna metabolite;
EC 3.1.1.1 (carboxylesterase) inhibitor;
human metabolite
gentian violetcrystal violet : An organic chloride salt that is the monochloride salt of crystal violet cation. It has been used in creams for the topical treatment of bacterial and fungal infections, being effective against some Gram-positive bacteria (notably Staphylococcus species) and some pathogenic fungi (including Candida species) but use declined following reports of animal carcinogenicity. It has also been used for dying wood, silk, and paper, as well as a histological stain.

Gentian Violet: A dye that is a mixture of violet rosanilinis with antibacterial, antifungal, and anthelmintic properties.
organic chloride saltanthelminthic drug;
antibacterial agent;
antifungal agent;
antiseptic drug;
histological dye
1,2-Dihydroquinolin-2-imineaminoquinoline
succinimidesuccinimide : A dicarboximide that is pyrrolidine which is substituted by oxo groups at positions 2 and 5.

succinimide: RN given refers to parent cpd
dicarboximide;
pyrrolidinone
allethrinsAllethrins: Synthetic analogs of the naturally occurring insecticides cinerin, jasmolin, and pyrethrin. (From Merck Index, 11th ed)cyclopropanecarboxylate esterpyrethroid ester insecticide
Berberine chloride (TN)organic molecular entity
glycochenodeoxycholic acidglycochenodeoxycholate : A N-acylglycinate that is the conjugate base of glycochenodeoxycholic acid.

glycochenodeoxycholic acid : A bile acid glycine conjugate having 3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl as the bile acid component.

Glycochenodeoxycholic Acid: A bile salt formed in the liver from chenodeoxycholate and glycine, usually as the sodium salt. It acts as a detergent to solubilize fats for absorption and is itself absorbed. It is a cholagogue and choleretic.
bile acid glycine conjugatehuman metabolite
phenylphosphatephenyl phosphate : An aryl phosphate resulting from the mono-esterification of phosphoric acid with phenol.

phenylphosphate: structure given in first source
aryl phosphatemouse metabolite
o,p'-ddto,p'-DDT: RN given refers to cpd without isomeric designation.diarylmethane
4-phenoxyphenolphenoxyphenol
deoxyuridinepyrimidine 2'-deoxyribonucleosideEscherichia coli metabolite;
human metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite
2,6-dichloroindophenol2,6-dichloroindophenol : A quinone imine that is indophenol substituted by chloro groups at positions 2 and 6.

2,6-Dichloroindophenol: A dye used as a reagent in the determination of vitamin C.

N-3,5-dichloro-4-hydroxyphenyl-1,4-benzoquinone imine : 1,4-benzoquinone imine having a 3,5-dichloro-4-hydroxyphenyl substituent attached to the nitrogen atom.
dichlorobenzene;
quinone imine
heptachlor epoxideHeptachlor Epoxide: An oxidation product of HEPTACHLOR formed by many plants and animals, including humans, after exposure to HEPTACHLOR. It has been shown to remain in soil treated with HEPTACHLOR for over fifteen years and is toxic to animals and humans. (From ATSDR Public Heath Statement, April 1989)oxanes
adenosine 5'-tetraphosphateadenosine 5'-(pentahydrogen tetraphosphate) : A purine ribonucleoside 5'-tetraphosphate having adenine as the nucleobase.adenosine 5'-phosphate;
purine ribonucleoside 5'-tetraphosphate
4-aminophenylarsenoxide4-aminophenylarsenoxide: RN given refers to parent cpd
tetramethylpyrazinetetramethylpyrazine : A member of the class of pyrazines that is pyrazine in which all four hydrogens have been replaced by methyl groups. An alkaloid extracted from Chuanxiong (Ligusticum wallichii).

tetramethylpyrazine: found in Ligusticum chuanxiong
alkaloid;
pyrazines
antineoplastic agent;
apoptosis inhibitor;
bacterial metabolite;
neuroprotective agent;
platelet aggregation inhibitor;
vasodilator agent
antimycin abenzamides;
formamides;
macrodiolide;
phenols
antifungal agent;
mitochondrial respiratory-chain inhibitor;
piscicide
digoxigenindigoxigenin : A hydroxy steroid that consists of 5beta-cardanolide having a double bond at the 20(22)-position as well as hydroxy groups at the 3beta-, 12beta- and 14beta-positions. It has been isolated from the plant species of the genus Digitalis.

Digoxigenin: 3 beta,12 beta,14-Trihydroxy-5 beta-card-20(22)-enolide. A cardenolide which is the aglycon of digoxin. Can be obtained by hydrolysis of digoxin or from Digitalis orientalis L. and Digitalis lanata Ehrh.
12beta-hydroxy steroid;
14beta-hydroxy steroid;
3beta-hydroxy steroid;
3beta-sterol
hapten;
plant metabolite
ioxynilioxynil : A nitrile that is benzonitrile substituted by a hydroxy group at position 4 and iodo groups at positions 3 and 5.

ioxynil: RN given refers to parent cpd; structure
iodophenol;
nitrile
environmental contaminant;
herbicide;
xenobiotic
bromoxynil3,5-dibromo-4-hydroxybenzonitrile : A dibromobenzene that is 2,6-dibromophenol substituted by a cyano group at position 4.

bromoxynil: RN given refers to parent cpd; structure
dibromobenzene;
hydroxynitrile;
phenols
environmental contaminant;
herbicide;
xenobiotic
bromoxynil octanoate
2,3,7,8-tetrachlorodibenzodioxineTetrachlorodibenzodioxin: A mixture of isomers.polychlorinated dibenzodioxine
(2-hydroxy-4-(octyloxy)phenyl)phenylmethanone2-hydroxy-4-octyloxybenzophenone: exhibits pseudo-positive initiation activity in carcinogenesis; structure in first sourcebenzophenones
2-tert-butylhydroquinone2-tert-butylhydroquinone : A member of the class of hydroquinones in which one of the ring hydrogens of hydroquinone is replaced by a tert-butyl group.

2-tert-butylhydroquinone: an anticarcinogenic and chemopreventive agent
hydroquinonesfood antioxidant
dronabinolDelta(9)-tetrahydrocannabinol : A diterpenoid that is 6a,7,8,10a-tetrahydro-6H-benzo[c]chromene substituted at position 1 by a hydroxy group, positions 6, 6 and 9 by methyl groups and at position 3 by a pentyl group. The principal psychoactive constituent of the cannabis plant, it is used for treatment of anorexia associated with AIDS as well as nausea and vomiting associated with cancer chemotherapy.

Dronabinol: A psychoactive compound extracted from the resin of Cannabis sativa (marihuana, hashish). The isomer delta-9-tetrahydrocannabinol (THC) is considered the most active form, producing characteristic mood and perceptual changes associated with this compound.
benzochromene;
diterpenoid;
phytocannabinoid;
polyketide
cannabinoid receptor agonist;
epitope;
hallucinogen;
metabolite;
non-narcotic analgesic
4-(octyloxy)benzoic acidbenzoic acids
gamma-glycidoxypropyltrimethoxysilane3-glycidyloxypropyltrimethoxysilane: used to immobilize carbonic anhydrase into mesoporous supports; structure in first source
4-nitrohippuric acid4-nitrohippuric acid: major metabolite of 4-nitrobenzoic acid
bis(4-oxyphenyl)sulfide4,4'-thiodiphenol: structure in first sourcephenols
bromotriethylstannanebromotriethylstannane: not the bromide salt of triethyltin; inhibits red cell & yeast hexokinase
mono-(2-ethylhexyl)phthalatemono-(2-ethylhexyl)phthalate: RN given refers to parent cpd

mono(2-ethylhexyl) phthalate : The mono(2-ethylhexyl) ester of benzene-1,2-dicarboxylic acid.
phthalic acid monoester
n-butylboronic acid
dexpropranololpropranolol
diadenosine tetraphosphateP(1),P(4)-bis(5'-adenosyl) tetraphosphate : A diadenosyl tetraphosphate compound having the two 5'-adenosyl residues attached at the P(1)- and P(4)-positions.diadenosyl tetraphosphateEscherichia coli metabolite;
mouse metabolite
isostearate16-methylheptadecanoic acid : A methyl-branched fatty acid that is heptadecanoic acid (margaric acid) substituted by a methyl group at position 16.branched-chain saturated fatty acid;
long-chain fatty acid;
methyl-branched fatty acid
tetradecanoylphorbol acetatephorbol 13-acetate 12-myristate : A phorbol ester that is phorbol in which the hydroxy groups at the cyclopropane ring juction (position 13) and the adjacent carbon (position 12) have been converted into the corresponding acetate and myristate esters. It is a major active constituent of the seed oil of Croton tiglium. It has been used as a tumour promoting agent for skin carcinogenesis in rodents and is associated with increased cell proliferation of malignant cells. However its function is controversial since a decrease in cell proliferation has also been observed in several cancer cell types.

phorbol ester : Esters of phorbol, originally found in croton oil (from Croton tiglium, of the family Euphorbiaceae). A number of phorbol esters possess activity as tumour promoters and activate the mechanisms associated with cell growth. Some of these are used in experiments as activators of protein kinase C.

Tetradecanoylphorbol Acetate: A phorbol ester found in CROTON OIL with very effective tumor promoting activity. It stimulates the synthesis of both DNA and RNA.
acetate ester;
diester;
phorbol ester;
tertiary alpha-hydroxy ketone;
tetradecanoate ester
antineoplastic agent;
apoptosis inducer;
carcinogenic agent;
mitogen;
plant metabolite;
protein kinase C agonist;
reactive oxygen species generator
isopropyl 4,4'-dibromobenzilateisopropyl 4,4'-dibromobenzilate: active substance in fumigant strips for mites
1-deoxynojirimycin1-deoxy-nojirimycin: structure in first source

duvoglustat : An optically active form of 2-(hydroxymethyl)piperidine-3,4,5-triol having 2R,3R,4R,5S-configuration.
2-(hydroxymethyl)piperidine-3,4,5-triol;
piperidine alkaloid
anti-HIV agent;
anti-obesity agent;
bacterial metabolite;
EC 3.2.1.20 (alpha-glucosidase) inhibitor;
hepatoprotective agent;
hypoglycemic agent;
plant metabolite
cannabichromene1-benzopyran
phosphotyrosineO(4)-phospho-L-tyrosine : A non-proteinogenic L-alpha-amino acid that is L-tyrosine phosphorylated at the phenolic hydroxy group.

Phosphotyrosine: An amino acid that occurs in endogenous proteins. Tyrosine phosphorylation and dephosphorylation plays a role in cellular signal transduction and possibly in cell growth control and carcinogenesis.
L-tyrosine derivative;
non-proteinogenic L-alpha-amino acid;
O(4)-phosphotyrosine
Escherichia coli metabolite;
immunogen
ursodeoxycholic acidursodeoxycholate : A bile acid anion that is the conjugate base of ursodeoxycholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.

ursodeoxycholic acid : A bile acid found in the bile of bears (Ursidae) as a conjugate with taurine. Used therapeutically, it prevents the synthesis and absorption of cholesterol and can lead to the dissolution of gallstones.

Ursodeoxycholic Acid: An epimer of chenodeoxycholic acid. It is a mammalian bile acid found first in the bear and is apparently either a precursor or a product of chenodeoxycholate. Its administration changes the composition of bile and may dissolve gallstones. It is used as a cholagogue and choleretic.
bile acid;
C24-steroid;
dihydroxy-5beta-cholanic acid
human metabolite;
mouse metabolite
butylated hydroxytoluene2,6-di-tert-butyl-4-methylphenol : A member of the class of phenols that is 4-methylphenol substituted by tert-butyl groups at positions 2 and 6.phenolsantioxidant;
ferroptosis inhibitor;
food additive;
geroprotector
1,4-diaminoanthraquinone
halofenateHalofenate: An antihyperlipoproteinemic agent and uricosuric agent.
paclitaxelTaxus: Genus of coniferous yew trees or shrubs, several species of which have medicinal uses. Notable is the Pacific yew, Taxus brevifolia, which is used to make the anti-neoplastic drug taxol (PACLITAXEL).taxane diterpenoid;
tetracyclic diterpenoid
antineoplastic agent;
human metabolite;
metabolite;
microtubule-stabilising agent
amitrazamitraz : A tertiary amino compound that is 1,3,5-triazapenta-1,4-diene substituted by a methyl group at position 3 and 2,4-dimethylphenyl groups at positions 1 and 5.

amitraz: ixodicide (tick control); structure
formamidines;
tertiary amino compound
acaricide;
environmental contaminant;
insecticide;
xenobiotic
dobutaminedobutamine : A catecholamine that is 4-(3-aminobutyl)phenol in which one of the hydrogens attached to the nitrogen is substituted by a 2-(3,4-dihydroxyphenyl)ethyl group. A beta1-adrenergic receptor agonist that has cardiac stimulant action without evoking vasoconstriction or tachycardia, it is used as the hydrochloride to increase the contractility of the heart in the management of acute heart failure.

Dobutamine: A catecholamine derivative with specificity for BETA-1 ADRENERGIC RECEPTORS. It is commonly used as a cardiotonic agent after CARDIAC SURGERY and during DOBUTAMINE STRESS ECHOCARDIOGRAPHY.
catecholamine;
secondary amine
beta-adrenergic agonist;
cardiotonic drug;
sympathomimetic agent
phorbol 12,13-dibutyratePhorbol 12,13-Dibutyrate: A phorbol ester found in CROTON OIL which, in addition to being a potent skin tumor promoter, is also an effective activator of calcium-activated, phospholipid-dependent protein kinase (protein kinase C). Due to its activation of this enzyme, phorbol 12,13-dibutyrate profoundly affects many different biological systems.butyrate ester;
phorbol ester;
tertiary alpha-hydroxy ketone
carbidopacatechols;
hydrate;
hydrazines;
monocarboxylic acid
antidyskinesia agent;
antiparkinson drug;
dopaminergic agent;
EC 4.1.1.28 (aromatic-L-amino-acid decarboxylase) inhibitor
methyldopaalpha-methyl-L-dopa : A derivative of L-tyrosine having a methyl group at the alpha-position and an additional hydroxy group at the 3-position on the phenyl ring.

Methyldopa: An alpha-2 adrenergic agonist that has both central and peripheral nervous system effects. Its primary clinical use is as an antihypertensive agent.
L-tyrosine derivative;
non-proteinogenic L-alpha-amino acid
alpha-adrenergic agonist;
antihypertensive agent;
hapten;
peripheral nervous system drug;
sympatholytic agent
bezafibratearomatic ether;
monocarboxylic acid;
monocarboxylic acid amide;
monochlorobenzenes
antilipemic drug;
environmental contaminant;
geroprotector;
xenobiotic
oxyfluorofenoxyfluorofen: structurearomatic etherEC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor;
herbicide
dichlorfop-methyldichlorfop-methyl: structure; herbicide for control of wild oat & foxtails in cereal crops

diclofop-methyl : A racemate composed of equimolar amounts of (R)- and (S)-diclofop-methyl. A proherbicide for diclofop, it is used for the control of wild oats and annual weeds in wheat, barley, rye and broad-leaved crops.

methyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate : A methyl ester resulting from the formal condensation of the carboxylic acid group of 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid with methanol.
aromatic ether;
dichlorobenzene;
diether;
methyl ester
aminomebendazoleaminomebendazole: structure in first sourcebenzophenones
nitazoxanidenitazoxanide: a 5-nitrothiazolyl derivative used for a broad range of intestinal parasitic infections including CRYPTOSPORIDIUM and GIARDIA; it is a redox-active nitrothiazolyl-salicylamide prodrugbenzamides;
carboxylic ester
epirubicinEpirubicin: An anthracycline which is the 4'-epi-isomer of doxorubicin. The compound exerts its antitumor effects by interference with the synthesis and function of DNA.aminoglycoside;
anthracycline;
anthracycline antibiotic;
deoxy hexoside;
monosaccharide derivative;
p-quinones;
primary alpha-hydroxy ketone;
tertiary alpha-hydroxy ketone
antimicrobial agent;
antineoplastic agent;
EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor
closantelclosantel : A racemate comprising equimolar amounts of (R)- and (S)-clostanel. An anthelmintic, it is used (as the dihydrate of the sodium salt) in veterinary medicine for the treatment of fluke and nematode infections.

closantel: structure

N-{5-chloro-4-[(4-chlorophenyl)(cyano)methyl]-2-methylphenyl}-2-hydroxy-3,5-diiodobenzamide : An aromatic amide resulting from the formal condensation of the carboxy group of 3,5-diiodosalicylic acid with the amino group of aniline substituted at positions 2, 4, and 5 by methyl, (4-chlorophenyl)(cyano)methyl, and methyl groups respectively.
aromatic amide;
monocarboxylic acid amide;
monochlorobenzenes;
nitrile;
organoiodine compound;
phenols
dinalinedinaline: structure given in first source
triciribine phosphate
captoprilcaptopril : A L-proline derivative in which L-proline is substituted on nitrogen with a (2S)-2-methyl-3-sulfanylpropanoyl group. It is used as an anti-hypertensive ACE inhibitor drug.

Captopril: A potent and specific inhibitor of PEPTIDYL-DIPEPTIDASE A. It blocks the conversion of ANGIOTENSIN I to ANGIOTENSIN II, a vasoconstrictor and important regulator of arterial blood pressure. Captopril acts to suppress the RENIN-ANGIOTENSIN SYSTEM and inhibits pressure responses to exogenous angiotensin.
alkanethiol;
L-proline derivative;
N-acylpyrrolidine;
pyrrolidinemonocarboxylic acid
antihypertensive agent;
EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor
staurosporineindolocarbazole alkaloid;
organic heterooctacyclic compound
apoptosis inducer;
bacterial metabolite;
EC 2.7.11.13 (protein kinase C) inhibitor;
geroprotector
colforsinColforsin: Potent activator of the adenylate cyclase system and the biosynthesis of cyclic AMP. From the plant COLEUS FORSKOHLII. Has antihypertensive, positive inotropic, platelet aggregation inhibitory, and smooth muscle relaxant activities; also lowers intraocular pressure and promotes release of hormones from the pituitary gland.acetate ester;
cyclic ketone;
labdane diterpenoid;
organic heterotricyclic compound;
tertiary alpha-hydroxy ketone;
triol
adenylate cyclase agonist;
anti-HIV agent;
antihypertensive agent;
plant metabolite;
platelet aggregation inhibitor;
protein kinase A agonist
r 65972-nitronaphtho(2,1-b)furan: structure given in first source
miglustatmiglustat : A hydroxypiperidine that is deoxynojirimycin in which the amino hydrogen is replaced by a butyl group.

miglustat: a glucosylceramide synthase inhibitor
piperidines;
tertiary amino compound
anti-HIV agent;
EC 2.4.1.80 (ceramide glucosyltransferase) inhibitor
2-nitro-7-methoxynaphtho(2-1b)furan2-nitro-7-methoxynaphtho(2-1b)furan: structure given in first source
2-nitro-8-methoxynaphtho(2,1-b)furan
imazethapyrimazethapyr: do not confuse with imazapyr, which is the 5-desethyl analog of imazethapyraromatic carboxylic acid;
pyridines
mifepristoneMifepristone: A progestational and glucocorticoid hormone antagonist. Its inhibition of progesterone induces bleeding during the luteal phase and in early pregnancy by releasing endogenous prostaglandins from the endometrium or decidua. As a glucocorticoid receptor antagonist, the drug has been used to treat hypercortisolism in patients with nonpituitary CUSHING SYNDROME.3-oxo-Delta(4) steroid;
acetylenic compound;
tertiary amino compound
abortifacient;
contraceptive drug;
hormone antagonist;
synthetic oral contraceptive
finasteridefinasteride : An aza-steroid that is a synthetic drug for the treatment of benign prostatic hyperplasia.

Finasteride: An orally active 3-OXO-5-ALPHA-STEROID 4-DEHYDROGENASE inhibitor. It is used as a surgical alternative for treatment of benign PROSTATIC HYPERPLASIA.
3-oxo steroid;
aza-steroid;
delta-lactam
androgen antagonist;
antihyperplasia drug;
EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor
adapaleneadapalene : A naphthoic acid that is CD437 in which the phenolic hydroxy group has been converted to its methyl ether.

Adapalene: A naphthalene derivative that has specificity for RETINOIC ACID RECEPTORS. It is used as a DERMATOLOGIC AGENT for the treatment of ACNE.
adamantanes;
monocarboxylic acid;
naphthoic acid
dermatologic drug;
EC 2.7.11.22 (cyclin-dependent kinase) inhibitor;
non-steroidal anti-inflammatory drug
amlodipine besylateamlodipine benzenesulfonate : The benzenesulfonate salt of amlodipine.organosulfonate saltantihypertensive agent;
calcium channel blocker;
vasodilator agent
pioglitazone hydrochloridearomatic ether
mifobatemifobate: has antiatherosclerotic propertiestrialkyl phosphate
vanadatesvanadate(3-) : A vanadium oxoanion that is a trianion with formula VO4 in which the vanadium is in the +5 oxidation state and is attached to four oxygen atoms.

Vanadates: Oxyvanadium ions in various states of oxidation. They act primarily as ion transport inhibitors due to their inhibition of Na(+)-, K(+)-, and Ca(+)-ATPase transport systems. They also have insulin-like action, positive inotropic action on cardiac ventricular muscle, and other metabolic effects.
trivalent inorganic anion;
vanadium oxoanion
EC 3.1.3.1 (alkaline phosphatase) inhibitor;
EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor;
EC 3.1.3.41 (4-nitrophenylphosphatase) inhibitor;
EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor
lactofenlactofen: structure given in first source
1-(diiodomethyl)sulfonyl-4-methyl benzene1-(diiodomethyl)sulfonyl-4-methyl benzene: RN given in first source
nelfinavirnelfinavir : An aryl sulfide that is used (as its mesylate salt) for treatment of HIV and also exhibits some anticancer properties.

Nelfinavir: A potent HIV protease inhibitor. It is used in combination with other antiviral drugs in the treatment of HIV in both adults and children.
aryl sulfide;
benzamides;
organic heterobicyclic compound;
phenols;
secondary alcohol;
tertiary amino compound
antineoplastic agent;
HIV protease inhibitor
fenofibric acidfenofibric acid : A monocarboxylic acid that is 2-methylpropanoic acid substituted by a 4-(4-chlorobenzoyl)phenoxy group at position 2. It is a metabolite of the drug fenofibrate.

fenofibric acid: RN given refers to parent cpd without isomeric designation; structure
aromatic ketone;
chlorobenzophenone;
monocarboxylic acid
drug metabolite;
marine xenobiotic metabolite
ursolic acidhydroxy monocarboxylic acid;
pentacyclic triterpenoid
geroprotector;
plant metabolite
norharmanbeta-carboline : The parent compound of the beta-carbolines, a tricyclic structure comprising an indole ring system ortho- fused to C-3 and C-4 of a pyridine ring.

norharman: RN given refers to parent cpd
beta-carbolines;
mancude organic heterotricyclic parent
fungal metabolite;
marine metabolite
betulinic acidhydroxy monocarboxylic acid;
pentacyclic triterpenoid
anti-HIV agent;
anti-inflammatory agent;
antimalarial;
antineoplastic agent;
EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor;
plant metabolite
25-hydroxycholesterol25-hydroxy steroid;
oxysterol
human metabolite
6-aminothymine6-aminothymine: inhibits degradation of nucleosides (idoxuridine, thymidine) & pyrimidine bases
proadifen hydrochloride
5-chloro-2'-deoxyuridine
tetraiodothyroacetic acid3,3',5,5'-tetraiodothyroacetic acid : A monocarboxylic acid that is thyroacetic acid carrying four iodo substituents at positions 3, 3', 5 and 5'.

tetraiodothyroacetic acid: RN given refers to parent cpd; structure
2-halophenol;
aromatic ether;
iodophenol;
monocarboxylic acid
apoptosis inducer;
human metabolite;
thyroid hormone
5-(2-propenyl)-2'-deoxyuridine
bumecainbumecain: RN given refers to parent cpd; structure
turosterideturosteride: a 5alpha-reductase inhibitor; structure given in first source; RN given refers to the (5alpha,17beta)-isomer
telmisartantelmisartan : A member of the class of benzimidazoles used widely in the treatment of hypertension.

Telmisartan: A biphenyl compound and benzimidazole derivative that acts as an angiotensin II type 1 receptor antagonist. It is used in the management of HYPERTENSION.
benzimidazoles;
biphenyls;
carboxybiphenyl
angiotensin receptor antagonist;
antihypertensive agent;
EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor;
environmental contaminant;
xenobiotic
edoxudinpyrimidine 2'-deoxyribonucleoside
toxoflavintoxoflavin : A pyrimidotriazine that is 1,6-dimethyl-1,5,6,7-tetrahydropyrimido[5,4-e][1,2,4]triazine with oxo groups at positions 5 and 7.

toxoflavin: azapteridine antibiotic; structure
carbonyl compound;
pyrimidotriazine
antibacterial agent;
antineoplastic agent;
apoptosis inducer;
bacterial metabolite;
toxin;
virulence factor;
Wnt signalling inhibitor
2-bromo-4'-nitroacetophenone
spiramidespiramide : An azaspiro compound that consists of 1,3,8-triazaspiro[4.5]decan-4-one having a phenyl group attached to N-1 and a 3-(4-fluorophenoxy)propyl attached to N-8. Selective 5-HT antagonist, which binds to 5-HT2 sites as potently as spiperone but has lower affinity for 5-HT2C receptors. Also a high affinity D2 receptor antagonist (Ki = 3 nM). Lacks the disruptive effect of spiperone on animal behaviour.

spiramide: RN given refers to parent cpd; structure
aromatic ether;
azaspiro compound;
organofluorine compound;
piperidines;
tertiary amino compound
dopaminergic antagonist;
serotonergic antagonist
sertralinesertraline : A member of the class of tetralins that is tetralin which is substituted at positions 1 and 4 by a methylamino and a 3,4-dichlorophenyl group, respectively (the S,S diastereoisomer). A selective serotonin-reuptake inhibitor (SSRI), it is administered orally as the hydrochloride salt as an antidepressant for the treatment of depression, obsessive-compulsive disorder, panic disorder and post-traumatic stress disorder.

Sertraline: A selective serotonin uptake inhibitor that is used in the treatment of depression.
dichlorobenzene;
secondary amino compound;
tetralins
antidepressant;
serotonin uptake inhibitor
epristerideepristeride: structure given in first sourcesteroid acid
ryodipineryodipine: structure given in first source; an antianginal agent
perfluorooctanesulfonamideperfluorooctanesulfonamide : A perfluorinated compound that is perfluorooctane in which one of the terminal fluorines has been replace by a sulfamoyl group.perfluorinated compound;
sulfonamide
persistent organic pollutant
4-cyclopentene-1,3-dione4-cyclopentene-1,3-dione: induces electrical excitability in crustacean muscle
n-methylmaleimideN-methylmaleimide: structure in first source
aminoquinuride
tiracizinetiracizine: structure given in first sourcedibenzooxazepine
ubenimexubenimex: growth inhibitor
honokiolbiphenyls
picropodophyllinpicropodophyllin: isolated from American May apple (Podophyllum); inhibits IGF-I autophosphorylation without interfering with tyrosine kinase activity

picropodophyllotoxin : An organic heterotetracyclic compound that has a furonaphthodioxole skeleton bearing 3,4,5-trimethoxyphenyl and hydroxy substituents.
furonaphthodioxole;
lignan;
organic heterotetracyclic compound
antineoplastic agent;
insulin-like growth factor receptor 1 antagonist;
plant metabolite;
tyrosine kinase inhibitor
indole-2-carboxylic acidindolyl carboxylic acid
rebeccamycinrebeccamycin : An N-glycosyl compound consisting of a heteropolycyclic ring system with a glucosyl group attached to one of the indolic nitrogens.

rebeccamycin: from actinomycete strain C-38,383; structure given in first source
indolocarbazole;
N-glycosyl compound;
organic heterohexacyclic compound;
organochlorine compound
xanthomicrolxanthomicrol : A trimethoxyflavone that is flavone substituted by methoxy groups at positions 6, 7 and 8 and hydroxy groups at positions 5 and 4'.

xanthomicrol: structure in first source
dihydroxyflavone;
trimethoxyflavone
antineoplastic agent;
plant metabolite
1-(5-isoquinolinesulfonyl)-2-methylpiperazine dihydrochloride1-(5-isoquinolinesulfonyl)-2-methylpiperazine dihydrochloride : A hydrochloride salt prepared from anileridine and two molar equivalents of hydrogen chloride.hydrochlorideEC 2.7.11.13 (protein kinase C) inhibitor
maslinic acid(2Alpha,3beta)-2,3-dihydroxyolean-12-en-28-oic acid: from Luehea divaricata and Agrimonia eupatoriadihydroxy monocarboxylic acid;
pentacyclic triterpenoid
anti-inflammatory agent;
antineoplastic agent;
antioxidant;
plant metabolite
n-benzylmaleimide
rivastigminecarbamate ester;
tertiary amino compound
cholinergic drug;
EC 3.1.1.8 (cholinesterase) inhibitor;
neuroprotective agent
rosiglitazoneaminopyridine;
thiazolidinediones
EC 6.2.1.3 (long-chain-fatty-acid--CoA ligase) inhibitor;
ferroptosis inhibitor;
insulin-sensitizing drug
3-cyano-6-hydroxy-4-methyl-2-pyridone3-cyano-6-hydroxy-4-methyl-2-pyridone: structure in first source
6-amino-5-bromouracil
2-bromopalmitate2-bromohexadecanoic acid : A bromo fatty acid that is hexadecanoic (palmitic) acid carrying a single bromo substituent at position 2.

2-bromopalmitate: inhibitor of fatty acid oxidation; RN given refers to parent cpd
2-bromocarboxylic acid;
bromo fatty acid;
long-chain fatty acid;
straight-chain fatty acid
fatty acid oxidation inhibitor
bexarotenebenzoic acids;
naphthalenes;
retinoid
antineoplastic agent
beta-naphthyl phosphate2-naphthyl dihydrogen phosphate : An aryl phosphate resulting from the formal condensation of phosphoric acid with 1 mol eq. of 2-naphthol. It is a substrate for phosphatase.

beta-naphthyl phosphate: substrate for bovine kidney acid phosphatase
aryl phosphatechromogenic compound
4-chloro-n-((4-(1,1-dimethylethyl)phenyl)methyl)-3-ethyl-1-methyl-1h-pyrazole-5-carboxamidepyrazole acaricide;
pyrazole insecticide
mitochondrial NADH:ubiquinone reductase inhibitor
loganinbeta-D-glucoside;
cyclopentapyran;
enoate ester;
iridoid monoterpenoid;
methyl ester;
monosaccharide derivative;
secondary alcohol
anti-inflammatory agent;
EC 3.1.1.7 (acetylcholinesterase) inhibitor;
EC 3.2.1.20 (alpha-glucosidase) inhibitor;
EC 3.4.23.46 (memapsin 2) inhibitor;
neuroprotective agent;
plant metabolite
5-hydroxymethyl-2'-deoxyuridinepyrimidine 2'-deoxyribonucleoside
nsc-87877NSC-87877: potent Shp2 (nonreceptor protein tyrosine phosphatase) inhibitor; structure in first source
methyl lithocholatemethyl lithocholate: RN given refers to (3alpha,5beta)-isomer
droxidopadroxidopa : A serine derivative that is L-serine substituted at the beta-position by a 3,4-dihydroxyphenyl group. A prodrug for noradrenalone, it is used for treatment of neurogenic orthostatic hypotension

Droxidopa: A synthetic precursor of norepinephrine that is used in the treatment of PARKINSONIAN DISORDERS and ORTHOSTATIC HYPOTENSION.
catechols;
L-tyrosine derivative
antihypertensive agent;
prodrug;
vasoconstrictor agent
3 beta-hydroxy-delta 5-cholenic acidsteroid
podocarpic acidpodocarpic acid : An abietane diterpenoid lacking the isopropyl substituent with an aromatic C-ring and a hydroxy group at the 12-position.

podocarpic acid: structure
abietane diterpenoid
dehydroabietic aciddehydroabietate : A monocarboxylic acid anion that is the conjugate base of dehydroabietic acid, obtained by deprotonation of the carboxy group.

dehydroabietic acid : An abietane diterpenoid that is abieta-8,11,13-triene substituted at position 18 by a carboxy group.

dehydroabietic acid: major aquatic toxicant in effluent of pulp and paper mills
abietane diterpenoid;
carbotricyclic compound;
monocarboxylic acid
allergen;
metabolite
gardenin bgardenin B : A tetramethoxyflavone that is tangeretin in which the methoxy group at position 5 has been replaced by a hydroxy group.

gardenin B: has antineoplastic activity; structure in first source
monohydroxyflavone;
tetramethoxyflavone
plant metabolite
5-iodotubercidin7-iodotubercidin: inhibits Toxoplasma gondii adenosine kinaseorganoiodine compound
1-amino-2-phenylethylphosphonic acid1-amino-2-phenylethylphosphonic acid: RN given refers to cpd without isomeric designation: structure given in first source
5-formyl-2'-deoxyuridine5-formyl-2'-deoxyuridine: structure given in first source
2,6-dihydroxy-3-cyanopyridine2,6-dihydroxy-3-cyanopyridine: inhibitor of 5-fluorouracil degradation
7-amino-4-trifluoromethylcoumarincoumarin 151: structure in first source7-aminocoumarinsfluorochrome
fulvestrantfulvestrant : A 3-hydroxy steroid that is 17beta-estradiol in which the 7alpha hydrogen has been replaced by a nonyl group in which one of the hydrogens of the terminal methyl has been replaced by a (4,4,5,5,5-pentafluoropentyl)sulfinyl group. An estrogen receptor antagonist, it is used in the treatment of breast cancer.

Fulvestrant: An estradiol derivative and estrogen receptor antagonist that is used for the treatment of estrogen receptor-positive, locally advanced or metastatic breast cancer.
17beta-hydroxy steroid;
3-hydroxy steroid;
organofluorine compound;
sulfoxide
antineoplastic agent;
estrogen antagonist;
estrogen receptor antagonist
desethylamiodaronedesethylamiodarone: metabolite of amiodarone; structure given in first sourcearomatic ketone
bosentan anhydrousBosentan: A sulfonamide and pyrimidine derivative that acts as a dual endothelin receptor antagonist used to manage PULMONARY HYPERTENSION and SYSTEMIC SCLEROSIS.primary alcohol;
pyrimidines;
sulfonamide
antihypertensive agent;
endothelin receptor antagonist
u 74006ftirilazad: a lazaroid; potent inhibitor of iron-dependent lipid peroxidation; has shown excellent activity in in vivo models of experimental central nervous system trauma & ischemia; structure given in first source; tradename Freedoxcorticosteroid hormone
indolactam vindolactam V: only the (-)-isomer of indolactam V showed carcinogenic activity; structure given in first sourceindoles
inositol-1,3,4,5-tetrakisphosphate1D-myo-inositol 1,3,4,5-tetrakisphosphate : A myo-inositol tetrakisphosphate having the four phosphates placed in the 1-, 3-, 4- and 5-positions.

inositol-1,3,4,5-tetrakisphosphate: for cpd without numerical locants of phosphate groups, index INOSITOL PHOSPHATES
inositol phosphate
6-hydroxydopa6-hydroxydopa: RN given refers to cpd without isomeric designationnon-proteinogenic alpha-amino acid
tryptolinetryptoline: neurotoxic factor that may be involved in development of Parkinson's disease; enzymatic prep from human brain converts tryptamine to tryptoline; RN given refers to parent cpd; structurebeta-carbolines
epicatechin gallate(-)-epicatechin-3-O-gallate : A gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3R)-hydroxy group of epicatechin. A natural product found in Parapiptadenia rigida.

epicatechin gallate: a steroid 5alpha-reductase inhibitor; RN given refers to the (cis)-isomer; structure given in first source; isolated from green tea
catechin;
gallate ester;
polyphenol
EC 3.2.1.1 (alpha-amylase) inhibitor;
EC 3.2.1.20 (alpha-glucosidase) inhibitor;
metabolite
3,5-dimethyl-3'-isopropyl-l-thyronine3,5-dimethyl-3'-isopropyl-L-thyronine: RN given refers to (L)-isomer
tamibarotenetamibarotene : A dicarboxylic acid monoamide resulting from the condensation of one of the carboxy groups of terephthalic acid with the amino group of 5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-amine.

tamibarotene: has retinoid-binding activity
dicarboxylic acid monoamide;
retinoid;
tetralins
antineoplastic agent;
retinoic acid receptor alpha/beta agonist
tadalafilbenzodioxoles;
pyrazinopyridoindole
EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor;
vasodilator agent
homoorientinhomoorientin: isolated from Swertia japonica; structure given in first sourceflavone C-glycoside;
tetrahydroxyflavone
antineoplastic agent;
radical scavenger
liquiritigenin4',7-dihydroxyflavanone : A dihydroxyflavanone in which the two hydroxy substituents are located at positions 4' and 7.

liquiritigenin : A dihydroxyflavanone compound having the two hydroxy substituents at the 4'- and 7-positions. Isolated from the root of Glycyrrhizae uralensis, it is a selective agonist for oestrogen receptor beta.

liquiritigenin: structure given in first source; isolated from Pterocarpus marsupium
4',7-dihydroxyflavanonehormone agonist;
plant metabolite
tanshinonetanshinone: from root of Salvia miltiorrhiza Bunge; RN given refers to tanshinone I; cardioprotective agent and neuroprotective agentabietane diterpenoidanticoronaviral agent
1-(carboxymethylthio)tetradecane1-(carboxymethylthio)tetradecane: structure given in first source; alkylthio acetic acid, non-beta-oxidizablestraight-chain fatty acid
glycolithocholic acidglycolithocholic acid : The glycine conjugate of lithocholic acid.

glycolithocholic acid: RN given refers to (3alpha,5beta)-isomer
bile acid glycine conjugate;
N-acylglycine
4-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-anthracenyl)benzoic acid
(20s)-20-hydroxycholesterol20-hydroxycholesterol : An oxysterol that is cholesterol substituted by a hydroxy group at position 20.

20-hydroxycholesterol: RN given refers to (20S)-isomer
20-hydroxy steroid;
3beta-hydroxy-Delta(5)-steroid;
oxysterol
human metabolite;
mouse metabolite
24-hydroxycholesterol(24S)-24-hydroxycholesterol : A 24-hydroxycholesterol that has S configuration at position 24. It is the major metabolic breakdown product of cholesterol in the brain.24-hydroxycholesterolbiomarker;
human blood serum metabolite;
mouse metabolite
ly 255283LY 255283: structure given in UD; leukotriene B4 antagonistaromatic ketone
celastrolmonocarboxylic acid;
pentacyclic triterpenoid
anti-inflammatory drug;
antineoplastic agent;
antioxidant;
EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor;
Hsp90 inhibitor;
metabolite
gefitinibaromatic ether;
monochlorobenzenes;
monofluorobenzenes;
morpholines;
quinazolines;
secondary amino compound;
tertiary amino compound
antineoplastic agent;
epidermal growth factor receptor antagonist
angiotensin ii, des-asp(1)-des-arg(2)-ile(5)-angiotensin II, des-Asp(1)-des-Arg(2)-Ile(5)-: 3-8 hexapeptide fragment of angiotensin II; smallest potent angiotensin II antagonistorganic molecular entity
27-hydroxycholesterol(25R)-cholest-5-ene-3beta,26-diol : A 26-hydroxycholesterol in which the 25-position has R-configuration.26-hydroxycholesterolapoptosis inducer;
human metabolite;
mouse metabolite;
neuroprotective agent
kelatorphankelatorphan: inhibitor of enkephalin metabolism; structure given in first source
4-amino-n-(2,6-dimethylphenyl)phthalimide4-amino-N-(2,6-dimethylphenyl)phthalimide: a potent anticonvulsant against maximal electroshock-induced seizures; structure given in first source
tetrahydrocurcumintetrahydrocurcumin : A beta-diketone that is curcumin in which both of the double bonds have been reduced to single bonds.beta-diketone;
diarylheptanoid;
polyphenol
metabolite
di-n-desethylamiodaronedi-N-desethylamiodarone: amiodarone metabolite in dogs; structure given in first source
glutamate thiolglutamate thiol: structure given in first source; RN given refers to (S)-isomer
lestaurtinibindolocarbazole
sr 11237SR 11237: structure given in first source
ro 32-0432
hx 600HX 600: structure given in first source
cyanidincyanidin cation : An anthocyanidin cation that is flavylium substituted at positions 3, 3', 4', 5 and 7 by hydroxy groups.

cyanidin: RN given refers to parent cpd; structure
5-hydroxyanthocyanidinantioxidant;
metabolite;
neuroprotective agent
(hydroxy-2-naphthalenylmethyl)phosphonic acid(hydroxy-2-naphthalenylmethyl)phosphonic acid: a protein-tyrosine kinase inhibitor; structure given in first source
fce 28260(22RS-N-1,1,1-trifluoro-2-phenylprop-2-yl)-3-oxo-4-aza-5alpha-androst-1-ene-17beta-carboxamide: structure given in first source
cd 437CD 437: selective for retinoic acid receptors gamma

CD437 : A naphthoic acid that is 6-phenylnaphthylene-2-carboxyic acid in which the phenyl substituent has been substituted at positions 3 and 4 by adamant-1-yl and hydroxy groups, respectively. It acts as a selective agonist of retinoic acid receptor (RAR)gamma and induces cell cycle arrest and apoptosis in various cancer cells.
adamantanes;
monocarboxylic acid;
naphthoic acid;
phenols
apoptosis inducer;
retinoic acid receptor gamma agonist
6-(1,2,3,4-tetrahydro-1,1,4,4-tetramethyl-6-naphthyl)-2-naphthalenecarboxylic acid6-(1,2,3,4-tetrahydro-1,1,4,4-tetramethyl-6-naphthyl)-2-naphthalenecarboxylic acid: reverses keratinization process in hamster tracheal organ culture; inhibits induction of ornithine decarboxylase; structure & RN given in first source; RN not in Chemline 12/5/83
5-nitro-2'-deoxyuridine
3,4-dihydro-5-methyl-1(2h)-isoquinolinone3,4-dihydro-5-methyl-1(2H)-isoquinolinone: structure given in first sourceisoquinolines
perifosineammonium betaine;
phospholipid
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor
1-oxo-1,2,3,4-tetrahydroisoquinoline1-oxo-1,2,3,4-tetrahydroisoquinoline: structure given in first source
mk 7675-((2,4-dioxo-5-thiazolidinyl)methyl)-2-methoxy-N-((4-(trifluoromethyl)phenyl)methyl)benzamide: an antihyperlipidemic agent that also functions as an insulin sensitizer, PPARalpha agonist, and PPARgamma agonist; structure in first source
ptk 787vatalanib succinate : A succinate salt obtained by combining vatalanib with one molar equivalent of succinic acid. It is a multi-targeted tyrosine kinase inhibitor for all isoforms of VEGFR, PDGFR and c-Kit.succinate saltangiogenesis inhibitor;
antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor;
vascular endothelial growth factor receptor antagonist
vatalanibmonochlorobenzenes;
phthalazines;
pyridines;
secondary amino compound
angiogenesis inhibitor;
antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor;
vascular endothelial growth factor receptor antagonist
ruboxistaurinruboxistaurin: inhibits protein kinase C beta; structure in first source
jtt 501JTT 501: an insulin sensitizer; structure in first source
canertinibmonochlorobenzenes;
morpholines;
organofluorine compound;
quinazolines
antineoplastic agent;
tyrosine kinase inhibitor
birb 796aromatic ether;
morpholines;
naphthalenes;
pyrazoles;
ureas
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor;
immunomodulator
schizandrin b(+)-schisandrin B : An organic heterotetracyclic compound that is found in Fructus Schisandrae and Schisandra chinensis.aromatic ether;
cyclic acetal;
organic heterotetracyclic compound;
oxacycle;
tannin
anti-asthmatic agent;
anti-inflammatory agent;
antilipemic drug;
antioxidant;
apoptosis inhibitor;
hepatoprotective agent;
nephroprotective agent;
neuroprotective agent;
plant metabolite
n-desisopropylpropranololN-desisopropylpropranolol: RN given refers to parent cpd
cryptotanshinonecryptotanshinone: from Salvia miltiorrhizaabietane diterpenoidanticoronaviral agent
cyc 202seliciclib : 2,6-Diaminopurine carrying benzylamino, (2R)-1-hydroxybutan-2-yl and isopropyl substituents at C-6, C-2-N and N-9 respectively. It is an experimental drug candidate in the family of pharmacological cyclin-dependent kinase (CDK) inhibitors.2,6-diaminopurinesantiviral drug;
EC 2.7.11.22 (cyclin-dependent kinase) inhibitor
ar-turmerone(+)-(S)-ar-turmerone : A sesquiterpenoid that is 2-methylhept-2-en-4-one substituted by a 4-methylphenyl group at position 6. It has been isolated from Peltophorum dasyrachis.

ar-turmerone: potent antivenom against snake bites; isolated form Curcuma longa; structure given in first source
enone;
sesquiterpenoid
EC 3.1.1.7 (acetylcholinesterase) inhibitor;
plant metabolite
swerosideglycoside
frenolicin bfrenolicin B: produced by Streptomyces roseofulvus strain AM 3867; structurebenzoisochromanequinone;
p-quinones
metabolite
cd 2019CD 2019: a retinoic acid receptor beta2 agonist; structure given in first source
thymidine 5'-diphosphatedTDP : A thymidine phosphate having a diphosphate group at the 5'-position.

thymidine 5'-diphosphate: see also record for thymidine 3',5'-diphosphate, RN 2863-04-9
pyrimidine 2'-deoxyribonucleoside 5'-diphosphate;
thymidine phosphate
Escherichia coli metabolite;
mouse metabolite
tanshinone ii atashinone IIA: a cardiovascular agent with antineoplastic activity; isolated from Salvia miltiorrhiza; structure in first sourceabietane diterpenoid
ly 300502
anacardic acidanacardic acid : A hydroxybenzoic acid that is salicylic acid substituted by a pentadecyl group at position 6. It is a major component of cashew nut shell liquid and exhibits an extensive range of bioactivities.

anacardic acid: isolated from Anacardium occidentale; monophenol monooxygenase inhibitor
hydroxy monocarboxylic acid;
hydroxybenzoic acid
anti-inflammatory agent;
antibacterial agent;
anticoronaviral agent;
apoptosis inducer;
EC 2.3.1.48 (histone acetyltransferase) inhibitor;
EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor;
neuroprotective agent;
plant metabolite
(22r)-22-hydroxycholesterol(22R)-22-hydroxycholesterol : An oxysterol that is the 22R-hydroxy derivative of cholesterol.22-hydroxy steroid;
3beta-hydroxy-Delta(5)-steroid;
oxysterol
22s-hydroxycholesterol(22S)-22-hydroxycholesterol : An oxysterol that is the 22S-hydroxy derivative of cholesterol.22-hydroxy steroid;
3beta-hydroxy-Delta(5)-steroid;
oxysterol
farglitazarfarglitazar: a non-thiazolidinedione insulin sensitiser and PPARgamma agonist
rubschisandrinrubschisandrin: isolated from kernels of Schisandra rubriflora; structure given in first sourcetannin
migalastatmigalastat: a potent inhibitor of glycolipid biosynthesispiperidines
sb 203580imidazoles;
monofluorobenzenes;
pyridines;
sulfoxide
EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor;
geroprotector;
Hsp90 inhibitor;
neuroprotective agent
nbi 27914dialkylarylamine;
tertiary amino compound
sb 216763indoles;
maleimides
enzastaurinindoles;
maleimides
erlotinibaromatic ether;
quinazolines;
secondary amino compound;
terminal acetylenic compound
antineoplastic agent;
epidermal growth factor receptor antagonist;
protein kinase inhibitor
agn 193109AGN 193109: structure given in first source
l 158809L 158809: RN & structure given in first source; angiotensin receptor antagonist
palmarumycin cp(1)palmarumycin CP(1): a type of spirobisnaphthalene, which contain two naphthalene-derived c10 units bridged through a spiroketal linkage with two oxygen bridges; structure in first source
muraglitazarmuraglitazar: has glucose- and lipid-lowering activities; structure in first source; molecule composed of benzyloxazole-phenoxy-oxybenzylglycine-phenoxyl having structural analogy to PHENOXYBENZAMINE1,3-oxazoles
tesaglitazartesaglitazar: structure in first source
tv3326indanes
lapatinibfurans;
organochlorine compound;
organofluorine compound;
quinazolines
antineoplastic agent;
tyrosine kinase inhibitor
sorafenib(trifluoromethyl)benzenes;
aromatic ether;
monochlorobenzenes;
phenylureas;
pyridinecarboxamide
angiogenesis inhibitor;
anticoronaviral agent;
antineoplastic agent;
EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor;
ferroptosis inducer;
tyrosine kinase inhibitor
demecolcine(-)-demecolcine : A secondary amino compound that is (S)-colchicine in which the N-acetyl group is replaced by an N-methyl group. Isolable from the autumn crocus, Colchicum autumnale, it is less toxic than colchicine and is used as an antineoplastic.

Demecolcine: An alkaloid isolated from Colchicum autumnale L. and used as an antineoplastic.
alkaloid;
secondary amino compound
antineoplastic agent;
microtubule-destabilising agent
cholic acidcholic acid : A bile acid that is 5beta-cholan-24-oic acid bearing three alpha-hydroxy substituents at position 3, 7 and 12.

Cholic Acid: A major primary bile acid produced in the liver and usually conjugated with glycine or taurine. It facilitates fat absorption and cholesterol excretion.
12alpha-hydroxy steroid;
3alpha-hydroxy steroid;
7alpha-hydroxy steroid;
bile acid;
C24-steroid;
trihydroxy-5beta-cholanic acid
human metabolite;
mouse metabolite
deoxycholic aciddeoxycholic acid : A bile acid that is 5beta-cholan-24-oic acid substituted by hydroxy groups at positions 3 and 12 respectively.

Deoxycholic Acid: A bile acid formed by bacterial action from cholate. It is usually conjugated with glycine or taurine. Deoxycholic acid acts as a detergent to solubilize fats for intestinal absorption, is reabsorbed itself, and is used as a choleretic and detergent.
bile acid;
C24-steroid;
dihydroxy-5beta-cholanic acid
human blood serum metabolite
estradiol 3-benzoate17beta-estradiol 3-benzoate : A benzoate ester resulting from the formal condensation of benzoic acid with the phenolic hydroxy group of 17beta-estradiol.17beta-hydroxy steroid;
benzoate ester
estrogen receptor agonist;
xenoestrogen
testosterone isocaproatetestosterone isocaproate: a testosterone estersteroid ester
2-chloro-1,4-dimethoxybenzenedimethoxybenzene
lanosterol14alpha-methyl steroid;
3beta-sterol;
tetracyclic triterpenoid
bacterial metabolite;
human metabolite;
mouse metabolite;
plant metabolite;
Saccharomyces cerevisiae metabolite
nsc 74859NSC 74859: inhibits Stat3 binding activity; structure in first source

S3I-201 : An amidobenzoic acid obtained by formal condensation of the carboxy group of [(4-methylbenzene-1-sulfonyl)oxy]acetic acid with the amino group of 4-amino-2-hydroxybenzoic acid.
amidobenzoic acid;
monohydroxybenzoic acid;
tosylate ester
STAT3 inhibitor
benzaronebenzarone: antihemorrhagic agent; structure1-benzofurans
nsc-89199estramustine phosphate : A steroid phosphate which is the 17-O-phospho derivative of estramustine.carbamate ester;
organochlorine compound;
steroid phosphate
telocinobufagintelocinobufagin: structuresteroid lactone
nsc 953971,4-naphthoquinones
papaverinolpapaverinol: degradation product of papaverine
cercosporincercosporin : An organic heterohexacyclic compound that is perylo[1,12-def][1,3]dioxepine-6,11-dione substituted by hydroxy groups at positions 5 and 12, by methoxy groups at positions 7 and 10, and by 2-hydroxypropyl groups at positions 8 and 9 (the R,R-stereoisomer). It is a phytotoxin which was first isolated from the pathogenic soybean fungus, Cercospora kikuchii and later found in multiple members of the genus Cercospora.

cercosporin: phyytotoxin from Cercospora beticola Sacc; posses photodynamic action on mice, bacteria & plants
paullonepaullone : An indolobenzazepine that is 5,6,7,12-tetrahydroindolo[3,2-d][1]benzazepine carrying an oxo substituent at position 6.

paullone: structure in first source
indolobenzazepine;
lactam
EC 2.7.11.22 (cyclin-dependent kinase) inhibitor;
EC 2.7.11.26 (tau-protein kinase) inhibitor
taurochenodeoxycholic acidtaurochenodeoxycholate : An organosulfonate oxoanion that is the conjugate base of taurochenodeoxycholic acid arising from deprotonation of the sulfonate OH group; major species at pH 7.3.

taurochenodeoxycholic acid : A bile acid taurine conjugate of chenodeoxycholic acid.

Taurochenodeoxycholic Acid: A bile salt formed in the liver by conjugation of chenodeoxycholate with taurine, usually as the sodium salt. It acts as detergent to solubilize fats in the small intestine and is itself absorbed. It is used as a cholagogue and choleretic.
bile acid taurine conjugatehuman metabolite;
mouse metabolite
bortezomibamino acid amide;
L-phenylalanine derivative;
pyrazines
antineoplastic agent;
antiprotozoal drug;
protease inhibitor;
proteasome inhibitor
ritonavirritonavir : An L-valine derivative that is L-valinamide in which alpha-amino group has been acylated by a [(2-isopropyl-1,3-thiazol-4-yl)methyl]methylcarbamoyl group and in which a hydrogen of the carboxamide amino group has been replaced by a (2R,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl group. A CYP3A inhibitor and antiretroviral drug from the protease inhibitor class used to treat HIV infection and AIDS, it is often used as a fixed-dose combination with another protease inhibitor, lopinavir. Also used in combination with dasabuvir sodium hydrate, ombitasvir and paritaprevir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver.

Ritonavir: An HIV protease inhibitor that works by interfering with the reproductive cycle of HIV. It also inhibits CYTOCHROME P-450 CYP3A.
1,3-thiazoles;
carbamate ester;
carboxamide;
L-valine derivative;
ureas
antiviral drug;
environmental contaminant;
HIV protease inhibitor;
xenobiotic
tizoxanidetizoxanide: major metabolite of nitazoxanide; structure in first sourcesalicylamides
meridianin gmeridianin G: from the tunicate Aplidium meridianum; structure in first source
bardoxolone methylmethyl 2-cyano-3,12-dioxooleana-1,9(11)-dien-28-oate: structure in first sourcecyclohexenones
5-iodoindirubin-3'-monoxime5-iodoindirubin-3'-monoxime: inhibits GSK-3beta
nexavarorganosulfonate salt
nsc 23766aminopyrimidine;
aminoquinoline;
primary amino compound;
secondary amino compound;
tertiary amino compound
antiviral agent;
apoptosis inducer;
EC 3.6.5.2 (small monomeric GTPase) inhibitor;
muscarinic antagonist
lithium chloridelithium chloride : A metal chloride salt with a Li(+) counterion.

Lithium Chloride: A salt of lithium that has been used experimentally as an immunomodulator.
inorganic chloride;
lithium salt
antimanic drug;
geroprotector
2H-pyrazolo[4,3-b]quinoxalin-3-aminequinoxaline derivative
s-adenosylhomocysteineS-adenosyl-L-homocysteine : An organic sulfide that is the S-adenosyl derivative of L-homocysteine.

S-Adenosylhomocysteine: 5'-S-(3-Amino-3-carboxypropyl)-5'-thioadenosine. Formed from S-adenosylmethionine after transmethylation reactions.
adenosines;
amino acid zwitterion;
homocysteine derivative;
homocysteines;
organic sulfide
cofactor;
EC 2.1.1.72 [site-specific DNA-methyltransferase (adenine-specific)] inhibitor;
EC 2.1.1.79 (cyclopropane-fatty-acyl-phospholipid synthase) inhibitor;
epitope;
fundamental metabolite
7-dehydrocholesterol3beta-hydroxy-Delta(5)-steroid;
3beta-sterol;
cholestanoid;
Delta(5),Delta(7)-sterol
human metabolite;
mouse metabolite
ouabaincardiac glycoside : Steroid lactones containing sugar residues that act on the contractile force of the cardiac muscles.

ouabain : A steroid hormone that is a multi-hydroxylated alpha-L-rhamnosyl cardenoloide. It binds to and inhibits the plasma membrane Na(+)/K(+)-ATPase (sodium pump). It has been isolated naturally from Strophanthus gratus.

Ouabain: A cardioactive glycoside consisting of rhamnose and ouabagenin, obtained from the seeds of Strophanthus gratus and other plants of the Apocynaceae; used like DIGITALIS. It is commonly used in cell biological studies as an inhibitor of the NA(+)-K(+)-EXCHANGING ATPASE.
11alpha-hydroxy steroid;
14beta-hydroxy steroid;
5beta-hydroxy steroid;
alpha-L-rhamnoside;
cardenolide glycoside;
steroid hormone
anti-arrhythmia drug;
cardiotonic drug;
EC 2.3.3.1 [citrate (Si)-synthase] inhibitor;
EC 3.1.3.41 (4-nitrophenylphosphatase) inhibitor;
EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor;
EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor;
ion transport inhibitor;
plant metabolite
amastatinamastatin : A tetrapeptide comprising (2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl, L-valyl, L-valyl and L-aspartic acid units joined in sequence

amastatin: structure; inhibits aminopeptidase
tetrapeptideEC 3.4.11.* (aminopeptidase) inhibitor;
protease inhibitor
puromycinpuromycinsantiinfective agent;
antimicrobial agent;
antineoplastic agent;
EC 3.4.11.14 (cytosol alanyl aminopeptidase) inhibitor;
EC 3.4.14.2 (dipeptidyl-peptidase II) inhibitor;
nucleoside antibiotic;
protein synthesis inhibitor
taurolithocholic acidtaurolithocholic acid : The bile acid taurine conjugate of lithocholic acid.

Taurolithocholic Acid: A bile salt formed in the liver from lithocholic acid conjugation with taurine, usually as the sodium salt. It solubilizes fats for absorption and is itself absorbed. It is a cholagogue and choleretic.
bile acid taurine conjugate;
monocarboxylic acid amide
human metabolite
digitoxindigitoxin : A cardenolide glycoside in which the 3beta-hydroxy group of digitoxigenin carries a 2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl trisaccharide chain.

Digitoxin: A cardiac glycoside sometimes used in place of DIGOXIN. It has a longer half-life than digoxin; toxic effects, which are similar to those of digoxin, are longer lasting. (From Martindale, The Extra Pharmacopoeia, 30th ed, p665)
cardenolide glycosideEC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor
hyperforinhyperforin : A cyclic terpene ketone that is a prenylated carbobicyclic acylphloroglucinol derivative produced by St. John's Wort, Hypericum perforatum.

hyperforin: a prenylated acylphloroglucinol derivative; antibiotic component of novoimanine; psychoactive agent in St. John's wort; Russian; structure;
miglitolpiperidines
terconazole(2R,4S)-terconazole : A 1-(4-{[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-4-isopropylpiperazine in which positions 2 and 4 of the 1,3-dioxolane moiety have R and S configuration, respectively.

terconazole : A racemate consisting of equimolar amounts of (2R,4S)- and (2S,4R)-terconazole. It has broad-spectrum antifungal activitiy and is used for the treatment of vaginal yeast infections (Candida).

terconazole: structure & RN for (cis)-isomer from first source
1-(4-{[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-4-isopropylpiperazine
2-(2-phenylethyl)chromone2-(2-phenylethyl)chromone : A member of the class of chromones that is chromone which is substituted by a 2-phenylethyl group at position 2. It is found in agarwood, a fragrant resinous heartwood obtained from certain trees in the genus Aquilaria.

2-(2-phenylethyl)chromone: from Aquilaria sinensis; structure given in first source
benzenes;
chromones
plant metabolite
isopimaric acidisopimaric acid: isolated from the bark of Illicium jadifengpicarbotricyclic compound;
diterpenoid;
monocarboxylic acid
bisabololKamillosan: drug combination containing chamomile and bisabolol; used to treat dermatitissesquiterpenoid
hematoxylinhaematoxylin : An organic heterotetracyclic compound 7,11b-dihydroindeno[2,1-c]chromene carrying five hydroxy substituents at positions 3, 4, 6a, 9 and 10. The most important and most used dye in histology, histochemistry, histopathology and in cytology.haematoxylin
syringaresinol(+)-syringaresinol : The (7alpha,7'alpha,8alpha,8'alpha)-stereoisomer of syringaresinol.syringaresinolantineoplastic agent
actinoninactinonin: natural hydroxamic acid, pseudopeptide antibiotic isolated from Streptomyces species; structure
sdz 283-910SDZ 283-910: structure in first source
trichostatin atrichostatin A: chelates zinc ion in the active site of histone deacetylases, resulting in preventing histone unpacking so DNA is less available for transcription; do not confuse with TRICHOSANTHIN which is a protein; found in STREPTOMYCESantibiotic antifungal agent;
hydroxamic acid;
trichostatin
bacterial metabolite;
EC 3.5.1.98 (histone deacetylase) inhibitor;
geroprotector
2-(oxaloamino)benzoic acid(oxaloamino)benzoic acid
tretinoinall-trans-retinoic acid : A retinoic acid in which all four exocyclic double bonds have E- (trans-) geometry.

retinoic acid : A retinoid consisting of 3,7-dimethylnona-2,4,6,8-tetraenoic acid substituted at position 9 by a 2,6,6-trimethylcyclohex-1-en-1-yl group (geometry of the four exocyclic double bonds is not specified).

Tretinoin: An important regulator of GENE EXPRESSION during growth and development, and in NEOPLASMS. Tretinoin, also known as retinoic acid and derived from maternal VITAMIN A, is essential for normal GROWTH; and EMBRYONIC DEVELOPMENT. An excess of tretinoin can be teratogenic. It is used in the treatment of PSORIASIS; ACNE VULGARIS; and several other SKIN DISEASES. It has also been approved for use in promyelocytic leukemia (LEUKEMIA, PROMYELOCYTIC, ACUTE).
retinoic acid;
vitamin A
anti-inflammatory agent;
antineoplastic agent;
antioxidant;
AP-1 antagonist;
human metabolite;
keratolytic drug;
retinoic acid receptor agonist;
retinoid X receptor agonist;
signalling molecule
bms 195614BMS 195614 : A carboxamide resulting from the formal condensation of the carboxy group of 5,5-dimethyl-8-(quinolin-3-yl)-5,6-dihydronaphthalene-2-carboxylic acid with the amino group of p-aminobenzoic acid. It is a neutral retinoic acid receptor (RAR) alpha-selective antagonist (Ki = 2.5 nM). It displays no significant effect on nuclear receptor corepressor (NCoR) binding; moderately decreases SMRT binding to RAR. It antagonizes agonist-induced coactivator (CoA) recruitment.benzoic acids;
quinolines;
secondary carboxamide
retinoic acid receptor alpha antagonist
bms 961
docosahexaenoateall-cis-docosa-4,7,10,13,16,19-hexaenoic acid : A docosahexaenoic acid having six cis-double bonds at positions 4, 7, 10, 13, 16 and 19.

docosahexaenoate : A polyunsaturated fatty acid anion that is the conjugate base of docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.

docosahexaenoic acid : Any C22 polyunsaturated fatty acid containing six double bonds.

efalex: a mixture of fish oil and primrose oil; used as a high-docosahexaenoic acid fatty acid supplement
docosahexaenoic acid;
omega-3 fatty acid
algal metabolite;
antineoplastic agent;
Daphnia tenebrosa metabolite;
human metabolite;
mouse metabolite;
nutraceutical
oleic acidoleic acid : An octadec-9-enoic acid in which the double bond at C-9 has Z (cis) stereochemistry.

Oleic Acid: An unsaturated fatty acid that is the most widely distributed and abundant fatty acid in nature. It is used commercially in the preparation of oleates and lotions, and as a pharmaceutical solvent. (Stedman, 26th ed)
octadec-9-enoic acidantioxidant;
Daphnia galeata metabolite;
EC 3.1.1.1 (carboxylesterase) inhibitor;
Escherichia coli metabolite;
mouse metabolite;
plant metabolite;
solvent
tacrolimustacrolimus (anhydrous) : A macrolide lactam containing a 23-membered lactone ring, originally isolated from the fermentation broth of a Japanese soil sample that contained the bacteria Streptomyces tsukubaensis.

Tacrolimus: A macrolide isolated from the culture broth of a strain of Streptomyces tsukubaensis that has strong immunosuppressive activity in vivo and prevents the activation of T-lymphocytes in response to antigenic or mitogenic stimulation in vitro.
macrolide lactambacterial metabolite;
immunosuppressive agent
leucine phosphonic acidleucine phosphonic acid: a leucine aminopeptidase antagonist; structure given in first source
eicosapentaenoic acidall-cis-5,8,11,14,17-icosapentaenoic acid : An icosapentaenoic acid having five cis-double bonds at positions 5, 8, 11, 14 and 17.

icosapentaenoic acid : Any straight-chain, C20 polyunsaturated fatty acid having five C=C double bonds.
icosapentaenoic acid;
omega-3 fatty acid
anticholesteremic drug;
antidepressant;
antineoplastic agent;
Daphnia galeata metabolite;
fungal metabolite;
micronutrient;
mouse metabolite;
nutraceutical
sr 12813SR 12813: structure given in first source

SR12813 : An organic phosphonate that is the tetraethyl ester of [2-(3,5-di-tert-butyl-4-hydroxyphenyl)ethene-1,1-diyl]bis(phosphonic acid).
organic phosphonate;
phenols
pregnane X receptor agonist
mycophenolic acidmycophenolate : A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of mycophenolic acid.

mycophenolic acid : A member of the class of 2-benzofurans that is 2-benzofuran-1(3H)-one which is substituted at positions 4, 5, 6, and 7 by methyl, methoxy, (2E)-5-carboxy-3-methylpent-2-en-1-yl, and hydroxy groups, respectively. It is an antibiotic produced by Penicillium brevi-compactum, P. stoloniferum, P. echinulatum and related species. An immunosuppressant, it is widely used (partiularly as its sodium salt and as the 2-(morpholin-4-yl)ethyl ester prodrug, mycophenolate mofetil) to prevent tissue rejection following organ transplants and for the treatment of certain autoimmune diseases.

Mycophenolic Acid: Compound derived from Penicillium stoloniferum and related species. It blocks de novo biosynthesis of purine nucleotides by inhibition of the enzyme inosine monophosphate dehydrogenase (IMP DEHYDROGENASE). Mycophenolic acid exerts selective effects on the immune system in which it prevents the proliferation of T-CELLS, LYMPHOCYTES, and the formation of antibodies from B-CELLS. It may also inhibit recruitment of LEUKOCYTES to sites of INFLAMMATION.
2-benzofurans;
gamma-lactone;
monocarboxylic acid;
phenols
anticoronaviral agent;
antimicrobial agent;
antineoplastic agent;
EC 1.1.1.205 (IMP dehydrogenase) inhibitor;
environmental contaminant;
immunosuppressive agent;
mycotoxin;
Penicillium metabolite;
xenobiotic
gw 409544GW 409544: a PPARalpha agonist; structure in first sourcemonocarboxylic acid
gw 6471GW 6471: a PPARalpha antagonist; structure in first source
5,11-diethyl-5,6,11,12-tetrahydrochrysene-2,8-diol(R,R)-5,11-diethyl-5,6,11,12-tetrahydro-2,8-chrysenediol : A carbotetracyclic compound that is 5,6,11,12-tetrahydrochrysene substituted by hydroxy groups at positions 2 and 8 and by ethyl groups at positions 5 and 11 (the 5R,11R-stereoisomer). It is an agonist of ER-alpha and antagonist of ER-beta receptors.

5,11-diethyl-5,6,11,12-tetrahydrochrysene-2,8-diol: estrogen receptor ligand; structure in first source
carbotetracyclic compound;
polyphenol
estrogen receptor agonist;
estrogen receptor antagonist;
geroprotector;
neuroprotective agent
pd 173955PD 173955: inhibits src family-selective tyrosine kinase; structure in first sourcearyl sulfide;
dichlorobenzene;
methyl sulfide;
pyridopyrimidine
tyrosine kinase inhibitor
drf 2725ragaglitazar: a phenoxazine analogue of phenyl propanoic acid; Ragaglitazar is a coligand of PPARalpha and PPARgamma
pd 166326PD 166326: a pyrido(2,3-d)pyrimidine src tyrosine kinase inhibitor
obeticholic acidobeticholic acid : A dihydroxy-5beta-cholanic acid that is chenodeoxycholic acid carrying an additional ethyl substituent at the 6alpha-position. A semi-synthetic bile acid which acts as a farnesoid X receptor agonist and is used for treatment of primary biliary cholangitis.

obeticholic acid: A farnesoid X receptor agonist and anticholestatic agent that is used in the treatment of chronic liver diseases; structure in first source.
3alpha-hydroxy steroid;
7alpha-hydroxy steroid;
dihydroxy-5beta-cholanic acid
farnesoid X receptor agonist;
hepatoprotective agent
gw 3965GW 3965: a liver X receptor liganddiarylmethane
t0901317T0901317: an LXRalpha and LXRbeta agonist
hts 466284HTS 466284: a TGFbeta-RI inhibitor; structure in first sourcepyrazoles;
pyridines;
quinolines
TGFbeta receptor antagonist
epothilone bepothilone;
epoxide
antineoplastic agent;
apoptosis inducer;
microtubule-stabilising agent
n-(4-methoxybenzyl)-n'-(5-nitro-1,3-thiazol-2-yl)ureaN-(4-methoxybenzyl)-N'-(5-nitro-1,3-thiazol-2-yl)urea: structure in first source
diethylstilbestroldiethylstilbestrol : An olefinic compound that is trans-hex-3-ene in which the hydrogens at positions 3 and 4 have been replaced by p-hydroxyphenyl groups.

Diethylstilbestrol: A synthetic nonsteroidal estrogen used in the treatment of menopausal and postmenopausal disorders. It was also used formerly as a growth promoter in animals. According to the Fourth Annual Report on Carcinogens (NTP 85-002, 1985), diethylstilbestrol has been listed as a known carcinogen. (Merck, 11th ed)
olefinic compound;
polyphenol
antifungal agent;
antineoplastic agent;
autophagy inducer;
calcium channel blocker;
carcinogenic agent;
EC 1.1.1.146 (11beta-hydroxysteroid dehydrogenase) inhibitor;
EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor;
endocrine disruptor;
xenoestrogen
7-n-butyl-6-(4'-hydroxyphenyl)-5h-pyrrolo(2,3b)pyrazine
6-bromoindirubin-3'-oxime6-bromoindirubin-3'-oxime : A member of the class of biindoles that is indirubin substituted at position 6 by a bromo group and in which the keto group at position 3' has undergone condensation with hydroxylamine to form the corresponding oxime.

6-bromoindirubin-3'-oxime: structure in first source
purvalanol bpurvalanol B: protein kinase inhibitor; structure in first sourcepurvalanolprotein kinase inhibitor
repsoxRepSox: inhibits TGF-beta signaling; structure in first source appears to be incorrectpyrazolopyridine
alitretinoinAlitretinoin: A retinoid that is used for the treatment of chronic hand ECZEMA unresponsive to topical CORTICOSTEROIDS. It is also used to treat cutaneous lesions associated with AIDS-related KAPOSI SARCOMA.retinoic acidantineoplastic agent;
keratolytic drug;
metabolite;
retinoid X receptor agonist
h 89(E)-N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide : A N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide in which the double bond adopts a trans-configuration.

N-(2-(4-bromocinnamylamino)ethyl)-5-isoquinolinesulfonamide: structure given in first source

N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide : A member of the class of isoquinolines that is the sulfonamide obtained by formal condensation of the sulfo group of isoquinoline-5-sulfonic acid with the primary amino group of N(1)-[3-(4-bromophenyl)prop-2-en-1-yl]ethane-1,2-diamine. It is a protein kinase A inhibitor.
N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide
sulfolithocholic acidlithocholic acid sulfate : A steroid sulfate that is lithocholic acid in which the hydroxy hydrogen at position 3 has been replaced by a sulfo group.

sulfolithocholic acid: RN refers to (3alpha,5beta)-isomer
steroid sulfate
12-deoxyphorbol 13-acetatephorbol estermetabolite
purvalanol a6-((3-chloro)anilino)-2-(isopropyl-2-hydroxyethylamino)-9-isopropylpurine: purvalanol A is the (1R)-isomer;purvalanol
diclazurilnitrile
pd 146626kb-NB165-09: inhibitor of protein kinase D; structure in first source
benzyloxycarbonylleucyl-leucyl-leucine aldehydebenzyloxycarbonylleucyl-leucyl-leucine aldehyde: proteasome inhibitor

N-benzyloxycarbonyl-L-leucyl-L-leucyl-L-leucinal : A tripeptide that is L-leucyl-L-leucyl-L-leucine in which the C-terminal carboxy group has been reduced to the corresponding aldehyde and the N-terminal amino group is protected as its benzyloxycarbonyl derivative.
amino aldehyde;
carbamate ester;
tripeptide
proteasome inhibitor
ganoderic acid atriterpenoid
5-cyano-2'-deoxyuridine5-cyano-2'-deoxyuridine: structure in first source
tenatoprazoleTenatoprazole: structure in first sourceimidazopyridine
epipinoresinolepipinoresinol : An enantiomer of pinoresinol having (+)-(1R,3aR,4S,6aR)-configuration.pinoresinolmarine metabolite;
plant metabolite
piplartinepiplartine: Antineoplastic Agent, Phytogenic; alkaloid from Piper; structure in first sourcecinnamamides;
dicarboximide
xanthohumolxanthohumol : A member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 4', a methoxy group at position 6' and a prenyl group at position 3'. Isolated from Humulus lupulus, it induces apoptosis in human malignant glioblastoma cells.

xanthohumol: from hop plant, Humulus lupulus
aromatic ether;
chalcones;
polyphenol
anti-HIV-1 agent;
antineoplastic agent;
antiviral agent;
apoptosis inducer;
EC 2.3.1.20 (diacylglycerol O-acyltransferase) inhibitor;
metabolite
cannabidiolcannabidiol : An cannabinoid that is cyclohexene which is substituted by a methyl group at position 1, a 2,6-dihydroxy-4-pentylphenyl group at position 3, and a prop-1-en-2-yl group at position 4.

Cannabidiol: Compound isolated from Cannabis sativa extract.
olefinic compound;
phytocannabinoid;
resorcinols
antimicrobial agent;
plant metabolite
gw96622-chloro-5-nitrobenzanilide: pretreatment of peroxisome proliferator activated receptors with GW9662 results in the irreversible loss of ligand bindingbenzamides
s 1033(trifluoromethyl)benzenes;
imidazoles;
pyridines;
pyrimidines;
secondary amino compound;
secondary carboxamide
anticoronaviral agent;
antineoplastic agent;
tyrosine kinase inhibitor
triiodothyronine, reverse3,3',5'-triiodothyronine;
amino acid zwitterion
cefsulodincefsulodin : A pyridinium-substituted semi-synthetic, broad-spectrum, cephalosporin antibiotic.

Cefsulodin: A pyridinium-substituted semisynthetic, broad-spectrum antibacterial used especially for Pseudomonas infections in debilitated patients.
cephalosporin;
organosulfonic acid;
primary carboxamide
antibacterial drug
(1S,2R)-2-(octylamino)-1-[4-(propan-2-ylthio)phenyl]-1-propanolalkylbenzene
ag-213tyrphostin 47: inhibits protein-tyrosine kinase activity of EGF-R both in vitro and in living cells;
3,3',4,5'-tetrahydroxystilbene3,3',4,5'-tetrahydroxystilbene: demethyl derivative of isorhapontigenin; structure in first source; a Syk kinase inhibitor; found in heartwood of FABACEAE; inhibitor of photosynthesis in spinach chloroplasts; may be inhibitor of plant growth; RN given refers to (E)-isomer

piceatannol : A stilbenol that is trans-stilbene in which one of the phenyl groups is substituted by hydroxy groups at positions 3 and 4, while the other phenyl group is substituted by hydroxy groups at positions 3 and 5.
catechols;
polyphenol;
resorcinols;
stilbenol
antineoplastic agent;
apoptosis inducer;
geroprotector;
hypoglycemic agent;
plant metabolite;
protein kinase inhibitor;
tyrosine kinase inhibitor
cid755673CID755673: a potent and selective inhibitor of protein kinase D; structure in first sourcebenzofurans
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-naphthalenecarboxamidenaphthalenecarboxamide
nq301NQ301: structure in first source
curcumincurcumin : A beta-diketone that is methane in which two of the hydrogens are substituted by feruloyl groups. A natural dyestuff found in the root of Curcuma longa.

Curcumin: A yellow-orange dye obtained from tumeric, the powdered root of CURCUMA longa. It is used in the preparation of curcuma paper and the detection of boron. Curcumin appears to possess a spectrum of pharmacological properties, due primarily to its inhibitory effects on metabolic enzymes.
aromatic ether;
beta-diketone;
diarylheptanoid;
enone;
polyphenol
anti-inflammatory agent;
antifungal agent;
antineoplastic agent;
biological pigment;
contraceptive drug;
dye;
EC 1.1.1.205 (IMP dehydrogenase) inhibitor;
EC 1.1.1.21 (aldehyde reductase) inhibitor;
EC 1.1.1.25 (shikimate dehydrogenase) inhibitor;
EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor;
EC 1.8.1.9 (thioredoxin reductase) inhibitor;
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor;
EC 3.5.1.98 (histone deacetylase) inhibitor;
flavouring agent;
food colouring;
geroprotector;
hepatoprotective agent;
immunomodulator;
iron chelator;
ligand;
lipoxygenase inhibitor;
metabolite;
neuroprotective agent;
nutraceutical;
radical scavenger
rhodanine2-mercaptothiazolinone: metabolite in urine from persons exposed to CS2; structurethiazolidinone
2-(2,6-diisopropylphenyl)-5-amino-1h-isoindole-1,3-dione2-(2,6-diisopropylphenyl)-5-amino-1H-isoindole-1,3-dione: an antineoplastic agent; structure in first source
Src Inhibitor-1Src Inhibitor-1 : A member of the class of quinazolines that is quinazoline which is substituted at position 4 by a p-phenoxyanilino group and at positions 6 and 7 by methoxy groups. It is a potent, competitive dual site (both the ATP- and peptide-binding) Src kinase inhibitor. Src Inhibitor-1 is one of the 'gold standards' for Src kinase inhibition that has been shown to use PP1 or PP2 in parallel with Src-I1 to inhbit Src family kinases.aromatic ether;
polyether;
quinazolines;
secondary amino compound
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor
sulindacsulindac : A monocarboxylic acid that is 1-benzylidene-1H-indene which is substituted at positions 2, 3, and 5 by methyl, carboxymethyl, and fluorine respectively, and in which the phenyl group of the benzylidene moiety is substituted at the para position by a methylsulfinyl group. It is a prodrug for the corresponding sulfide, a non-steroidal anti-inflammatory drug, used particularly in the treatment of acute and chronic inflammatory conditions.

Sulindac: A sulfinylindene derivative prodrug whose sulfinyl moiety is converted in vivo to an active NSAID analgesic. Specifically, the prodrug is converted by liver enzymes to a sulfide which is excreted in the bile and then reabsorbed from the intestine. This helps to maintain constant blood levels with reduced gastrointestinal side effects.
monocarboxylic acid;
organofluorine compound;
sulfoxide
analgesic;
antineoplastic agent;
antipyretic;
apoptosis inducer;
EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor;
non-narcotic analgesic;
non-steroidal anti-inflammatory drug;
prodrug;
tocolytic agent
enclomipheneEnclomiphene: The trans or (E)-isomer of clomiphene.
4-hydroxyphenylmethylene hydantoin4-hydroxyphenylmethylene hydantoin: isoalted from the Red Sea sponge Hemimycale arabica; structure in first source
ac 556494'-octyl-4-biphenylcarboxylic acid: an RAR beta2 agonist; structure in first sourcebiphenyls;
carboxybiphenyl
xl147aromatic amine;
benzothiadiazole;
quinoxaline derivative;
sulfonamide
antineoplastic agent;
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor
2,5-dimethoxybenzenesulfonic acid (1,3-dioxo-2-isoindolyl) esterphthalimides
digoxindigoxin : A cardenolide glycoside that is digitoxin beta-hydroxylated at C-12. A cardiac glycoside extracted from the foxglove plant, Digitalis lanata, it is used to control ventricular rate in atrial fibrillation and in the management of congestive heart failure with atrial fibrillation, but the margin between toxic and therapeutic doses is small.

Digoxin: A cardiotonic glycoside obtained mainly from Digitalis lanata; it consists of three sugars and the aglycone DIGOXIGENIN. Digoxin has positive inotropic and negative chronotropic activity. It is used to control ventricular rate in ATRIAL FIBRILLATION and in the management of congestive heart failure with atrial fibrillation. Its use in congestive heart failure and sinus rhythm is less certain. The margin between toxic and therapeutic doses is small. (From Martindale, The Extra Pharmacopoeia, 30th ed, p666)
cardenolide glycoside;
steroid saponin
anti-arrhythmia drug;
cardiotonic drug;
EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor;
epitope
tamoxifen citratecitrate saltangiogenesis inhibitor;
anticoronaviral agent
tamoxifenstilbenoid;
tertiary amino compound
angiogenesis inhibitor;
antineoplastic agent;
bone density conservation agent;
EC 1.2.3.1 (aldehyde oxidase) inhibitor;
EC 2.7.11.13 (protein kinase C) inhibitor;
estrogen antagonist;
estrogen receptor antagonist;
estrogen receptor modulator
t 0070907T 0070907: a PPARgamma antagonist; structure in first sourcecarbonyl compound;
organohalogen compound
stattic1-benzothiophenes;
C-nitro compound;
sulfone
antineoplastic agent;
radiosensitizing agent;
STAT3 inhibitor
srpin340SRPIN340: Serine-Arginine-Rich Protein Kinase Inhibitor
gsk 3787
apcinapcin: inhibits the anaphase-promoting complex; structure in first source
zeranolZeranol: A non-steroidal estrogen analog.macrolide
u 0126U 0126: protein kinase kinase inhibitor; structure in first sourcearyl sulfide;
dinitrile;
enamine;
substituted aniline
antineoplastic agent;
antioxidant;
apoptosis inducer;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor;
osteogenesis regulator;
vasoconstrictor agent
bms 387032N-(5-(((5-(1,1-dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide: a CDK2 inhibitor with antineoplastic activity; structure in first source

N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)piperidine-4-carboxamide : A secondary carboxamide resulting from the formal condensation of the carboxy group of piperidine-4-carboxylic acid with the amino group of 5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-amine. It is an ATP-competitive inhibitor of CDK2, CDK7 and CDK9 kinases and exhibits anti-cancer properties.
1,3-oxazoles;
1,3-thiazoles;
organic sulfide;
piperidinecarboxamide;
secondary carboxamide
angiogenesis inhibitor;
antineoplastic agent;
apoptosis inducer;
EC 2.7.11.22 (cyclin-dependent kinase) inhibitor
orlistatorlistat : A carboxylic ester resulting from the formal condensation of the carboxy group of N-formyl-L-leucine with the hydroxy group of (3S,4S)-3-hexyl-4-[(2S)-2-hydroxytridecyl]oxetan-2-one. A pancreatic lipase inhibitor, it is used as an anti-obesity drug.

Orlistat: A lactone derivative of LEUCINE that acts as a pancreatic lipase inhibitor to limit the absorption of dietary fat; it is used in the management of obesity.
beta-lactone;
carboxylic ester;
formamides;
L-leucine derivative
anti-obesity agent;
bacterial metabolite;
EC 2.3.1.85 (fatty acid synthase) inhibitor;
EC 3.1.1.3 (triacylglycerol lipase) inhibitor
azoxystrobinazoxystrobin : An aryloxypyrimidine having a 4,6-diphenoxypyrimidine skeleton in which one of the phenyl rings is cyano-substituted at C-2 and the other carries a 2-methoxy-1-(methoxycarbonyl)vinyl substituent, also at C-2. An inhibitor of mitochondrial respiration by blocking electron transfer between cytochromes b and c1, it is used widely as a fungicide in agriculture.

azoxystrobin: a methoxyacrylate analog; a strobilurin fungicide; structure given in first source
aryloxypyrimidine;
enoate ester;
enol ether;
methoxyacrylate strobilurin antifungal agent;
methyl ester;
nitrile
antifungal agrochemical;
environmental contaminant;
mitochondrial cytochrome-bc1 complex inhibitor;
quinone outside inhibitor;
xenobiotic
sr 11217SR 11217: structure given in first source
sf 2370K-252a : A organic heterooctacyclic compound that is a potent inhibitor of protein kinase C and is isolated from Nocardiopsis sp K-252a

SF 2370: indolocarbazole isolated from Actinomadura sp. SF-2370; structure given in first source
bridged compound;
gamma-lactam;
methyl ester;
organic heterooctacyclic compound
antimicrobial agent;
bacterial metabolite;
EC 2.7.11.13 (protein kinase C) inhibitor;
tropomyosin-related kinase B receptor antagonist
2-chloro-n(6)-(3-iodobenzyl)adenosine-5'-n-methyluronamide2-chloro-N(6)-(3-iodobenzyl)adenosine-5'-N-methyluronamide: structure given in first source
tandutinibaromatic ether;
N-arylpiperazine;
N-carbamoylpiperazine;
phenylureas;
piperidines;
quinazolines;
tertiary amino compound
antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor
vx-745aryl sulfide;
dichlorobenzene;
difluorobenzene;
pyrimidopyridazine
anti-inflammatory drug;
apoptosis inducer;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor
rivoglitazonerivoglitazone: structure in first source
dasatinibdasatinib (anhydrous) : An aminopyrimidine that is 2-methylpyrimidine which is substituted at position 4 by the primary amino group of 2-amino-1,3-thiazole-5-carboxylic acid and at position 6 by a 4-(2-hydroxyethyl)piperazin-1-yl group, and in which the carboxylic acid group has been formally condensed with 2-chloro-6-methylaniline to afford the corresponding amide. A multi-targeted kinase inhibitor, it is used, particularly as the monohydrate, for the treatment of chronic, accelerated, or myeloid or lymphoid blast phase chronic myeloid leukemia. Note that the name 'dasatinib' is used to refer to the monohydrate (USAN) as well as to anhydrous dasatinib (INN).

N-(2-chloro-6-methylphenyl)-2-((6-(4-(2-hydroxyethyl)piperazin-1-yl)-2-methylpyrimidin-4-yl)amino)-1,3-thiazole-5-carboxamide: a dasatinib prodrug; structure in first source
1,3-thiazoles;
aminopyrimidine;
monocarboxylic acid amide;
N-(2-hydroxyethyl)piperazine;
N-arylpiperazine;
organochlorine compound;
secondary amino compound;
tertiary amino compound
anticoronaviral agent;
antineoplastic agent;
tyrosine kinase inhibitor
ha 1100HA 1100: intracellular calcium antagonist
7-epi-hydroxystaurosporine
bigelovinbigelovin : A sesquiterpene lactone that is 3,3a,4,4a,7a,8,9,9a-octahydroazuleno[6,5-b]furan-2,5-dione substituted by methyl groups at positions 4a and 8, a methylidene group at position 3 and an acetoxy group at position 4. Isolated from Inula hupehensis, it exhibits antineoplastic activity.

bigelovin: a potent cytotoxic sesquiterpene lactone from Inula sp.; structure given in first source; RN refers to (3aR-(3aalpha,4alpha,4abeta,7aalpha,8alpha,9abeta))-isomer
acetate ester;
cyclic ketone;
gamma-lactone;
organic heterotricyclic compound;
sesquiterpene lactone
antineoplastic agent;
apoptosis inducer;
immunomodulator;
plant metabolite
zd 6474CH 331: structure in first sourcearomatic ether;
organobromine compound;
organofluorine compound;
piperidines;
quinazolines;
secondary amine
antineoplastic agent;
tyrosine kinase inhibitor
verticillinsverticillins: 3 antibiotics isolated from imperfect fungus Verticillium: verticillin A, verticillin B (mono-3-hydroxymethyl analog of verticillin A), & verticillin C (differs from verticillin B in that 1 of dioxopiperazine rings has a trisulfide rather than a disulfide bridge; active against gram-positive bacteria & mycobacteria but not against gram-negative bacteria & fungi; RN given refers to cpd with unknown MF; structure (verticillins A & B))
nsc 117199
24,25-epoxycholesterol24,25-epoxycholesterol: Rn given refers to (3alpha,5beta)-isomer; structure given in first source

24(S),25-epoxycholesterol : A 3beta-hydroxy-Delta(5)-steroid that is desmosterol in which the double bond at position 24-25 has been oxidised to the corresponding epoxide (the 24S diastereoisomer). It is an oxysterol agonist of the liver X receptor.
3beta-hydroxy-Delta(5)-steroid;
cholestanoid;
epoxy steroid
liver X receptor agonist
gtp 14564pyrazoles;
ring assembly
gw 7647GW 7647 : A monocarboxylic acid that is 2-(phenylsulfanyl)isobutyric acid in which the phenyl group is substituted at the para- position by a 3-aza-7-cyclohexylhept-1-yl group in which the nitrogen is acylated by a (cyclohexylamino)carbonyl group.

GW 7647: a PPAR-alpha agonist; structure in first source
aryl sulfide;
monocarboxylic acid;
ureas
PPARalpha agonist
sodium dodecyl sulfatesodium dodecyl sulfate : An organic sodium salt that is the sodium salt of dodecyl hydrogen sulfate.

Sodium Dodecyl Sulfate: An anionic surfactant, usually a mixture of sodium alkyl sulfates, mainly the lauryl; lowers surface tension of aqueous solutions; used as fat emulsifier, wetting agent, detergent in cosmetics, pharmaceuticals and toothpastes; also as research tool in protein biochemistry.
organic sodium saltdetergent;
protein denaturant
Angolensinketone
7-butyl-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazinepyrroles
4-benzyl-2-methyl-1,2,4-thiadiazolidine-3,5-dione4-benzyl-2-methyl-1,2,4-thiadiazolidine-3,5-dione: a GSK3beta inhibitor

TDZD-8 : A member of the class of thiadiazolidines that is 1,2,4-thiadiazolidine-3,5-dione which is substituted by a methyl group at position 2 and by a benzyl group at position 4. It is a non-ATP competitive inhibitor of glycogen synthase kinase 3beta (GSK3beta). An experimental compound which was being developed for the potential treatment of Alzheimer's disease.
benzenes;
thiadiazolidine
anti-inflammatory agent;
antineoplastic agent;
apoptosis inducer;
EC 2.7.11.26 (tau-protein kinase) inhibitor;
neuroprotective agent
hydroxypioglitazonehydroxypioglitazone : A member of the class of thiazolidenediones that is the hydroxy derivative of pioglitazone.

leriglitazone: PPAR gamma agonist
aromatic ether;
pyridines;
thiazolidinediones
human xenobiotic metabolite
sb 4152863-(3-chloro-4-hydroxyphenylamino)-4-(4-nitrophenyl)-1H-pyrrole-2,5-dione: a glycogen synthase kinase-3 inhibitor; structure in first sourceC-nitro compound;
maleimides;
monochlorobenzenes;
phenols;
secondary amino compound;
substituted aniline
antioxidant;
apoptosis inducer;
EC 2.7.11.26 (tau-protein kinase) inhibitor;
neuroprotective agent
stx-0119STX-0119: antineoplastic; structure in first source
jhw 015indolecarboxamide
sitagliptinsitagliptin : A triazolopyrazine that exhibits hypoglycemic activity.triazolopyrazine;
trifluorobenzene
EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor;
environmental contaminant;
hypoglycemic agent;
serine proteinase inhibitor;
xenobiotic
thiorphan
pd 407824
4-(5-benzo(1,3)dioxol-5-yl-4-pyridin-2-yl-1h-imidazol-2-yl)benzamide4-(5-benzo(1,3)dioxol-5-yl-4-pyridin-2-yl-1H-imidazol-2-yl)benzamide: a TGF-beta type I receptor kinase activity inhibitorbenzamides;
benzodioxoles;
imidazoles;
pyridines
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor
alsterpaullonealsterpaullone : An organic heterotetracyclic compound that is 1,3-dihydro-2H-1-benzazepin-2-one which shares its 4-5 bond with the 3-2 bond of 5-nitro-1H-indole.

alsterpaullone: structure in first source
C-nitro compound;
caprolactams;
organic heterotetracyclic compound
anti-HIV-1 agent;
antineoplastic agent;
apoptosis inducer;
EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor;
EC 2.7.11.22 (cyclin-dependent kinase) inhibitor;
EC 2.7.11.26 (tau-protein kinase) inhibitor
imd 0354N-(3,5-bis(trifluoromethyl)phenyl)-5-chloro-2-hydroxybenzamide: a cardioprotective agent that inhibits IkappaB kinase beta (IKKbeta); structure in first sourcebenzamides
1-tert-butyl-3-naphthalen-1-ylmethyl-1h-pyrazolo(3,4-d)pyrimidin-4-yleminepyrazolopyrimidinetyrosine kinase inhibitor
quercetin7-hydroxyflavonol;
pentahydroxyflavone
antibacterial agent;
antineoplastic agent;
antioxidant;
Aurora kinase inhibitor;
chelator;
EC 1.10.99.2 [ribosyldihydronicotinamide dehydrogenase (quinone)] inhibitor;
geroprotector;
phytoestrogen;
plant metabolite;
protein kinase inhibitor;
radical scavenger
apigeninChamomile: Common name for several daisy-like plants (MATRICARIA; TRIPLEUROSPERMUM; ANTHEMIS; CHAMAEMELUM) native to Europe and Western Asia, now naturalized in the United States and Australia.trihydroxyflavoneantineoplastic agent;
metabolite
luteolin3'-hydroxyflavonoid;
tetrahydroxyflavone
angiogenesis inhibitor;
anti-inflammatory agent;
antineoplastic agent;
apoptosis inducer;
c-Jun N-terminal kinase inhibitor;
EC 2.3.1.85 (fatty acid synthase) inhibitor;
immunomodulator;
nephroprotective agent;
plant metabolite;
radical scavenger;
vascular endothelial growth factor receptor antagonist
linoleic acidlinoleic acid : An octadecadienoic acid in which the two double bonds are at positions 9 and 12 and have Z (cis) stereochemistry.

Linoleic Acid: A doubly unsaturated fatty acid, occurring widely in plant glycosides. It is an essential fatty acid in mammalian nutrition and is used in the biosynthesis of prostaglandins and cell membranes. (From Stedman, 26th ed)
octadecadienoic acid;
omega-6 fatty acid
algal metabolite;
Daphnia galeata metabolite;
plant metabolite
calcitrioldihydroxy-vitamin D3: as a major in vitro metabolite of 1alpha,25-dihydroxyvitamin D3, produced in primary cultures of neonatal human keratinocytesD3 vitamins;
hydroxycalciol;
triol
antineoplastic agent;
antipsoriatic;
bone density conservation agent;
calcium channel agonist;
calcium channel modulator;
hormone;
human metabolite;
immunomodulator;
metabolite;
mouse metabolite;
nutraceutical
vitamin d 2Ergocalciferols: Derivatives of ERGOSTEROL formed by ULTRAVIOLET RAYS breaking of the C9-C10 bond. They differ from CHOLECALCIFEROL in having a double bond between C22 and C23 and a methyl group at C24.

vitamin D2 : A vitamin D supplement and has been isolated from alfalfa.
hydroxy seco-steroid;
seco-ergostane;
vitamin D
bone density conservation agent;
nutraceutical;
plant metabolite;
rodenticide
cholecalciferolcalciol : A hydroxy seco-steroid that is (5Z,7E)-9,10-secocholesta-5,7,10(19)-triene in which the pro-S hydrogen at position 3 has been replaced by a hydroxy group. It is the inactive form of vitamin D3, being hydroxylated in the liver to calcidiol (25-hydroxyvitamin D3), which is then further hydroxylated in the kidney to give calcitriol (1,25-dihydroxyvitamin D3), the active hormone.

Cholecalciferol: Derivative of 7-dehydroxycholesterol formed by ULTRAVIOLET RAYS breaking of the C9-C10 bond. It differs from ERGOCALCIFEROL in having a single bond between C22 and C23 and lacking a methyl group at C24.
D3 vitamins;
hydroxy seco-steroid;
seco-cholestane;
secondary alcohol;
steroid hormone
geroprotector;
human metabolite
kaempferol7-hydroxyflavonol;
flavonols;
tetrahydroxyflavone
antibacterial agent;
geroprotector;
human blood serum metabolite;
human urinary metabolite;
human xenobiotic metabolite;
plant metabolite
alpha-linolenic acidlinolenate : A polyunsaturated fatty acid anion obtained by deprotonation of the carboxy group of either alpha- or gamma-linolenic acid.

linolenic acid : A two-membered subclass of octadecatrienoic acid comprising the (9Z,12Z,15Z)- and (6Z,9Z,12Z)-isomers. Linolenic acids are nutrients essential to the formation of prostaglandins and are also used in making paints and synthetic resins.
linolenic acid;
omega-3 fatty acid
micronutrient;
mouse metabolite;
nutraceutical
harmineharmine : A harmala alkaloid in which the harman skeleton is methoxy-substituted at C-7.

Harmine: Alkaloid isolated from seeds of PEGANUM HARMALA; ZYGOPHYLLACEAE. It is identical to banisterine, or telepathine, from Banisteria caapi and is one of the active ingredients of hallucinogenic drinks made in the western Amazon region from related plants. It has no therapeutic use, but (as banisterine) was hailed as a cure for postencephalitic PARKINSON DISEASE in the 1920's.
harmala alkaloidanti-HIV agent;
EC 1.4.3.4 (monoamine oxidase) inhibitor;
metabolite
genistein7-hydroxyisoflavonesantineoplastic agent;
EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor;
geroprotector;
human urinary metabolite;
phytoestrogen;
plant metabolite;
tyrosine kinase inhibitor
montelukastmontelukast: a leukotriene D4 receptor antagonistaliphatic sulfide;
monocarboxylic acid;
quinolines
anti-arrhythmia drug;
anti-asthmatic drug;
leukotriene antagonist
clothiapinemaleate salt
buteinchalcones;
polyphenol
antineoplastic agent;
antioxidant;
EC 1.1.1.21 (aldehyde reductase) inhibitor;
geroprotector;
hypoglycemic agent;
plant metabolite;
radiosensitizing agent;
tyrosine kinase inhibitor
sulfuretinsulfuretin: the chalcone C ring closes into a 5 instead of the more typical 6 membered ring leaving a phenyl methane at the 2 position instead of the typical phenyl1-benzofurans
amentoflavonebiflavonoid;
hydroxyflavone;
ring assembly
angiogenesis inhibitor;
antiviral agent;
cathepsin B inhibitor;
P450 inhibitor;
plant metabolite
baicaleintrihydroxyflavoneangiogenesis inhibitor;
anti-inflammatory agent;
antibacterial agent;
anticoronaviral agent;
antifungal agent;
antineoplastic agent;
antioxidant;
apoptosis inducer;
EC 1.13.11.31 (arachidonate 12-lipoxygenase) inhibitor;
EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor;
EC 3.4.21.26 (prolyl oligopeptidase) inhibitor;
EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor;
EC 4.1.1.17 (ornithine decarboxylase) inhibitor;
ferroptosis inhibitor;
geroprotector;
hormone antagonist;
plant metabolite;
prostaglandin antagonist;
radical scavenger
chrysinchrysin : A dihydroxyflavone in which the two hydroxy groups are located at positions 5 and 7.7-hydroxyflavonol;
dihydroxyflavone
anti-inflammatory agent;
antineoplastic agent;
antioxidant;
EC 2.7.11.18 (myosin-light-chain kinase) inhibitor;
hepatoprotective agent;
plant metabolite
fisetin3'-hydroxyflavonoid;
7-hydroxyflavonol;
tetrahydroxyflavone
anti-inflammatory agent;
antioxidant;
EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor;
geroprotector;
metabolite;
plant metabolite
galangin5,7-dihydroxyflavonol: antimicrobial from the twigs of Populus nigra x Populus deltoides; structure in first source

galangin : A 7-hydroxyflavonol with additional hydroxy groups at positions 3 and 5 respectively; a growth inhibitor of breast tumor cells.
7-hydroxyflavonol;
trihydroxyflavone
antimicrobial agent;
EC 3.1.1.3 (triacylglycerol lipase) inhibitor;
plant metabolite
norlichexanthonenorlichexanthone : A member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3 and 6 and a methyl group at position 8. It has been isolated from Wardomyces anomalus.

norlichexanthone: isolated from fungus P16; structure in first source
polyphenol;
xanthones
antimalarial;
fungal metabolite
morinmorin : A pentahydroxyflavone that is 7-hydroxyflavonol bearing three additional hydroxy substituents at positions 2' 4' and 5.

morin: a light yellowish pigment found in the wood of old fustic (Chlorophora tinctoria)
7-hydroxyflavonol;
pentahydroxyflavone
angiogenesis modulating agent;
anti-inflammatory agent;
antibacterial agent;
antihypertensive agent;
antineoplastic agent;
antioxidant;
EC 5.99.1.2 (DNA topoisomerase) inhibitor;
hepatoprotective agent;
metabolite;
neuroprotective agent
myricetin7-hydroxyflavonol;
hexahydroxyflavone
antineoplastic agent;
antioxidant;
cyclooxygenase 1 inhibitor;
food component;
geroprotector;
hypoglycemic agent;
plant metabolite
rhamnetinrhamnetin : A monomethoxyflavone that is quercetin methylated at position 7.

rhamnetin: aglycone of xanthorhamnin; from Rhamnus
monomethoxyflavone;
tetrahydroxyflavone
anti-inflammatory agent;
antioxidant;
metabolite
coumestrolcoumestrol : A member of the class of coumestans that is coumestan with hydroxy substituents at positions 3 and 9.

Coumestrol: A daidzein derivative occurring naturally in forage crops which has some estrogenic activity.
coumestans;
delta-lactone;
polyphenol
anti-inflammatory agent;
antioxidant;
plant metabolite
caffeic acid phenethyl esterphenethyl caffeate : An alkyl caffeate ester in which 2-phenylethyl is the alkyl component.alkyl caffeate esteranti-inflammatory agent;
antibacterial agent;
antineoplastic agent;
antioxidant;
antiviral agent;
immunomodulator;
metabolite;
neuroprotective agent
rosmarinic acid(R)-rosmarinic acid : A stereoisomer of rosmarinic acid having (R)-configuration.

rosmarinic acid : The 1-carboxy-2-(2,4-dihydroxyphenyl)ethyl ester of trans-caffeic acid.

rosmarinic acid: RN given refers to parent cpd; promote OT project
rosmarinic acidgeroprotector;
plant metabolite
salvianolic acid asalvianolic acid A: a nootropic depside from Salvia miltiorrhiziastilbenoid
psi-baptigeninpseudobaptigenin : A member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone and in which the phenyl group at position 3 is replaced by a 1,3-benzodioxol-5-yl group.7-hydroxyisoflavones;
benzodioxoles
antiprotozoal drug;
plant metabolite
rottlerinrottlerin : A chromenol that is 2,2-dimethyl-2H-chromene substituted by hydroxy groups at positions 5 and 7, a 3-acetyl-2,4,6-trihydroxy-5-methylbenzyl group at position 6 and a (1E)-3-oxo-1-phenylprop-1-en-3-yl group at position 8. A potassium channel opener, it is isolated from Mallotus philippensis.

rottlerin: an angiogenesis inhibitor; an inhibitor of protein kinase Cdelta (PKCdelta) and calmodulin kinase III; RN refers to (E)-isomer; do not confuse this chalcone with an anthraquinone that is also called rottlerin (RN 481-72-1);
aromatic ketone;
benzenetriol;
chromenol;
enone;
methyl ketone
anti-allergic agent;
antihypertensive agent;
antineoplastic agent;
apoptosis inducer;
K-ATP channel agonist;
metabolite
ellagic acidcatechols;
cyclic ketone;
lactone;
organic heterotetracyclic compound;
polyphenol
antioxidant;
EC 1.14.18.1 (tyrosinase) inhibitor;
EC 2.3.1.5 (arylamine N-acetyltransferase) inhibitor;
EC 2.4.1.1 (glycogen phosphorylase) inhibitor;
EC 2.5.1.18 (glutathione transferase) inhibitor;
EC 2.7.1.127 (inositol-trisphosphate 3-kinase) inhibitor;
EC 2.7.1.151 (inositol-polyphosphate multikinase) inhibitor;
EC 2.7.4.6 (nucleoside-diphosphate kinase) inhibitor;
EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor;
EC 5.99.1.2 (DNA topoisomerase) inhibitor;
EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor;
food additive;
fungal metabolite;
geroprotector;
plant metabolite;
skin lightening agent
nk 104pitavastatin calcium : The calcium salt of pitavastatin. Used for treatment of hypercholesterolemia (elevated levels of cholesterol in the blood) on patients unable to sufficiently lower their cholesterol levels by diet and exercise.calcium salt;
statin (synthetic)
antioxidant
9-hydroxy-10,12-octadecadienoic acid9-HODE : A HODE that consists of (10E,12Z)-octadecadienoic acid with the hydroxy substituent located at position 9.

9-hydroxy-10,12-octadecadienoic acid: RN given refers to unspecified stereoisomer
HODE;
octadecadienoic acid
human metabolite;
metabolite;
mouse metabolite;
plant metabolite
n-oleoylethanolamineN-oleoylethanolamine: ceramidase inhibitor

oleoyl ethanolamide : An N-(long-chain-acyl)ethanolamine that is the ethanolamide of oleic acid. The monounsaturated analogue of the endocannabinoid anandamide.
endocannabinoid;
N-(long-chain-acyl)ethanolamine;
N-acylethanolamine 18:1
EC 3.5.1.23 (ceramidase) inhibitor;
geroprotector;
PPARalpha agonist
astrogorgiadiolastrogorgiadiol: structure in first sourcesesquiterpenoid
hyodeoxycholic acidhyodeoxycholic acid : A member of the class of 5beta-cholanic acids that is (5beta)-cholan-24-oic acid substituted by alpha-hydroxy groups at positions 3 and 6.

hyodeoxycholic acid: differs from deoxycholic acid in that the 6 alpha-OH is in the 12 position in the former; RN given refers to (3alpha,5beta,6alpha)-isomer
5beta-cholanic acids;
6alpha,20xi-murideoxycholic acid;
bile acid;
C24-steroid
human metabolite;
mouse metabolite
sirolimussirolimus : A macrolide lactam isolated from Streptomyces hygroscopicus consisting of a 29-membered ring containing 4 trans double bonds, three of which are conjugated. It is an antibiotic, immunosupressive and antineoplastic agent.

Sirolimus: A macrolide compound obtained from Streptomyces hygroscopicus that acts by selectively blocking the transcriptional activation of cytokines thereby inhibiting cytokine production. It is bioactive only when bound to IMMUNOPHILINS. Sirolimus is a potent immunosuppressant and possesses both antifungal and antineoplastic properties.
antibiotic antifungal drug;
cyclic acetal;
cyclic ketone;
ether;
macrolide lactam;
organic heterotricyclic compound;
secondary alcohol
antibacterial drug;
anticoronaviral agent;
antineoplastic agent;
bacterial metabolite;
geroprotector;
immunosuppressive agent;
mTOR inhibitor
lg 100567ALRT 1550: ALRT1550 is (2E,4E,6E)-isomer; LG100567 is (2E,4E,6Z)-isomer; structure given in first source
ophiocordinazepinostatin: isolated from Fusarium merismoides; structure in first source; RN assigned by CAS - 63590-19-2 (ophiocordin; azepinostatin is not the same as ophiocordin)
alvocidibalvocidib : A synthetic dihydroxyflavone that is 5,7-dihydroxyflavone which is substituted by a 3-hydroxy-1-methylpiperidin-4-yl group at position 8 and by a chlorine at the 2' position (the (-)-3S,4R stereoisomer). A cyclin-dependent kinase 9 (CDK9) inhibitor, it has been studied for the treatment of acute myeloid leukaemia, arthritis and atherosclerotic plaque formation.

alvocidib: structure given in first source
dihydroxyflavone;
hydroxypiperidine;
monochlorobenzenes;
tertiary amino compound
antineoplastic agent;
antirheumatic drug;
apoptosis inducer;
EC 2.7.11.22 (cyclin-dependent kinase) inhibitor
fenretinide4-hydroxyphenyl retinamide : A retinoid obtained by formal condensation of the carboxy group of all-trans retinoic acid and the anilino group of 4-hydroxyaniline. Synthetic retinoid agonist. Antiproliferative, antioxidant and anticancer agent with a long half-life in vivo. Apoptotic effects appear to be mediated by a mechanism distinct from that of 'classical' retinoids.

Fenretinide: A synthetic retinoid that is used orally as a chemopreventive against prostate cancer and in women at risk of developing contralateral breast cancer. It is also effective as an antineoplastic agent.
monocarboxylic acid amide;
retinoid
antineoplastic agent;
antioxidant
calcipotrienecyclopropanes;
hydroxy seco-steroid;
seco-cholestane;
secondary alcohol;
triol
antipsoriatic;
drug allergen
su 5402SU 5402: structure given in first source

SU5402 : An oxindole that is 3-methyleneoxindole in which one of the hydrogens of the methylene group is substituted by a 3-(2-carboxyethyl)-4-methyl-1H-pyrrol-2-yl group. It is an ATP-competitive inhibitor of the tyrosine kinase activity of fibroblast growth factor receptor 1.
su 9516
4-(2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-1-propenyl)benzoic acid4-(2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-1-propenyl)benzoic acid: RN refers to (E)-isomer; structure given in first source

arotinoid acid : A retinoid that consists of benzoic acid substituted at position 4 by a 2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl group. It is a synthetic retinoid that acts as a selective agonist for the retinoic acid receptors (RAR).
benzoic acids;
naphthalenes;
retinoid
antineoplastic agent;
retinoic acid receptor agonist;
teratogenic agent
desoximetasonedesoximetasone : Dexamethasone in which the hydroxy group at the 17alpha position is substituted by hydrogen. A synthetic corticosteroid with glucocorticoid activity, it is used as an anti-inflammatory and anti-pruritic in the treatment of various skin disorders, including skin allergies and psoriasis.

Desoximetasone: A topical anti-inflammatory glucocorticoid used in DERMATOSES, skin allergies, PSORIASIS, etc.
11beta-hydroxy steroid;
20-oxo steroid;
21-hydroxy steroid;
3-oxo-Delta(1),Delta(4)-steroid;
fluorinated steroid;
glucocorticoid;
primary alpha-hydroxy ketone
anti-inflammatory drug;
antipruritic drug
pd 180970PD 180970: inhibits p210(Bcr-Abl) tyrosine kinase; structure in first source
benzyloxycarbonyl-phe-ala-fluormethylketonecathepsin B inhibitor : A cysteine protease inhibitor which inhibits cathepsin B (EC 3.4.22.1).
15-deoxy-delta(12,14)-prostaglandin j215-deoxy-Delta(12,14)-prostaglandin J2 : A prostaglandin J derivative comprising prostaglandin J2 lacking the 15-hydroxy group and having C=C double bonds at the 12- and 14-positions.

15-deoxy-delta(12,14)-prostaglandin J2: 15-deoxy-PGJ2 is also available; check for double bonds (indicated by delta) at 12 and 14 positions
prostaglandins Jelectrophilic reagent;
insulin-sensitizing drug;
metabolite
cgp 77675CGP 77675: belongs to class of substituted 5,7-diphenyl-pyrrolo(2,3-d)pyrimidines; structure in first source
pd 166285
rimexolone20-oxo steroid
kn 62KN 62: inhibitor of Ca/calmodulin-dependent protein kinase IIpiperazines
su 6656SU 6656: a c-Src kinase inhibitor; used to probe growth signaling; structure in first source

SU6656 : A member of the class of oxindoles that is 3-methyleneoxindole in which the hydrogeh at position 5 has been replaced by a dimethylaminosulfonyl group and in which one of the hydrogens of the methylene group has been replaced by a 4,5,6,7-tetrahydro-indol-2-yl group. It is a specific inhibitor of Src family kinase.
cannabigerolcannabigerol : A member of the class of resorcinols that is resorcinol which is substituted by a (2E)-3,7-dimethylocta-2,6-dien-1-yl group at position 2 and by a pentyl group at position 5. It is a natural product found in Cannabis sativa and Helichrysum species.

cannabigerol: RN given refers to (E)-isomer; structure given in first source
phytocannabinoid;
resorcinols
anti-inflammatory agent;
antibacterial agent;
antioxidant;
appetite enhancer;
cannabinoid receptor agonist;
neuroprotective agent;
plant metabolite
andrographolidecarbobicyclic compound;
gamma-lactone;
labdane diterpenoid;
primary alcohol;
secondary alcohol
anti-HIV agent;
anti-inflammatory drug;
antineoplastic agent;
metabolite
1-(4-(6-bromobenzo(1,3)dioxol-5-yl)-3a,4,5,9b-tetrahydro-3h-cyclopenta(c)quinolin-8-yl)ethanone1-(4-(6-bromobenzo(1,3)dioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta(c)quinolin-8-yl)ethanone: G-1 was able to induce both c-fos expression and proliferation in the ERalpha-negative/GPR30-positive SKBR3 breast cancer cells, the requirement for ERalpha expression in GPR30/EGFR signaling may depend on the specific cellular context of different tumor typesagonist
granulatimidegranulatimide: minor alkaloids of the Brazilian ascidian Didemnum; structure in first source
fexaraminefexaramine: structure in first sourcebiphenyls
arcyriaflavin aarcyriaflavin A: from marine ascidian, Eudistoma sp.; structure given in first sourceindolocarbazole
pd 089828PD 089828: structure in first source
pd 166866PD 166866: structure in first source

PD-166866 : A member of the class of pyridopyrimidines that is pyrido[2,3-d]pyrimidine substituted by an amino group at position 2, 3,5-dimethoxyphenyl group at position 6, and by a (tert-butylcarbamoyl)nitrilo group at position 7. It is a selective ATP competitive inhibitor of the human fibroblast growth factor-1 receptor (FGFR1) tyrosine kinase with an IC50 of 52.4 nM.
biaryl;
dimethoxybenzene;
primary arylamine;
pyridopyrimidine;
ureas
angiogenesis inhibitor;
antineoplastic agent;
apoptosis inducer;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor
pd 161570PD 161570: structure in first source
pd-173952
ag-490catechols;
enamide;
monocarboxylic acid amide;
nitrile;
secondary carboxamide
anti-inflammatory agent;
antioxidant;
apoptosis inducer;
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor;
geroprotector;
STAT3 inhibitor
bosutinib4-((2,4-dichloro-5-methoxyphenyl)amino)-6-methoxy-7-(3-(4-methyl-1-piperazinyl)propoxy)-3-quinolinecarbonitrile: a Src kinase inhibitor; structure in first sourceaminoquinoline;
aromatic ether;
dichlorobenzene;
N-methylpiperazine;
nitrile;
tertiary amino compound
antineoplastic agent;
tyrosine kinase inhibitor
cb676475CB676475: structure in first sourcequinazolines
semaxinibsemaxanib : An oxindole that is 3-methyleneoxindole in which one of the hydrogens of the methylene group is replaced by a 3,5-dimethylpyrrol-2-yl group.olefinic compound;
oxindoles;
pyrroles
angiogenesis modulating agent;
antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor;
vascular endothelial growth factor receptor antagonist
orantiniborantinib : An oxindole that is 3-methyleneoxindole in which one of the hydrogens of the methylene group is substituted by a 2-(2-carboxyethyl)-3,5-dimethylpyrrol-3-yl group. It is an ATP-competitive inhibitor of the tyrosine kinase activity of fibroblast growth factor receptor 1.

orantinib: an antiangiogenic agent
su 11248monocarboxylic acid amide;
pyrroles
angiogenesis inhibitor;
antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor;
immunomodulator;
neuroprotective agent;
vascular endothelial growth factor receptor antagonist
n,n'-dimethyl-n,n'-bis(mercaptoacetyl)hydrazineN,N'-dimethyl-N,N'-bis(mercaptoacetyl)hydrazine: used to reduce disulfide bonds; structure in first source
6-(4-methoxyphenyl)-3-(3-thiophenyl)pyrazolo[1,5-a]pyrimidinepyrimidines
m475271AZM475271: a Src family kinase inhibitor
palbociclibaminopyridine;
aromatic ketone;
cyclopentanes;
piperidines;
pyridopyrimidine;
secondary amino compound;
tertiary amino compound
antineoplastic agent;
EC 2.7.11.22 (cyclin-dependent kinase) inhibitor
d-64406D-64406: structure in first sourceindolyl carboxylic acid
jnj-7706621sulfonamide
nifuroxazidenifuroxazide: structurebenzoic acids
7-hydroxycoumarin-4-acetic acid7-hydroxycoumarin-4-acetic acid: pH-indicator dye; structure in first source
fosbretabulinstilbenoid
sulindac sulfidesulindac sulfide : An aryl sulfide that is a metabolite of sulindac. A non-steroidal anti-inflammatory drug, which also has anticancer activity.

sulindac sulfide: sulfated analog of indomethacin & inhibitor of prostaglandin synthesis in vitro; RN given refers to cpd without isomeric designation; structure given in first source
aryl sulfide;
monocarboxylic acid;
organofluorine compound
antineoplastic agent;
apoptosis inducer;
non-steroidal anti-inflammatory drug
(6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid(6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid : A dihydroxy monocarboxylic acid that is N-isopropylindole which is substituted at position 3 by a p-fluorophenyl group and at position 2 by a 6-carboxy-3,5-dihydroxyhex-1-en-1-yl group. It has four possible diastereoisomers.dihydroxy monocarboxylic acid;
indoles;
organofluorine compound
2-amino-6-chloropurine6-chloroguanine : An organochlorine compound that is 7H-purin-2-amine substituted by a chloro group at position 6.

6-chloroguanine: an antimalarial that inhibits hypoxanthine-guanine-xanthine phosphoribosyltransferase; structure in first source
2-aminopurines;
organochlorine compound
nitrofurazonenitrofurazone : A semicarbazone resulting from the formal condensation of semicarbazide with 5-nitrofuraldehyde. A broad spectrum antibacterial drug, although with little activity against Pseudomonas species, it is used as a local application for burns, ulcers, wounds and skin infections.

Nitrofurazone: A topical anti-infective agent effective against gram-negative and gram-positive bacteria. It is used for superficial WOUNDS AND INJURIES and skin infections. Nitrofurazone has also been administered orally in the treatment of TRYPANOSOMIASIS.
indinavir sulfateazaheterocycle sulfate salt
2-tert-butyl-9-fluoro-3,6-dihydro-7h-benz(h)imidazo(4,5-f)isoquinoline-7-one2-tert-butyl-9-fluoro-1,6-dihydrobenzo[h]imidazo[4,5-f]isoquinolin-7-one : An organic heterotetracyclic compound that is 1,6-dihydrobenzo[h]imidazo[4,5-f]isoquinolin-7-one bearing additional tert-butyl and fluoro substituents at positions 2 and 9 respectively.

2-tert-butyl-9-fluoro-3,6-dihydro-7H-benz(h)imidazo(4,5-f)isoquinoline-7-one: a janus-activated kinase inhibitor
organic heterotetracyclic compound;
organofluorine compound
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor
vx680N-arylpiperazine
methylbenzethonium chloridealkylbenzene
gw-5074
ma-1tipiracil : A member of the class of pyrimidones that is uracil substituted by chloro and (2-iminopyrrolidin-1-yl)methyl groups at positions 5 and 6 respectively. Used (as the hydrochloride salt) in combination with trifluridine, a nucleoside metabolic inhibitor, for treatment of advanced/relapsed unresectable colorectal cancer.

tipiracil: inhibits thymidine phosphorylase
carboxamidine;
organochlorine compound;
pyrimidone;
pyrrolidines
antineoplastic agent;
EC 2.4.2.4 (thymidine phosphorylase) inhibitor
agn 191659AGN 191659: a retinoid x receptor pan-agonist; structure in first source
maxacalcitolmaxacalcitol: structure given in first sourceorganic molecular entity
2-((4-pyridyl)methyl)amino-n-(3-(trifluoromethyl)phenyl)benzamide2-((4-pyridyl)methyl)amino-N-(3-(trifluoromethyl)phenyl)benzamide: an antiangiogenic VEGF receptor kinase inhibitor with antineoplastic activity; structure in first source
psammaplin apsammaplin A: isolated from marine sponges Poecillastra and Jaspis; structure in second source
d 4476imidazoles
GSK3-XIIIGSK3-XIII : A member of the class of aromatic amines that is ammonia with two of the hydrogens replaced by 5-methylpyrazol-3-yl and 2-phenylquinazolin-4-yl groups.aromatic amine;
pyrazoles;
quinazolines;
secondary amino compound
EC 2.7.11.26 (tau-protein kinase) inhibitor
cyc 1164-methyl-5-(2-(4-morpholinophenylamino)pyrimidin-4-yl)thiazol-2-amine: an aurora kinase inhibitor; structure in first source
lasalocid sodiumlasalocid sodium : The sodium salt of lasalocid. It is a veterinary ionophore antibiotic used for prevention and treatment of coccidiosis in poultry.benzoates;
organic sodium salt
coccidiostat;
ionophore
ascofuranoneascofuranone : A dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde which is substituted by a (2E,6E)-7-[(2S)-5,5-dimethyl-4-oxotetrahydrofuran-2-yl]-3-methylocta-2,6-dien-1-yl group at position 3, chlorine at position 5, and a methyl group at position 6. A meroterpenoid produced by the soil fungus, Acremonium sclerotigenum. It is a promising drug candidate against the tropical disease, African trypanosomiasis.

ascofuranone: structure
dihydroxybenzaldehyde;
meroterpenoid;
monochlorobenzenes;
olefinic compound;
resorcinols;
sesquiterpenoid;
tetrahydrofuranone
angiogenesis inhibitor;
antilipemic drug;
antineoplastic agent;
antiprotozoal drug;
fungal metabolite
rifaximinacetate ester;
cyclic ketal;
lactam;
macrocycle;
organic heterohexacyclic compound;
rifamycins;
semisynthetic derivative
antimicrobial agent;
gastrointestinal drug;
orphan drug
piericidin apiericidin A : A member of the class of monohydroxypyridines that acts as an irreversible mitochondrial Complex I inhibitor that strongly associates with ubiquinone binding sites in both mitochondrial and bacterial forms of NADH:ubiquinone oxidoreductase

piericidin A: pyridine-substituted fatty alcohol antibiotic; minor descriptor (75-85); on-line & Index Medicus search ANTIBIOTICS (75-85); RN given refers to (S-(R*,R*-(all-E)))-isomer
aromatic ether;
methylpyridines;
monohydroxypyridine;
secondary allylic alcohol
antimicrobial agent;
bacterial metabolite;
EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor;
mitochondrial respiratory-chain inhibitor
agn 191701AGN 191701: retinoid X receptors agonist; RN refers to (E)-isomer; structure given in first source
4-o-carboxymethylascochlorin4-O-carboxymethylascochlorin: RN given refers to (1R-(1alpha(2E,4E),2beta,6beta))-isomer
pregna-4,17-diene-3,16-dionepregna-4,17-diene-3,16-dione: steroid from guggulu extract; RN & N1 from C1 Form index; RN given refers to cpd without isomeric designation; structure in first source; antagonist of farnesoid X receptor3-hydroxy steroidandrogen
5-(1-propenyl)-2'-deoxyuridine5-(1-propenyl)-2'-deoxyuridine: has anti-herpes activity; structure in first source
caftaric acidhydroxycinnamic acid
amorphastilbolamorphastilbol: dual PPARalpha/gamma agonist from Amorpha species
valerenic acidvalerenic acid : A monocarboxylic acid that is 2-methylprop-2-enoic acid which is substituted at position 3 by a 3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl group. A bicyclic sesquiterpenoid constituent of the essential oil of the Valerian plant.

valerenic acid: a saturated oplopanone type indene from Valeriana officinalis
carbobicyclic compound;
monocarboxylic acid;
sesquiterpenoid
GABA modulator;
plant metabolite;
sedative;
volatile oil component
agn 190121
4-o-methylascochlorin4-O-methylascochlorin: causes unusual concentration of urine & prevents polydipsia in DOCA hypertensive rats; structure given in first source
everolimuscyclic acetal;
cyclic ketone;
ether;
macrolide lactam;
primary alcohol;
secondary alcohol
anticoronaviral agent;
antineoplastic agent;
geroprotector;
immunosuppressive agent;
mTOR inhibitor
lg100754LG 100754: retinoic acid receptors antagonist & agonist; a mixed function retinoid whose activity is dimer-selective; structure given in first source
perflubrondemethylxanthohumol: an apoptosis-inducing agent from hops; structure in first source

desmethylxanthohumol : A member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2', 4', and 6' and a 3-methylbut-2-en-1-yl group at position 3'.
2-acyl-4-prenylphloroglucinol;
chalcones
plant metabolite
ekb 569EKB 569: an EGF receptor kinase inhibitoraminoquinoline;
monocarboxylic acid amide;
monochlorobenzenes;
nitrile
protein kinase inhibitor
pregna-4,17-diene-3,16-dione, (17z)-isomer
axitinibaryl sulfide;
benzamides;
indazoles;
pyridines
antineoplastic agent;
tyrosine kinase inhibitor;
vascular endothelial growth factor receptor antagonist
hylin
manzamine amanzamine A : An alkaloid of the class of beta-carbolines isolated from Haliclona and Acanthostrongylophora. It exhibits inhibitory activity against Glycogen Synthase Kinase-3 (EC 2.7.11.26).

manzamine A: RN given refers to (1R-(1R*,9Z,13S*,13aR*,20aR*,21aR*)-isomer; RN for cpd without isomeric designation not avail 12/92
alkaloid;
beta-carbolines;
isoquinolines
animal metabolite;
anti-HSV-1 agent;
antimalarial;
antineoplastic agent;
EC 2.7.11.26 (tau-protein kinase) inhibitor;
marine metabolite
gw 1929GW 1929: activates peroxisome proliferator-activated receptor-gamma; structure in first sourcebenzophenones
1-azakenpaullone1-azakenpaullone : An organic heterotetracyclic compound that is 7,12-dihydropyrido[3',2':2,3]azepino[4,5-b]indole substituted at positions 6 and 9 by oxo and bromo groups respectively.lactam;
organic heterotetracyclic compound;
organobromine compound;
organonitrogen heterocyclic compound
EC 2.7.11.26 (tau-protein kinase) inhibitor;
Wnt signalling activator
2-[(3-iodophenyl)methylthio]-5-pyridin-4-yl-1,3,4-oxadiazolearyl sulfide
a 419259
gdp 366GDP 366: an antineoplastic agent; structure in first source
b 43RK-24466 : A member of the class of pyrrolopyrimidines that is 7H-pyrrolo[2,3-d]pyrimidine substituted by amino, 4-phenoxyphenyl, and cyclopentyl groups at positions 4, 5 and 7, respectively. It is a potent inhibitor of Lck that inhibits Lck (64-509) and LckCD isoforms (IC50 of less than 1 and 2 nM, respectively).aromatic amine;
aromatic ether;
cyclopentanes;
primary amino compound;
pyrrolopyrimidine
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor;
geroprotector
gw2974GW2974: quinazoline derivative, which is able to block the activation of both the EGFR and erbB2pyridopyrimidine
l-1650414-(3-(2-propyl-3-hydroxy-4-acetyl)phenoxy)propyloxyphenoxy acetic acid: a PPAR-delta agonist has regulatory effects on a variety of adipokines, and these effects might explain some of their metabolic function.aromatic ketone
am 404anilide
lactacystinlactam;
S-substituted L-cysteine
cgp 533534,5-bis(4-fluoroanilino)phthalimide: structure in first sourcephthalimides
17-n,n-diethylcarbamoyl-4-methyl-4-azaandrostane-3-one17-N,N-diethylcarbamoyl-4-methyl-4-azaandrostane-3-one: inhibitor of testosterone 5-alpha reductase, receptor binding & nuclear uptake of androgens in the prostate
temsirolimusmacrolide lactam
dutasteridedutasteride : An aza-steroid that is inasteride in which the tert-butyl group is replaced by a 2,5-bis(trifluoromethyl)phenyl group. A synthetic 4-azasteroid, dutasteride is a selective inhibitor of both the type 1 and type 2 isoforms of steroid 5alpha-reductase, an intracellular enzyme that converts testosterone to 5alpha-dihydrotestosterone. Dutasteride is used for the treatment of symptomatic benign prostatic hyperplasia in men with an enlarged prostate gland.

Dutasteride: A 5-ALPHA-REDUCTASE INHIBITOR that is reported to inhibit both type-1 and type2 isoforms of the enzyme and is used to treat BENIGN PROSTATIC HYPERPLASIA.
(trifluoromethyl)benzenes;
aza-steroid;
delta-lactam
antihyperplasia drug;
EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor
pd 1843522-(2-chloro-4-iodophenylamino)-N-cyclopropylmethoxy-3,4-difluorobenzamide: inhibits MAP kinase kinase; structure in first sourceaminobenzoic acid
lu 208075ambrisentan: an ET(A) receptor antagonist and antihypertensive agent; studied for use in pulmonary arterial hypertensiondiarylmethane
pep0053-ingenyl angelate: protein kinase C agonist and antineoplastic; structure in first source
on 01910N-[2-methoxy-5-({[2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine : A glycine derivative that is glycine in which one of the hydrogens of the amino group is substituted by a 2-methoxy-5-({[2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl group.

ON 01910: a Plk1 inhibitor with antineoplastic activity; structure in first source

rigosertib : An N-[2-methoxy-5-({[2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine in which the double bond has E-configuration. It is a non-ATP-competitive inhibitor of PLK1 with an IC50 of 9 nM and exhibits anti-cancer properties.
N-[2-methoxy-5-({[2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycineantineoplastic agent;
apoptosis inducer;
EC 2.7.11.21 (polo kinase) inhibitor;
microtubule-destabilising agent
corosolic acidtriterpenoidmetabolite
alpha-glutamyltryptophanTrp-Glu : A dipeptide formed from L-tryptophan and L-glutamic acid residues.dipeptidemetabolite
loalithocholic acid acetate: structure in first source
calcitroic acidcalcitroic acid : A hydroxycalciol that is calcidiol in which the pro-S hydrogen of calcidiol is replaced by a hydroxy group and the C-23/C-27 unit is replaced by a carboxy group.

calcitroic acid: structure
hydroxycalciol
tei 9647TEI 9647: a 1alpha,25-dihydroxyvitamin D3 antagonist; TEI-9647 is the (23S)-isomer, and TEI-9648 is the (23R)-isomer; structure in first sourcevitamin D
a 770041aromatic amide
tws 119pyrroles
krn 633N-(2-chloro-4-((6,7-dimethoxy-4-quinazolinyl)oxy)phenyl)-N'-propylurea: a VEGF receptor-2 tyrosine kinase inhibitor; structure in first source
((3z)-n-(3-chlorophenyl)-3-((3,5-dimethyl-4-((4-methylpiperazin-1-yl)carbonyl)-1h-pyrrol-2-yl)methylene)-n-methyl-2-oxo-2,3-dihydro-1h-indole-5-sulfonamide)sulfonamide
c 1368
dexlansoprazoleDexlansoprazole: The R-isomer of lansoprazole that is used to treat severe GASTROESOPHAGEAL REFLUX DISEASE.benzimidazoles;
sulfoxide
6-(4-chlorophenyl)imidazo(2,1-b)(1,3)thiazole-5-carbaldehyde o-(3,4-dichlorobenzyl)oxime6-(4-chlorophenyl)imidazo(2,1-b)(1,3)thiazole-5-carbaldehyde O-(3,4-dichlorobenzyl)oxime: a constitutive androstane receptor agonist; structure in first source
clasto-lactacystin beta-lactoneclasto-lactacystin beta-lactone: active metabolite of lactacystin; inhibits 20 S proteasome; structure in first source
jnj 10198409
pri-2205
gw 501516GW 501516 : An aromatic ether that is phenoxyacetic acid in which the phenyl group is substituted at position 2 by a methyl group and at position 4 by a (1,3-thiazol-5-ylmethyl)sulfanediyl group, and in which the 1,3-thiazolyl group is substituted at positions 2 and 4 by p-trifluoromethylphenyl and methyl groups, respectively.

GW 501516: a selective PPARdelta agonist; structure in first source
1,3-thiazoles;
aromatic ether;
aryl sulfide;
monocarboxylic acid;
organofluorine compound
carcinogenic agent;
PPARbeta/delta agonist
av 412
zk 168281ZK 168281: structure in first sourcevitamin D
telatinib
edotecarin
y-39983Y-39983: SNJ-1656 is an ophthalmic solution of Y-39983; ROCK (rho kinase) inhibitor, promotes regeneration of crushed axons of retinal ganglion cells; structure in first sourcepyrrolopyridine
cp 5476323-(4-bromo-2,6-difluorobenzyloxy)-5-(3-(4-pyrrolidin-1-ylbutyl)ureido)isothiazole-4-carboxylic acid amide: inhibits vascular endothelial growth factor receptor-2 tyrosine kinase; structure in first source
bms3455414(2'-aminoethyl)amino-1,8-dimethylimidazo(1,2-a)quinoxaline: structure in first sourcequinoxaline derivative
6-methylsulfinylhexyl isothiocyanate6-(Methylsulfinyl)hexyl isothiocyanate: showed a dose-dependent inhibition of LPS-induced nitric oxide (NO), iNOS mRNA and protein.sulfoxide
acanthoic acidacanthoic acid: from root bark of Acanthopanax koreanum; structure given in first source
n-(5-adamantane-1-yl-methoxy-pentyl)deoxynojirimycin
lenvatiniblenvatinib : A member of the class of quinolines that is the carboxamide of 4-{3-chloro-4-[(cyclopropylcarbamoyl)amino]phenoxy}-7-methoxyquinoline-6-carboxylic acid. A multi-kinase inhibitor and orphan drug used (as its mesylate salt) for the treatment of various types of thyroid cancer that do not respond to radioiodine.aromatic amide;
aromatic ether;
cyclopropanes;
monocarboxylic acid amide;
monochlorobenzenes;
phenylureas;
quinolines
antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor;
fibroblast growth factor receptor antagonist;
orphan drug;
vascular endothelial growth factor receptor antagonist
gw843682x(trifluoromethyl)benzenes
pd 0325901mirdametinib: has antineoplastic activity; appears to be a MEK inhibitor

PD 0325901 : A hydroxamic acid ester that is benzhydroxamic acid (N-hydroxybenzamide) in which the hydroxamic acid group has been converted to the corresponding 2,3-dihydroxypropyl ester and in which the benzene ring has been substituted at position 2 by a (2-fluoro-4-iodophenyl)amino group and at positions 3 and 4 by fluorines (the R enantiomer).
difluorobenzene;
hydroxamic acid ester;
monofluorobenzenes;
organoiodine compound;
propane-1,2-diols;
secondary amino compound
antineoplastic agent;
EC 2.7.12.2 (mitogen-activated protein kinase kinase) inhibitor
tzd 18
midostaurinmidostaurin : An organic heterooctacyclic compound that is the N-benzoyl derivative of staurosporine.benzamides;
gamma-lactam;
indolocarbazole;
organic heterooctacyclic compound
antineoplastic agent;
EC 2.7.11.13 (protein kinase C) inhibitor
efatutazoneefatutazone: a high-affinity PPARgamma agonist with antineoplastic activity
lg 1506
px-866PX-866 : An organic heterotetracyclic compound that is obtained from wortmanin via aminolysis of its furan ring by diallyl amine.

PX-866: inhibitor of phosphoinositide-3-kinase signaling with antitumor activity; structure in first source
acetate ester;
delta-lactone;
organic heterotetracyclic compound;
tertiary amino compound
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor
gentamicin sulfate
gc 1 compoundGC 1 compound: structure in first sourcediarylmethane
nrx 194204IRX4204: retinoid X receptor (RXR) agonist; structure in first source
agn 194204AGN 194204: a retinoid X receptor ligand; structure in first source
kb 141KB 141: an anticholesteremic agent; structure in first source
ripasudilisoquinolines
fr 1480835Z-7-oxozeaenol : A macrolide that is the 7-oxo derivative of zeaenol (the 5Z stereoisomer). Isolated from Fungi, it exhibits cytotoxic, antibacterial and inhibitory activity against NF-kappaB.aromatic ether;
macrolide;
phenols;
secondary alcohol;
secondary alpha-hydroxy ketone
antibacterial agent;
antineoplastic agent;
metabolite;
NF-kappaB inhibitor
adaroteneadarotene: structure in first source
gft505
osi 930OSI 930: inhibits both receptor tyrosine kinase Kit and kinase insert domain receptor; structure in first sourcearomatic amide
3-(2,4-dichlorobenzyl)-2-methyl-n-(pentylsulfonyl)-3 h-benzimidazole-5-carboxamide3-(2,4-dichlorobenzyl)-2-methyl-N-(pentylsulfonyl)-3 H-benzimidazole-5-carboxamide: a benzimidazole derivative
ki 20227
gw 9578GW 9578: a peroxisome proliferator-activated receptor alpha agonist; structure in first source
gw 7845GW 7845: ligand of the peroxisome proliferator-activated receptor-gamma; structure in first source
scio-469SCIO-469: a small-molecule p38 mitogen-activated protein (MAP) kinase inhibitor for potential oral therapy for inflammatory disorders; in phase lib clinical trials for rheumatoid arthritis 4/2004

talmapimod : An indolecarboxamide obtained by formal condensation of the carboxy group of 6-chloro-3-[(dimethylamino)(oxo)acetyl]-1-methylindole-5-carboxylic acid with the secondary amino group of (2S,5R)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine. It is a potent inhibitor of MAPK and exhibits anti-cancer properties.
aromatic amide;
aromatic ketone;
chloroindole;
dicarboxylic acid diamide;
indolecarboxamide;
monofluorobenzenes;
N-acylpiperazine;
N-alkylpiperazine
antineoplastic agent;
apoptosis inducer;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor
kb 130015KB 130015: structure in first source
proanthocyanidin a1procyanidin A1: from aqueous extract of peanut skin; structure in first sourceflavonoid oligomer
cp 7247142-methoxy-N-(3-(4-((3-methyl-4-((6-methyl-3-pyridinyl)oxy)phenyl)amino)-6-quinazolinyl)-2-propenyl)acetamide: CP-724714 is the ((2E)-isomer, 1:1.5 succinate); structure in first source2-methoxy-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-quinazolinyl]prop-2-enyl]acetamideantineoplastic agent;
apoptosis inducer;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor;
hepatotoxic agent
cgs 23425CGS 23425: structure given in first source
bms453BMS 189453: structure in first source

BMS-453 : A member of the class of dihydronaphthalenes that is 1,2-dihydronaphthalene which is substituted at positions 1, 1, 4, and 6 by methyl, methyl, phenyl, and 2-(p-carboxyphenyl)vinyl groups, respectively (the E isomer). It is a potent retinoic acid receptor gamma (RARbeta) agonist that acts as an antagonist against RARalpha and RARgamma.
benzoic acids;
dihydronaphthalenes;
stilbenoid
retinoic acid receptor alpha antagonist;
retinoic acid receptor beta agonist;
retinoic acid receptor gamma antagonist;
teratogenic agent
pi103PI103: pyridofuropyrimidine antineoplastic; a potent inhibitor of class I phosphatidylinositide 3-kinases (PI3K); structure in first sorucearomatic amine;
morpholines;
organic heterotricyclic compound;
phenols;
tertiary amino compound
antineoplastic agent;
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor;
mTOR inhibitor
3,5-bis(2-fluorobenzylidene)piperidin-4-one3,5-bis(2-fluorobenzylidene)piperidin-4-one: an antineoplastic agent; structure in first source
naveglitazarnaveglitazar: LY-519818 is the (alpha-S)-isomer; an antidiabetic agent; structure in first sourcearomatic ether
hmn-214(E)-4-(2-(2-(N-acetyl-N-(4-methoxybenzenesulfonyl)amino)stilbazole)) 1-oxide: an antineoplastic agent; structure in first source
hx 630HX 630: a retinoid X receptor ligand that functions as both an RAR synergist and peroxisome proliferator-activated receptor gamma synergist; structure in first source
ly 465608LY 465608: a nonthiazolidinedione agonist of both PPAR-alpha and PPAR-gamma of Ligand Pharm. and Eli Lilly
ct52923CT52923: structure in first source
l 796449L 796449: a peroxisomal proliferator-activated receptor-gamma agonist; structure in first source
gw 4064stilbenoid
5-chloro-6-(1-(2-iminopyrrolidinyl) methyl)uracil hydrochloridetipiracil hydrochloride : A hydrochloride obtained by combining tipiracil with one equivalent of hydrochloric acid. Used in combination with trifluridine, a nucleoside metabolic inhibitor, for treatment of advanced/relapsed unresectable colorectal cancer.hydrochloride;
iminium salt
antineoplastic agent;
EC 2.4.2.4 (thymidine phosphorylase) inhibitor
2-((aminocarbonyl)amino)-5-(4-fluorophenyl)-3-thiophenecarboxamide2-((aminocarbonyl)amino)-5-(4-fluorophenyl)-3-thiophenecarboxamide: an IKK-2 kinase inhibitor; structure in first sourcearomatic amide;
thiophenes
uab 30
bms 204493BMS-493 : A member of the class of dihydronaphthalenes that is 1,2-dihydronaphthalene which is substituted at positions 1, 1, 4, and 6 by methyl, methyl, phenylethynyl, and 2-(p-carboxyphenyl)vinyl groups, respectively (the E isomer).acetylenic compound;
benzoic acids;
dihydronaphthalenes;
stilbenoid
retinoic acid receptor antagonist
tivozanibN-(2-chloro-4-((6,7-dimethoxy-4-quinolyl)oxy)phenyl)-N'-(5-methyl-3-isoxazolyl)urea: KNR-951 is the HCl, monohydrate salt; an antineoplastic agent; structure in first sourcearomatic ether
hki 272nitrile;
quinolines
antineoplastic agent;
tyrosine kinase inhibitor
3,9-bis((ethylthio)methyl)-k-252a3,9-bis((ethylthio)methyl)-K-252a: RN given for (9S-(9alpha,10beta,12alpha))-isomer; mixed lineage kinase inhibitor, neuroprotective agent, and neurotrophic agent derived from K-252a; structure in first source
sorbitan monooleatefatty acid ester
tofacitinibtofacitinib : A pyrrolopyrimidine that is pyrrolo[2,3-d]pyrimidine substituted at position 4 by an N-methyl,N-(1-cyanoacetyl-4-methylpiperidin-3-yl)amino moiety. Used as its citrate salt to treat moderately to severely active rheumatoid arthritis.N-acylpiperidine;
nitrile;
pyrrolopyrimidine;
tertiary amino compound
antirheumatic drug;
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor
n-(6-chloro-7-methoxy-9h-beta-carbolin-8-yl)-2-methylnicotinamide
hypothemycinhypothemycin : A macrolide that is isolated from the cultured broth of Hypomyces subiculosus and shows antifungal activity and inhibits the growth of some human cancer cells.

hypothemycin: a resorcylic acid lactone antibiotic; antifungal metabolite from Hypomyces trichothecoides
aromatic ether;
diol;
enone;
epoxide;
macrolide;
phenols;
polyketide;
secondary alpha-hydroxy ketone
antifungal agent;
antineoplastic agent;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor;
fungal metabolite
rucaparibAG14447: Poly(ADP-ribose) polymerase inhibitor; structure in first sourceazepinoindole;
caprolactams;
organofluorine compound;
secondary amino compound
antineoplastic agent;
EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor
3,5-dibromo-4-(4-hydroxy-3-isopropylphenoxy)phenylacetic acid3,5-dibromo-4-(4-hydroxy-3-isopropylphenoxy)phenylacetic acid: a thyroid receptor beta1 agonist; structure in first source
cediranibaromatic ether
gw0742GW 610742: structure in first sourcemonocarboxylic acid
ap23464AP23464: a potent adenosine 5'-triphosphate (ATP)-based inhibitor of Src and Abl kinases
3-chloro-4-(3-(7-propyl-3-trifluoromethyl-6-benzisoxazolyl)propylthio)phenylacetic acid
zk159222ZK159222: a 25-carboxylic ester analog of 1alpha-25-dihydroxyvitamin D3; structure in first sourcevitamin D
ns-220
ps1145PS1145: IkappaB kinase inhibitor; structure in first sourcebeta-carbolines
bm 131246
chir 99021CHIR 99021 : A member of the class of aminopyrimidines that is 2-aminopyrimidine substituted at positions N2, 5 and 6 by (5-cyanopyridin-2-yl)ethyl, 4-methylimidazol-2-yl and 2,4-dichlorophenyl groups respectively.

Chir 99021: structure in first source
aminopyridine;
aminopyrimidine;
cyanopyridine;
diamine;
dichlorobenzene;
imidazoles;
secondary amino compound
EC 2.7.11.26 (tau-protein kinase) inhibitor
gw 5907352-methyl-2-(4-(((4-methyl-2-(4-trifluoromethylphenyl)-thiazol-5-ylcarbonyl)amino)methyl)phenoxy)propionic acid: an HDLc raising agent; structure in first source
tirotundintirotundin: structure in first source
sr 11302SR 11302: structure given in first source

SR11302 : A retinoid that is all-trans-retinoic acid in which the methyl group at position 9 is replaced by a 4-methylphenyl group. It is an inhibitor of activator protein-1 which exhibits antitumour effects in vivo.
alpha,beta-unsaturated monocarboxylic acid;
retinoid;
toluenes
antineoplastic agent;
AP-1 antagonist
way-362450indoles
ly2090314LY-2090314 : A member of the class of diazepinoindoles that is 1,2,3,4-tetrahydro[1,4]diazepino[6,7,1-hi]indole substituted by piperidin-1-ylcarbonyl, 4-(imidazo[1,2-a]pyridin-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl and fluoro groups at position 2, 7 and 9, respectively. It is a potent ATP-competitive inhibitor of glycogen synthase kinase-3 (GSK-3) with IC50 values of 1.5 nM and 0.9 nM for GSK-3alpha and GSK-3beta. The drug is in clinical development for the treatment of advanced/metastatic cancer.diazepinoindole;
imidazopyridine;
maleimides;
monofluorobenzenes;
piperidinecarboxamide;
ureas
antineoplastic agent;
apoptosis inducer;
EC 2.7.11.26 (tau-protein kinase) inhibitor;
Wnt signalling activator
leucettamine bleucettamine B: a protein kinase inhibitor isolated from the marine sponge Leucetta microraphis; structure in first source
riccardin criccardin C: isolated from liverworts; functions as a liver X receptor (LXR)alpha agonist and an LXRbeta antagonist; structure in first source
masitinib1,3-thiazoles;
benzamides;
N-alkylpiperazine;
pyridines
antineoplastic agent;
antirheumatic drug;
tyrosine kinase inhibitor
cd 666
ly-2157299LY-2157299 : A pyrrolopyrazole that is 5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole which is substituted at positions 2 and 3 by 6-methylpyridin-2-yl and 6-(aminocarbonyl)quinolin-4-yl groups, respectively. A Transforming growth factor-betaRI (TGF-betaRI) kinase inhibitor, it blocks TGF-beta-mediated tumor growth in glioblastoma.

LY-2157299: an orally active transforming growth factor beta receptor (TGF-beraR) kinase inhibitor
aromatic amide;
methylpyridines;
monocarboxylic acid amide;
pyrrolopyrazole;
quinolines
antineoplastic agent;
TGFbeta receptor antagonist
pazopanibpazopanib : A pyrimidine that is 5-(pyrimidin-2-yl}amino-2-methylbenzenesulfonamide substituted at position 4 by a (2,3-dimethylindazol-6-yl)(methyl)amino group. Used as its hydrochloride salt for treatment of kidney cancer.

pazopanib: a protein kinase inhibitor
aminopyrimidine;
indazoles;
sulfonamide
angiogenesis modulating agent;
antineoplastic agent;
tyrosine kinase inhibitor;
vascular endothelial growth factor receptor antagonist
azd 6244AZD 6244: a MEK inhibitorbenzimidazoles;
bromobenzenes;
hydroxamic acid ester;
monochlorobenzenes;
organofluorine compound;
secondary amino compound
anticoronaviral agent;
antineoplastic agent;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor
su 148135-((5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl)-N-(2-hydroxy-3-morpholin-4-ylpropyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide: has both antineoplastic and antiangiogenic activities; structure in first source
azd2858aromatic amine;
N-methylpiperazine;
pyrazines;
pyridines;
secondary carboxamide;
sulfonamide
antineoplastic agent;
bone density conservation agent;
EC 2.7.11.26 (tau-protein kinase) inhibitor;
Wnt signalling activator
a 443654A 443654: an Akt kinase inhibitor; structure in first sourceindoles
bibw 2992aromatic ether;
enamide;
furans;
monochlorobenzenes;
organofluorine compound;
quinazolines;
secondary carboxamide;
tertiary amino compound
antineoplastic agent;
tyrosine kinase inhibitor
bay 61-3606pyrimidines
int 131INT 131: a hypoglycemic agent; structure in first source
9-hydroxycanthin-6-one9-hydroxycanthin-6-one : An indole alkaloid that is canthin-6-one substituted by a hydroxy group at position 9. Isolated from the roots of Eurycoma longifolia, it exhibits antineoplastic activity.

9-hydroxycanthin-6-one: from Eurycoma longifolia Jack (Simaroubaceae), induces penile erection and delays ejaculation
aleglitazaraleglitazar: a dual peroxisome PPAR-alpha and PPAR-gamma agonist for type 2 diabetes
pik 75PIK 75: structure in first source
binimetinibbinimetinib : A member of the class of benzimidazoles that is 1-methyl-1H-benzimidazole which is substituted at positions 4, 5, and 6 by fluorine, (4-bromo-2-fluorophenyl)nitrilo, and N-(2-hydroxyethoxy)aminocarbonyl groups, respectively. It is a MEK1 and MEK2 inhibitor (IC50= 12 nM). Approved by the FDA for the treatment of patients with unresectable or metastatic melanoma with a BRAF V600E or V600K mutation in combination with encorafenib.benzimidazoles;
bromobenzenes;
hydroxamic acid ester;
monofluorobenzenes;
secondary amino compound
antineoplastic agent;
apoptosis inducer;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor
sotrastaurinsotrastaurin : A member of the class of maleimides that is maleimide which is substituted at position 3 by an indol-3-yl group and at position 4 by a quinazolin-4-yl group, which in turn is substituted at position 2 by a 4-methylpiperazin-1-yl group. It is a potent and selective inhibitor of protein kinase C and has been investigated as an immunosuppresant in renal transplant patients.

sotrastaurin: a potent protein kinase C-selective inhibitor; structure in first source
indoles;
maleimides;
N-alkylpiperazine;
N-arylpiperazine;
quinazolines
anticoronaviral agent;
EC 2.7.11.13 (protein kinase C) inhibitor;
immunosuppressive agent
aee 788AEE 788: structure in first source6-{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amineangiogenesis inhibitor;
antineoplastic agent;
apoptosis inducer;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor;
epidermal growth factor receptor antagonist;
trypanocidal drug
kb 21153-((3,5-dibromo-4-(4-hydroxy-3-(1-methylethyl)phenoxy)phenyl)amino)-3-oxopropanoic acid: a thyroid hormone receptor agonist with anticholesteremic activity
saracatinibaromatic ether;
benzodioxoles;
diether;
N-methylpiperazine;
organochlorine compound;
oxanes;
quinazolines;
secondary amino compound
anticoronaviral agent;
antineoplastic agent;
apoptosis inducer;
autophagy inducer;
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor;
radiosensitizing agent
agn 190205AGN 190205: inhibits vascular smooth muscle cell proliferation; structure in first source
6-hydroxybenzbromarone6-hydroxybenzbromarone: metabolite M2 of benzbromarone
2-acetylfuranonaphthoquinone2-acetylfuranonaphthoquinone: has antineoplastic activity; structure in first source
bavachininbavachinin: do not confuse with bavachinflavanones
vx 702VX 702: a p38 MAP kinase inhibitorphenylpyridine
12-epi-scalarin12-epi-scalarin : The 12-epimer of scalarin, a metabolite of marine sponges of the genus Spongia.scalarane sesterterpenoidanimal metabolite
crenolanibaminopiperidine;
aromatic ether;
benzimidazoles;
oxetanes;
quinolines;
tertiary amino compound
angiogenesis inhibitor;
antineoplastic agent;
apoptosis inducer;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor
(1,2-bis(1,2-benzisoselenazolone-3(2h)-ketone))ethane(1,2-bis(1,2-benzisoselenazolone-3(2H)-ketone))ethane: has antineoplastic activity; structure in first source
le 135LE 135: structure given in first sourcedibenzodiazepine
chetomin
meridianin ameridianin A: structure in first source
tg100-1153,3'-(2,4-diaminopteridine-6,7-diyl)diphenol: for treatment of ischemia reperfusion injury; structure in first sourcepteridines
msdc-0160MSDC-0160: an mTOT (mitochondrial target of thiazolidinediones) modulator for insulin sensitization; structure in first sourcearomatic ether
cc 401CC 401: an anthrapyrazolonepyrazoles;
ring assembly
bms 599626
trans-delta-tocotrienoloic acidtocotrienoloic acid: from leaves of Tovomitopsis psychotriifolia; structure given in first sourcetocotrienol
exel-7647tesevatinib : A member of the class of quinazolines that is quinazoline substituted by (3,4-dichloro-2-fluorophenyl)amino, methoxy, and [(3aR,5r,6aS)-2-methyloctahydrocyclopenta[c]pyrrol-5-yl]methoxy groups at positions 4, 6 and 7, respectively. It is a multi-target tyrosine kinase inhibitor of EGFR, ErbB2, KDR, Flt4 and EphB4 and exhibits anti-cancer properties.
volasertibBI 6727: a polo-like kinase inhibitor with broad antitumor activity; structure in first source
pha 665752dichlorobenzene;
enamide;
indolones;
N-acylpyrrolidine;
pyrrolecarboxamide;
secondary carboxamide;
sulfone;
tertiary carboxamide
antineoplastic agent;
c-Met tyrosine kinase inhibitor
l 783277
ly 338522LY 338522: des-methyl metabolite of LY333531; structure in first source
5,15-diphenylporphine5,15-diphenylporphine: structure in first source
PDGF receptor tyrosine kinase inhibitor IIIPDGF receptor tyrosine kinase inhibitor III : An N-arylpiperazine that is piperazine in which the hydrogen attached to the nitrogen at position 1 is replaced by a (4-phenoxyphenyl)aminocarbonyl group, while the hydrogen attached to the nitrogen at position 4 is replaced by a 6,7-dimethoxyquinazolin-4-yl group. It is an inhibitor of tyrosine kinases FLT3, PDGFR and KIT.aromatic ether;
N-arylpiperazine;
N-carbamoylpiperazine;
phenylureas;
quinazolines;
tertiary amino compound
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor
ucn 1028 ccalphostin C: structure given in first source; isolated from Cladosporium cladosporioides
l-altro-1-deoxynojirimycinL-altro-1-deoxynojirimycin: structure in first source
1-amino-3-phenylpropylphosphonic acid1-amino-3-phenylpropylphosphonic acid: inhibits L-phenylalanine ammonia-lyase activity of higher plants
azd 7762aromatic amide;
thiophenes
bx 517BX 517: a phosphoinositide-dependent kinase-1 inhibitor; structure in first source
regorafenib(trifluoromethyl)benzenes;
aromatic ether;
monochlorobenzenes;
monofluorobenzenes;
phenylureas;
pyridinecarboxamide
antineoplastic agent;
hepatotoxic agent;
tyrosine kinase inhibitor
wp1066
6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)-4-pyrimidinyl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-onemethoxybenzenes;
substituted aniline
brivanibaromatic ether;
diether;
fluoroindole;
pyrrolotriazine;
secondary alcohol
angiogenesis inhibitor;
antineoplastic agent;
apoptosis inducer;
drug metabolite;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor;
fibroblast growth factor receptor antagonist
mbx-8025seladelpar: PPAR-delta agonist
fg-4592roxadustat : An N-acylglycine resulting from the formal condensation of the amino group of glycine with the carboxy group of 4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carboxylic acid. It is an inhibitor of hypoxia inducible factor prolyl hydroxylase (HIF-PH).

roxadustat: structure in first source
aromatic ether;
isoquinolines;
N-acylglycine
EC 1.14.11.2 (procollagen-proline dioxygenase) inhibitor;
EC 1.14.11.29 (hypoxia-inducible factor-proline dioxygenase) inhibitor
ascochlorinascochlorin : A dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde which is substituted by a (1E,3E)-3-methyl-1-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-1,3-dien-5-yl group at position 3, chlorine at position 5, and a methyl group at position 6. A meroterpenoid produced by several fungi including Ascochyta viciae . It exhibits anticancer, antifungal and antiprotozoal activities.

ascochlorin: structure in first source
cyclohexanones;
dihydroxybenzaldehyde;
meroterpenoid;
monochlorobenzenes;
olefinic compound;
resorcinols;
sesquiterpenoid
angiogenesis inhibitor;
antifungal agent;
antineoplastic agent;
antiprotozoal drug;
fungal metabolite
mp470N-arylpiperazine
rgb 286638
np 031112tideglusib : A member of the class of thiadiazolidines that is 1,2,4-thiadiazolidine-3,5-dione which is substituted by a naphthalen-1-yl group at position 2 and by a benzyl group at position 4. It is a non-ATP competitive inhibitor of glycogen synthase kinase 3beta (GSK3beta) and has neuroprotective effects. Currently under clinical investigation for the treatment of Alzheimer's disease and progressive supranuclear palsy.

tideglusib: an NSAID and neuroprotective agent
benzenes;
naphthalenes;
thiadiazolidine
anti-inflammatory agent;
apoptosis inducer;
EC 2.7.11.26 (tau-protein kinase) inhibitor;
neuroprotective agent
at 75194-(2,6-dichlorobenzamido)-N-(piperidin-4-yl)-pyrazole-3-carboxamide : A member of the class of pryrazoles that is 4-amino-1H-pyrazole-3-carboxylic acid in which the primary amino group has been acylated by a 2,6-dichlorobenzoyl group and in which the carboxylic acid has been converted into a carboxamide by formal condensation with the primary amino group of 4-aminopiperidine.dichlorobenzene;
piperidines;
pyrazoles;
secondary carboxamide
antineoplastic agent;
EC 2.7.11.22 (cyclin-dependent kinase) inhibitor
marizomibmarizomib: a proteasome inhibitor from a marine bacterium Salinospora; structure in first sourcebeta-lactone;
gamma-lactam;
organic heterobicyclic compound;
organochlorine compound;
salinosporamide
antineoplastic agent;
proteasome inhibitor
bms-690514
bi 2536
inno-406biaryl
cannabidiol hydroxyquinonecannabidiol hydroxyquinone: structure given in first source; an air oxidation product of cannabidiol; inhibits the hepatic microsomal drug-metabolizing enzymes of mice through the decrease of cytochrome P-450 content; RN given refers to (1R-trans)-isomerprenylquinone
compound 26
mesosulfuron-methylmesosulfuron-methyl: an herbicide
nvp-ast487NVP-AST487: antineoplastic; a RET kinase inhibitor that blocks growth and calcitonin gene expression through distinct mechanisms in medullary thyroid cancer cells
Dihydrotanshinone Idihydrotanshinone I: extracted from Radix Salviaeabietane diterpenoidanticoronaviral agent
kw 2449KW 2449: has both multikinase inhibitory activity and antineoplastic activity; structure in first source
danusertibpiperazines
N-[5-[[5-[(4-acetyl-1-piperazinyl)-oxomethyl]-4-methoxy-2-methylphenyl]thio]-2-thiazolyl]-4-[(3,3-dimethylbutan-2-ylamino)methyl]benzamidebenzamides
nvp-aew541
lt175
abt 869aromatic amine;
indazoles;
phenylureas
angiogenesis inhibitor;
antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor
azd 8931sapitinib : A member of the class of quinazolines that is 4-amino-7-methoxyquinazoline in which the amino group has been substituted by a 3-chloro-2-fluorophenyl group and in which position 6 of the quinoline ring has been substituted by a {1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl}oxy group. Sapitinib is a dual tyrosine kinase inhibitor (TKI) of epithelial growth factor receptors (EGFR) HER2 and HER3.aromatic ether;
monochlorobenzenes;
monofluorobenzenes;
piperidines;
quinazolines;
secondary amino compound;
tertiary amino compound
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor;
epidermal growth factor receptor antagonist
arq 197indoles
azd 1152AZD-1152 : A member of the of quinazolines that is 4-aminoquinazolin-7-ol in which the amino group at position 4 has been substituted by a 5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl group, while the hydroxy group at position 7 has been converted into the corresponding 3-[ethyl(2-hydroxyethyl)aminopropyl ether.anilide;
monoalkyl phosphate;
monofluorobenzenes;
pyrazoles;
quinazolines;
secondary amino compound;
secondary carboxamide;
tertiary amino compound
antineoplastic agent;
Aurora kinase inhibitor;
prodrug
pf 00299804dacomitinib : A member of the class of quinazolines that is 7-methoxyquinazoline-4,6-diamine in which the amino group at position 4 is substituted by a 3-chloro-4-fluorophenyl group and the amino group at position 6 is substituted by an (E)-4-(piperidin-1-yl)but-2-enoyl group.

dacomitinib: a pan-ERBB inhibitor
enamide;
monochlorobenzenes;
monofluorobenzenes;
piperidines;
quinazolines;
secondary amino compound;
secondary carboxamide;
tertiary amino compound
antineoplastic agent;
epidermal growth factor receptor antagonist
ridaforolimusmacrolide lactam
dorsomorphindorsomorphin : A pyrazolopyrimidine that is pyrazolo[1,5-a]pyrimidine which is substituted at positions 3 and 6 by pyridin-4-yl and p-[2-(piperidin-1-yl)ethoxy]phenyl groups, respectively. It is a potent, selective, reversible, and ATP-competitive inhibitor of AMPK (AMP-activated protein kinase, EC 2.7.11.31) and a selective inhibitor of bone morphogenetic protein (BMP) signaling.

dorsomorphin: an AMPK inhibitor
aromatic ether;
piperidines;
pyrazolopyrimidine;
pyridines
bone morphogenetic protein receptor antagonist;
EC 2.7.11.31 {[hydroxymethylglutaryl-CoA reductase (NADPH)] kinase} inhibitor
ac 261066
ch 4987655
6-(5-((cyclopropylamino)carbonyl)-3-fluoro-2-methylphenyl)-n-(2,2-dimethylprpyl)-3-pyridinecarboxamidephenylpyridine
anacetrapib
carfilzomibepoxide;
morpholines;
tetrapeptide
antineoplastic agent;
proteasome inhibitor
gw9508GW9508: structure in first sourcearomatic amine
cc-930
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)pyrazol-4-yl]pyridin-2-amine3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)pyrazol-4-yl]pyridin-2-amine : A pyrazolylpiperidine that consists of 4-(pyrazol-1-yl)piperidine carrying a 2-amino-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-5-yl group at the 4-position of the pyrazole ring.

rac-crizotinib : A racemate comprising equimolar amounts of (R)- and (S)-crizotinib. The active (R)-enantiomer acts as a kinase inhibitor and is used for the treatment of patients with locally advanced or metastatic non-small cell lung cancer.
aminopyridine;
aromatic ether;
dichlorobenzene;
organofluorine compound;
pyrazolylpiperidine;
racemate
antineoplastic agent;
biomarker;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor
pf 5732286-(4-(3-(methylsulfonyl)benzylamino)-5-(trifluoromethyl)pyrimidin-2-ylamino)-3,4-dihydroquinolin-2(1H)-one: structure in first sourcequinolines
gw 25805-(3-methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine: a cFMS kinase inhibitor; structure in first source
tak 285N-(2-(4-((3-chloro-4-(3-(trifluoromethyl)phenoxy)phenyl)amino)-5H-pyrrolo(3,2-d)pyrimidin-5-yl)ethyl)-3-hydroxy-3-methylbutanamide: also inhibits HER2; structure in first source
idelalisibidelalisib : A member of the class of quinazolines that is 5-fluoro-3-phenylquinazolin-4-one in which the hydrogen at position 2 is replaced by a (1S)-1-(3H-purin-6-ylamino)propyl group. used for for the treatment of refractory indolent non-Hodgkin's lymphoma and relapsed chronic lymphocytic leukemia.

idelalisib: an antineoplastic agent and p110delta inhibitor; structure in first source
aromatic amine;
organofluorine compound;
purines;
quinazolines;
secondary amino compound
antineoplastic agent;
apoptosis inducer;
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor
crizotinibcrizotinib : A 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)pyrazol-4-yl]pyridin-2-amine that has R configuration at the chiral centre. The active enantiomer, it acts as a kinase inhibitor and is used for the treatment of patients with locally advanced or metastatic non-small cell lung cancer (NSCLC)

Crizotinib: A piperidine and aminopyridine derivative that acts as an inhibitor of RECEPTOR PROTEIN-TYROSINE KINASES, including ANAPLASTIC LYMPHOMA KINASE (ALK) and HEPATOCYTE GROWTH FACTOR RECEPTOR (HGFR; c-Met). It is used in the treatment of NON-SMALL CELL LUNG CANCER.
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)pyrazol-4-yl]pyridin-2-amineantineoplastic agent;
biomarker;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor
5-(5,6-dimethoxy-1-benzimidazolyl)-3-[(2-methylsulfonylphenyl)methoxy]-2-thiophenecarbonitrilebenzimidazoles
4-[2-(2-chloro-4-fluoroanilino)-5-methyl-4-pyrimidinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamideVx-11e: ERK1-2 inhibitoraromatic amide;
heteroarene
osi 906cyclobutanes;
quinolines
chir-265aromatic ether
motesanibpyridinecarboxamide
fostamatinibfostamatinib: a spleen tyrosine kinase (Syk) inhibitor, metabolized to R406
az-628AZ-628: a multikinase inhibitor; structure in first sourcebenzamides
trametinibacetamides;
aromatic amine;
cyclopropanes;
organofluorine compound;
organoiodine compound;
pyridopyrimidine;
ring assembly
anticoronaviral agent;
antineoplastic agent;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor;
geroprotector
mln8054benzazepine
pf-562,271indoles
pha 767491PHA 767491: a Cdc7 inhibitor; structure in first sourcepyrrolopyridine
GDC-0879indanes;
ketoxime;
primary alcohol;
pyrazoles;
pyridines
antineoplastic agent;
B-Raf inhibitor
2-(2,6-diisopropylphenyl)-5-hydroxy-1h-isoindole-1,3-dione2-(2,6-diisopropylphenyl)-5-hydroxy-1H-isoindole-1,3-dione: structure in first source
tyropeptin atyropeptin A: proteasome inhibitors produced by Kitasatospora sp. MK993-dF2; structure in first sourcedipeptide
lj 529
sesone7-deazaxanthine: structure in first source
N-(2,4-dimethoxyphenyl)-N-[2-[4-(4-methyl-1-piperazinyl)anilino]-4-pyrimidinyl]carbamic acid (2,6-dimethylphenyl) esterpiperazines
jnj-26483327JNJ-26483327: an orally active macrocyclic tyrosine kinase inhibitor for treatment of patients with advanced solid tumours; in Phase I trial, 9/2010
ly2603618ureas
tg100801
dactolisibdactolisib : An imidazoquinoline that is 3-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]quinoline substituted at position 1 by a 4-(1-cyanoisopropyl)phenyl group and at position 8 by a quinolin-3-yl group. A dual PI3K/mTOR inhibitor used in cancer treatment.

dactolisib: antineoplastic agent that inhibits both phosphatidylinositol 3-kinase and mTOR
imidazoquinoline;
nitrile;
quinolines;
ring assembly;
ureas
antineoplastic agent;
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor;
mTOR inhibitor
bgt226BGT226 : The maleate salt of 8-(6-methoxypyridin-3-yl)-3-methyl-1-[4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-dihydro-2H-imidazo[4,5-c]quinolin-2-one. A dual PI3K/mTOR inhibitor.

BGT226 free base : An imidazoquinoline that is 3-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]quinoline substituted at position 1 by a 3-trifluoromethyl-4-(piperazin-1-yl)phenyl group and at position 8 by a 6-methoxypyridin-3-yl group. A dual PI3K/mTOR inhibitor.
aromatic ether;
imidazoquinoline;
N-arylpiperazine;
organofluorine compound;
pyridines
antineoplastic agent;
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor;
mTOR inhibitor
arhalofenatearhalofenate: a PPAR-gamma modulator
glycoursodeoxycholic acidglycoursodeoxycholate : A N-acylglycinate that is the conjugate base of glycoursodeoxycholic acid. obtained by deprotonation of the carboxy group; major species at pH 7.3.

glycoursodeoxycholic acid : A bile acid glycine conjugate derived from ursoodeoxycholic acid.
bile acid glycine conjugate;
N-acylglycine
human blood serum metabolite;
neuroprotective agent
odoratinodoratin: structure; RN given refers to cpd without isomeric designation
alisol b monoacetatealisol B 23-acetate: from Alisma orientale rhizome; structure in first sourcetriterpenoid
alisol c 23-acetatealisol C 23-acetate: isolated from Alismatis Rhizoma; structure in first source
hypocrellin ahypocrellin A: isolated from fungus Hypocrella bambusae sacc
lg190155LG190155: structure in first source
lg190178
tosedostatcarboxylic ester;
hydroxamic acid;
secondary carboxamide
alisol aalisol A: has anti-hepatitis B virus activity; structure
alisol btriterpenoid
mgl-3196resmetirom: a thyroid hormone receptor-beta agonist
gsk 461364GSK 461364: an antineoplastic agent that inhibits polo-like kinase 1(trifluoromethyl)benzenes
azd 1152-hqpaAZD2811: has antineoplastic activity; structure in first sourceanilide;
monofluorobenzenes;
primary alcohol;
pyrazoles;
quinazolines;
secondary amino compound;
secondary carboxamide;
tertiary amino compound
antineoplastic agent;
Aurora kinase inhibitor
nvp-tae684piperidines
enmd 2076ENMD 2076: an antiangiogenic agent with aurora kinase inhibitory and antineoplastic activities
2-({2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl}amino)benzamideaminopyrimidine;
benzamides
protein kinase inhibitor
mf63 compoundMF63 compound: a phenanthrene imidazole identified as a potent, selective, and orally active mPGES-1 inhibitor; structure in first source
4-methyl-3-(2-(2-morpholinoethylamino)quinazolin-6-yl)-n-(3-(trifluoromethyl)phenyl)benzamide4-methyl-3-(2-(2-morpholinoethylamino)quinazolin-6-yl)-N-(3-(trifluoromethyl)phenyl)benzamide: structure in first source
gsk 269962a
sb 772077-b
e 7050aromatic ether
2-amino-8-ethyl-4-methyl-6-(1H-pyrazol-5-yl)-7-pyrido[2,3-d]pyrimidinonepyrazolopyridine
tak-901
tanninsgallotannin : A class of hydrolysable tannins obtained by condensation of the carboxy group of gallic acid (and its polymeric derivatives) with the hydroxy groups of a monosaccharide (most commonly glucose).tannin
gdc-0973cobimetinib : A member of the class of N-acylazetidines obtained by selective formal condensation of the carboxy group of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoic acid with the secondary amino group from the azetidine ring of 3-[(2S)-piperidin-2-yl]azetidin-3-ol. An inhibitor of mitogen-activated protein kinase that is used (as its fumarate salt) in combination with vemurafenib for the treatment of patients with unresectable or metastatic melanoma.

cobimetinib: has antineoplastic activity; structure in first source
aromatic amine;
difluorobenzene;
N-acylazetidine;
organoiodine compound;
piperidines;
secondary amino compound;
tertiary alcohol
antineoplastic agent;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor
buparlisibNVP-BKM120: a pan class I PI3 kinase inhibitor with antineoplastic activity; structure in first sourceaminopyridine;
aminopyrimidine;
morpholines;
organofluorine compound
antineoplastic agent;
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor
azd 1480
azd8330pyridinecarboxamide
archazolid aarchazolid A: inhibits vacuolar-type ATPase; isolated from Archangium gephyra; structure in first source
pha 848125N,1,4,4-tetramethyl-8-((4-(4-methylpiperazin-1-yl)phenyl)amino)-4,5-dihydro-1H-pyrazolo(4,3-h)quinazoline-3-carboxamide: a cyclin dependent kinase inhibitor
ro5126766CH5126766 : A member of the class of coumarins that is 4-methyl-7-[(pyrimidin-2-yl)oxy]coumarin carrying an additional [2-[(methylaminosulfonyl)amino]-3-fluoropyridin-4-yl]methyl substituent at position 3.

RO5126766: a dual MEK/RAF kinase inhibitor
aryloxypyrimidine;
coumarins;
organofluorine compound;
pyridines;
sulfamides
antineoplastic agent;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor
tg101209N-alkylpiperazine;
N-arylpiperazine;
pyrimidines;
secondary amino compound;
sulfonamide
antineoplastic agent;
apoptosis inducer;
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor
fedratinibfedratinib: a selective small-molecule inhibitor of JAK2sulfonamide
bms 687453
gsk6906931,2,5-oxadiazole;
acetylenic compound;
aromatic amine;
aromatic ether;
imidazopyridine;
piperidines;
primary amino compound;
tertiary alcohol
antineoplastic agent;
EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor
way 2526232-(2-chloro-4-fluorobenzyl)-3-(4-fluorophenyl)-7-(trifluoromethyl)-2H-indazole: a partial LXR agonist
14-methyl-20-oxa-5,7,14,26-tetraazatetracyclo(19.3.1.1(2,6).1(8,12))heptacosa-1(25),2(26),3,5,8(27),9,11,16,21,23-decaene14-methyl-20-oxa-5,7,14,26-tetraazatetracyclo(19.3.1.1(2,6).1(8,12))heptacosa-1(25),2(26),3,5,8(27),9,11,16,21,23-decaene: has antineoplastic activity; also inhibits Fms-like tyrosine kinase-3; structure in first source
nvp-bhg712benzamides
azd5438sulfonamide
cct 128930
pf 04217903quinolines
3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1-pyrazolyl]propanenitrilepyrrolopyrimidine
gdc 0941pictrelisib : A sulfonamide composed of indazole, morpholine, and methylsulfonyl-substituted piperazine rings bound to a thienopyrimidine ring.indazoles;
morpholines;
piperazines;
sulfonamide;
thienopyrimidine
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor
amorfrutin aamorfrutin A: an antidiabetic agent that inhibits NF-kappaB activation; structure in first sourcestilbenoid
icotinib
ph 797804PH 797804 : A member of the class of benzamides obtained by formal condensation of the carboxy group of 3-{3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopyridin-1-yl}-4-methylbenzoic acid with the amino group of methylamine.

PH 797804: an NSAID; structure in first source
aromatic ether;
benzamides;
organobromine compound;
organofluorine compound;
pyridone
anti-inflammatory agent;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor
kx-01
tianeptine
sarkosylsarkosyl: RN given is for sarkosyl L, the parent cpd; structure
docusate sodiumorganic sodium salt
plx 4720PLX 4720: a B-Raf(V600E) kinase inhibitor; structure in first sourcearomatic ketone;
difluorobenzene;
organochlorine compound;
pyrrolopyridine;
sulfonamide
antineoplastic agent;
B-Raf inhibitor
amorfrutin bamorfrutin B: structure in first source
mk 5108aromatic ether
cx 4945
cudc 1017-(4-(3-ethynylphenylamino)-7-methoxyquinazolin-6-yloxy)-N-hydroxyheptanamide: a histone deacetylase inhibitor; structure in first source
amg 4581-(2-hydroxy-2-methylpropyl)-N-(5-(7-methoxyquinolin-4-yloxy)pyridin-2-yl)-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide: a c-met inhibitor; structure in first source
arry-614pexmetinib: inhibits both p38 mitogen-activated protein kinase and Tie2 protein
tak 593TAK 593: structure in first source
cholenic acid dimethylamidecholenic acid dimethylamide: binds LXRalpha receptor; structure in first source
mln 8237MLN 8237: an aurora kinase A inhibitorbenzazepine
sgx 523aryl sulfide;
biaryl;
pyrazoles;
quinolines;
triazolopyridazine
c-Met tyrosine kinase inhibitor;
nephrotoxic agent
bms 754807BMS 754807: an IGR-1R kinase inhibitor; structure in first sourcepyrazoles;
pyridines;
pyrrolidines;
pyrrolotriazine
antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor
gdc-0068ipatasertib: an Akt kinase inhibitor; structure in first sourceN-arylpiperazine
bms 777607N-(4-(2-amino-3-chloropyridin-4-yloxy)-3-fluorophenyl)-4-ethoxy-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide: a Met kinase inhibitor; structure in first sourcearomatic amide
sgi 1776SGI 1776: a Pim kinase inhibitor; structure in first sourceimidazoles
ys 1212-(4-chloro-6-(2,3-dimethylphenylamino)pyrimidin-2-ylthio)octanoic acid: inhibits microsomal prostaglanding E2 synthase; structure in first sourcemedium-chain fatty acid
pci 32765ibrutinib : A member of the class of acrylamides that is (3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine in which the piperidine nitrogen is replaced by an acryloyl group. A selective and covalent inhibitor of the enzyme Bruton's tyrosine kinase, it is used for treatment of B-cell malignancies.

ibrutinib: a Btk protein inhibitor
acrylamides;
aromatic amine;
aromatic ether;
N-acylpiperidine;
pyrazolopyrimidine;
tertiary carboxamide
antineoplastic agent;
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor
ponatinib(trifluoromethyl)benzenes;
acetylenic compound;
benzamides;
imidazopyridazine;
N-methylpiperazine
antineoplastic agent;
tyrosine kinase inhibitor
10-nitro-oleic acid(9E)-10-nitrooctadecenoic acid : A nitro fatty acid that is (9E)-octadec-9-enoic (elaidic) acid substituted by a nitro group at position 10.

10-nitro-oleic acid: structure in first source
long-chain fatty acid;
monounsaturated fatty acid;
nitro fatty acid
human metabolite
amg 900N-(4-((3-(2-amino-4-pyrimidinyl)-2-pyridinyl)oxy)phenyl)-4-(4-methyl-2-thienyl)-1-phthalazinamine: a pan-aurora kinase inhibitor; structure in first source
mk-1775adavosertib: a Wee1 kinase inhibitor; structure in first sourcepiperazines
AMG-208aromatic ether;
quinolines;
triazolopyridazine
antineoplastic agent;
c-Met tyrosine kinase inhibitor
quizartinibbenzoimidazothiazole;
isoxazoles;
morpholines;
phenylureas
antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor;
necroptosis inhibitor
PP121aromatic amine;
cyclopentanes;
pyrazolopyrimidine;
pyrrolopyridine
antineoplastic agent;
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor;
tyrosine kinase inhibitor
at13148
niraparibniraparib : A 2-[4-(piperidin-3-yl)phenyl]-2H-indazole-7-carboxamide that has S-configuration. It is a potent inhibitor of PARP1 and PARP2 (IC50 of 3.8 and 2.1 nM, respectively) and approved as a first-line maintenance treatment for women with advanced ovarian cancer after responding to platinum-based chemotherapy.

niraparib: structure in first source
2-[4-(piperidin-3-yl)phenyl]-2H-indazole-7-carboxamideantineoplastic agent;
apoptosis inducer;
EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor;
radiosensitizing agent
tak 733
mk 2206MK 2206: a protein kinase inhibitor and antineoplastic agentorganic heterotricyclic compoundEC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor
sns 314SNS 314: an aurora kinase inhibitor; structure in first sourceureas
bi d1870
lucitanibE-3810 : A hydrochloride salt obtained by reaction of 6-({7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl}oxy)-N-methyl-1-naphthamide with one equivalent of hydrochloric acid. E-3810 is a dual VEGFR and FGFR inhibitor

E-3810 free base : A naphthalenecarboxamide obtained from formal condensation of the carboxy group of aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl}oxy)-1-naphthoic acid with methylamine.

E-3810: a multi-kinase inhibitor with antineoplastic activity; structure in first source
aromatic ether;
cyclopropanes;
naphthalenecarboxamide;
primary amino compound;
quinolines
antineoplastic agent;
fibroblast growth factor receptor antagonist;
vascular endothelial growth factor receptor antagonist
pf-04691502
belactosin abelactosin A: isolated from Streptomyces; structure in first source
n-(cyanomethyl)-4-(2-((4-(4-morpholinyl)phenyl)amino)-4-pyrimidinyl)benzamidemomelotinib : A benzamide obtained by formal condensation of the carboxy group of 4-{2-[4-(morpholin-4-yl)anilino]pyrimidin-4-yl}benzoic acid with the primary amino group of aminoacetonitrile. It is an ATP-competitive JAK1/JAK2 inhibitor with IC50 of 11 nM and 18 nM, respectively. Used for the treatment of patients with intermediate- or high-risk myelofibrosis.

N-(cyanomethyl)-4-(2-((4-(4-morpholinyl)phenyl)amino)-4-pyrimidinyl)benzamide: a Janus kinase 1 and Janus kinase 2 inhibitor; structure in first source
aminopyrimidine;
benzamides;
morpholines;
nitrile;
secondary amino compound;
tertiary amino compound
anti-anaemic agent;
antineoplastic agent;
apoptosis inducer;
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor
dcc-2036rebastinib: an inhibitor of Tie2 tyrosine kinase receptor and antineoplastic agentorganofluorine compound;
phenylureas;
pyrazoles;
pyridinecarboxamide;
quinolines
tyrosine kinase inhibitor
oprozomibONX 0912: antineoplastic; an orally active proteasome inhibitor; structure in first source
az 960
cabozantinibcabozantinib : A dicarboxylic acid diamide that is N-phenyl-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide in which the hydrogen at position 4 on the phenyl ring is substituted by a (6,7-dimethoxyquinolin-4-yl)oxy group. A multi-tyrosine kinase inhibitor, used (as its malate salt) for the treatment of progressive, metastatic, medullary thyroid cancer.

cabozantinib: a multikinase inhibitor
aromatic ether;
dicarboxylic acid diamide;
organofluorine compound;
quinolines
antineoplastic agent;
tyrosine kinase inhibitor
defactinib
ly2584702
incb-018424nitrile;
pyrazoles;
pyrrolopyrimidine
antineoplastic agent;
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor
poziotinibHM781-36B: antitumor irreversible Pan-HER inhibitor for treatment of gastric canceracrylamides;
aromatic ether;
dichlorobenzene;
diether;
monofluorobenzenes;
N-acylpiperidine;
quinazolines;
secondary amino compound;
substituted aniline
antineoplastic agent;
apoptosis inducer;
epidermal growth factor receptor antagonist
asp3026ASP-3026 : A member of the class of diamino-1,3,5-triazines that is 1,3,5-triazine-2,4-diamine in which the amino groups at positions 2 and 4 are respectively carrying 2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl and 2-(propan-2-ylsulfonyl)phenyl substituents. It is a potent inhibitor of anaplastic lymphoma kinase (ALK), Ack and ROS1 activity (IC50 values are 3.5, 5.8 and 8.9 nM respectively) and exhibits anti-cancer properties.

ASP3026: an anaplastic lymphoma receptor tyrosine kinase inhibitor; structure in first source
aromatic amine;
diamino-1,3,5-triazine;
monomethoxybenzene;
N-methylpiperazine;
piperidines;
secondary amino compound;
sulfone
antimalarial;
antineoplastic agent;
apoptosis inducer;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor;
EC 6.1.1.6 (lysine--tRNA ligase) inhibitor
entrectinibentrectinib : A member of the class of indazoles that is 1H-indazole substituted by [4-(4-methylpiperazin-1-yl)-2-(tetrahydro-2H-pyran-4-ylamino)benzoyl]amino and 3,5-difluorobenzyl groups at positions 3 and 5, respectively. It is a potent inhibitor of TRKA, TRKB, TRKC, ROS1, and ALK (IC50 values of 0.1 to 1.7 nM), and used for the treatment of NTRK, ROS1 and ALK gene fusion-positive solid tumours.

entrectinib: inhibits TRK, ROS1, and ALK receptor tyrosine kinases; structure in first source
benzamides;
difluorobenzene;
indazoles;
N-methylpiperazine;
oxanes;
secondary amino compound;
secondary carboxamide
antibacterial agent;
antineoplastic agent;
apoptosis inducer;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor
pexidartinibpexidartinib : A pyrrolopyridine that is 5-chloro-1H-pyrrolo[2,3-b]pyridine which is substituted by a [6-({[6-(trifluoromethyl)pyridin-3-yl]methyl}amino)pyridin-3-yl]methyl group at position 3. It is a potent multi-targeted receptor tyrosine kinase inhibitor of CSF-1R, KIT, and FLT3 (IC50 of 20 nM, 10 nM and 160 nM, respectively). Approved by the FDA for the treatment of adult patients with symptomatic tenosynovial giant cell tumor (TGCT).

pexidartinib: inhibits both CSF1R and c-kit receptor tyrosine kinase; structure in first source
aminopyridine;
organochlorine compound;
organofluorine compound;
pyrrolopyridine;
secondary amino compound
antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor
TAK-580MLN 2480: brain-penetrant RAF dimer antagonist

TAK-580 : A 1,3-thiazolecarboxamide that is 2-[(1R)-1-aminoethyl]-1,3-thiazole-5-carboxylic acid in which the carboxy group undergoes formal condensation with the amino group of 5-chloro-4-(trifluoromethyl)pyridin-2-amine and in which the amino group undergoes formal condensation with the carboxy group of 6-amino-5-chloropyrimidine-4-carboxylic acid. It is a pan-RAF kinase inhibitor which is currently in clinical development for the treatment of radiographically recurrent or progressive low-grade glioma in children and young adults.
1,3-thiazolecarboxamide;
aminopyrimidine;
chloropyridine;
organofluorine compound;
pyrimidinecarboxamide;
secondary carboxamide
antineoplastic agent;
apoptosis inducer;
B-Raf inhibitor
gsk 2126458omipalisib : A member of the class of quinolines that is quinoline which is substituted by pyridazin-4-yl and 5-[(2,4-difluorobenzene-1-sulfonyl)amino]-6-methoxypyridin-3-yl groups at positions 4 and 6, respectively. It is a highly potent inhibitor of PI3K and mTOR developed by GlaxoSmithKline and was previously in human phase 1 clinical trials for the treatment of idiopathic pulmonary fibrosis and solid tumors.

omipalisib: inhibitor of mTOR protein
aromatic ether;
difluorobenzene;
pyridazines;
pyridines;
quinolines;
sulfonamide
anticoronaviral agent;
antineoplastic agent;
autophagy inducer;
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor;
mTOR inhibitor;
radiosensitizing agent
emd1214063tepotinib: MET inhibitor
gsk 1838705aorganonitrogen compound;
organooxygen compound
ixazomibixazomib : A glycine derivative that is the amide obtained by formal condensation of the carboxy group of N-(2,5-dichlorobenzoyl)glycine with the amino group of [(1R)-1-amino-3-methylbutyl]boronic acid. The active metabolite of ixazomib citrate, it is used in combination therapy for treatment of multiple myeloma.

ixazomib: a proteasome inhibitor with antineoplastic activity; MLN2238 is the biologically active form of MLN9708; structure in first source
benzamides;
boronic acids;
dichlorobenzene;
glycine derivative
antineoplastic agent;
apoptosis inducer;
drug metabolite;
orphan drug;
proteasome inhibitor
(1-(4-(naphthalen-2-yl)pyrimidin-2-yl)piperidin-4-yl)methanamineWAY-262611: a wingless beta-catenin agonist; structure in first sourcenaphthalenes
3-(4-fluorophenylethylamino)-1-methyl-4-(2-methyl-1h-indol-3-yl)-1h-pyrrole-2,5-dione3-(4-fluorophenylethylamino)-1-methyl-4-(2-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione: inhibits GSK-3beta; structure in first sourcemaleimides;
organonitrogen compound;
organooxygen compound
pf 3758309PF 3758309: a PAK4 p21-activated kinase inhibitor; structure in first sourceorganic heterobicyclic compound;
organonitrogen heterocyclic compound;
organosulfur heterocyclic compound
gdc 0980
3-(1-(3-(biphenyl-4-ylamino)-3-oxopropyl)-1h-1,2,3-triazol-4-yl)-6-hydroxy-1-methyl-2-phenyl-1h-indole-5-carboxylic acid3-(1-(3-(biphenyl-4-ylamino)-3-oxopropyl)-1H-1,2,3-triazol-4-yl)-6-hydroxy-1-methyl-2-phenyl-1H-indole-5-carboxylic acid: an SHP2 inhibitor; structure in first source
azd2014vistusertib: potent and selective dual mTORC1 and mTORC2 inhibitor; structure in first source
(5-(2,4-bis((3s)-3-methylmorpholin-4-yl)pyrido(2,3-d)pyrimidin-7-yl)-2-methoxyphenyl)methanol(5-(2,4-bis((3S)-3-methylmorpholin-4-yl)pyrido(2,3-d)pyrimidin-7-yl)-2-methoxyphenyl)methanol: a potent, selective, and orally bioavailable ATP-competitive mammalian target of rapamycin kinase inhibitor with in vitro and in vivo antitumor activity; structure in first sourcebenzyl alcohols;
morpholines;
pyridopyrimidine;
tertiary amino compound
antineoplastic agent;
apoptosis inducer;
mTOR inhibitor
plx4032aromatic ketone;
difluorobenzene;
monochlorobenzenes;
pyrrolopyridine;
sulfonamide
antineoplastic agent;
B-Raf inhibitor
gsk 1363089GSK 1363089: a multikinase inhibitor that acts on Met, RON, Axl, and VEGFR; structure in first sourcearomatic ether
arry-334543ARRY-334543: an antagonist of ATP-binding cassette subfamily G member 2 (ABCG2); structure in first source
kin-193pyridopyrimidine
mk 2461
8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[1-(1-ethyl-4-piperidinyl)-4-triazolyl]methylamino]-3-quinolinecarbonitrileaminoquinoline
bay 869766
as 703026pyridinecarboxamide
baricitinibazetidines;
nitrile;
pyrazoles;
pyrrolopyrimidine;
sulfonamide
anti-inflammatory agent;
antirheumatic drug;
antiviral agent;
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor;
immunosuppressive agent
4-[6-[4-(methoxycarbonylamino)phenyl]-4-(4-morpholinyl)-1-pyrazolo[3,4-d]pyrimidinyl]-1-piperidinecarboxylic acid methyl esterWYE-354: an mTOR inhibitor; structure in first sourcecarbamate ester
pht 4274-dodecyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide: an antineoplastic agent; structure in first source
manzamine emanzamine E: from an Indonesian Acanthostrongylophora sponge with activity against infectious, tropical parasitic, and Alzheimer's diseases; structure in first source
p505-15
dabrafenib1,3-thiazoles;
aminopyrimidine;
organofluorine compound;
sulfonamide
anticoronaviral agent;
antineoplastic agent;
B-Raf inhibitor
pki 587gedatolisib: inhibits both phosphatidylinositol 3-kinase and mTOR; structure in first source
pituitary adenylate cyclase activating polypeptide 38
4-(cyclopropylamino)-2-((4-(4-(ethylsulfonyl)piperazin-1-yl)phenyl)amino)pyrimidine-5-carboxamide4-(cyclopropylamino)-2-((4-(4-(ethylsulfonyl)piperazin-1-yl)phenyl)amino)pyrimidine-5-carboxamide: a protein kinase inhibitor; structure in first source
n-(3-fluoro-4-((1-methyl-6-(1h-pyrazol-4-yl)-1h-indazol-5 yl)oxy)phenyl)-1-(4-fluorophenyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamidemerestinib: in phase I clinical trials (2013); structure in first source
thiopental sodiumorganochlorine compound;
piperazines;
pyrimidines
antineoplastic agent;
tyrosine kinase inhibitor
5-(2,5-difluorophenyl)-N-(2,6-dimethylphenyl)-2-furancarboxamidearomatic amide;
furans
5-(2,5-dichlorophenyl)-N-(2,6-dimethoxyphenyl)-2-furancarboxamidearomatic amide;
furans
5-(2,5-dichlorophenyl)-N-[2,6-di(propan-2-yl)phenyl]-2-furancarboxamidearomatic amide;
furans
5-(2,5-dichlorophenyl)-N-(2,6-diethylphenyl)-2-furancarboxamidearomatic amide;
furans
N-(2,6-dimethylphenyl)-5-(4-methyl-3-thiophenyl)-2-furancarboxamidearomatic amide;
furans
glucopiericidin aglucopiericidin A: from Streptomyces pactum S48727 as co-metabolite of piericidin A(1); structure given in first source; glycoside antibiotic
pf 3644022
ribociclibribociclib: inhibits both CDK4 and CDK6
oclacitinib
yk 4-279YK 4-279: an antineoplastic agent that inhibits EWS-FLI1 oncoprotein; structure in first sourcearomatic ketone
Mps1-IN-2piperidines
mk-80331-(3-(1-methyl-1H-pyrazol-4-yl)-5-oxo-5H-benzo(4,5)cyclohepta(1,2-b)pyridin-7-yl)-N-(pyridin-2-ylmethyl)methanesulfonamide: inhibits both Ron and c-Met kinases; structure in first source
kb-nb142-70kb-NB142-70: inhibitor of protein kinase D; structure in first source
mk-7246
int-777
pha 793887piperidinecarboxamide
abt-348ilorasertib: an antineoplastic agent and protein kinase inhibitor; structure in first source
tak-632TAK-632 : A member of the class of benzothiazoles that is 1,3-benzothiazole substituted by (cyclopropanecarbonyl)amino, 4-fluoro-3-{2-[3-(trifluoromethyl)phenyl]acetamido}phenoxy, and cyano groups at positions 2, 6 and 7, respectively. It is a potent pan-RAF inhibitor with IC50 of 1.4, 2.4 and 8.3 nM for CRAF, BRAF(V600E), BRAF(WT), respectively.(trifluoromethyl)benzenes;
aromatic ether;
benzothiazoles;
cyclopropylcarboxamide;
monofluorobenzenes;
nitrile;
secondary carboxamide
antineoplastic agent;
apoptosis inducer;
B-Raf inhibitor;
EC 2.7.11.26 (tau-protein kinase) inhibitor;
necroptosis inhibitor
ly2784544pyridazines
gsk 2334470GSK 2334470: a PDK1 inhibitor; structure in first sourceindazoles
sb 1518
abemaciclib
[5-fluoro-1-(4-isopropylbenzylidene)-2-methylinden-3-yl]acetic acid[5-fluoro-1-(4-isopropylbenzylidene)-2-methylinden-3-yl]acetic acid : A sulindac-based non-steroidal anti-inflammatory drug.

K-80003: sulindac derivative that inhibits activation of phosphoinositide 3-kinase (PI3K) by retinoid X receptor alpha (RXRalpha) in tumor cells
organofluorine compoundnon-steroidal anti-inflammatory drug
gsk0660GSK0660: PPAR antagonist; structure in first sourcesulfonamide
mk-8776
nvp-bsk805
afuresertibamphetamines
xmd 8-92XMD8-92 : A dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one carrying at C-2 on the pyrimidine ring a [2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl]amino substituent. It is an inhibitor of the BMK1 kinase pathway.pyrimidobenzodiazepineprotein kinase inhibitor
gsk143GSK143: a Syk kinase inhibitor; structure in first source
3-((4-(6-methylpyridin-2-yl)-5-(quinolin-6-yl)-1h-imidazol-2-yl)methyl)benzamide3-((4-(6-methylpyridin-2-yl)-5-(quinolin-6-yl)-1H-imidazol-2-yl)methyl)benzamide: a selective activin receptor-like kinase-5 inhibitor
gsk 1070916GSK 1070916: an antineoplastic agent with aurora B/C kinase inhibitory activitypyrazoles;
ring assembly
rn486RN486: a selective Bruton's tyrosine kinase inhibitor
jnj38877605quinolines
dinaciclibpyrazolopyrimidine
(5-bromo-3-pyridinyl)-[4-(1-pyrrolidinyl)-1-piperidinyl]methanonearomatic carboxylic acid;
pyridinemonocarboxylic acid
nms p937NMS P937: a polo-like kinase 1 inhibitor; structure in first source
gilteritinibgilteritinib : A member of the class of pyrazines that is pyrazine-2-carboxamide which is substituted by {3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}nitrilo, (oxan-4-yl)nitrilo and ethyl groups at positions 3,5 and 6, respectively. It is a potent inhibitor of FLT3 and AXL tyrosine kinase receptors (IC50 = 0.29 nM and 0.73 nM, respectively). Approved by the FDA for the treatment of acute myeloid leukemia in patients who have a FLT3 gene mutation.

gilteritinib: an FLT3/AXL protein tyrosine kinase inhibitor
aromatic amine;
monomethoxybenzene;
N-methylpiperazine;
oxanes;
piperidines;
primary carboxamide;
pyrazines;
secondary amino compound
antineoplastic agent;
apoptosis inducer;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor
alectinibaromatic ketone;
morpholines;
nitrile;
organic heterotetracyclic compound;
piperidines
antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor
glpg0634
nms-p118NMS-P118: a PARP-1 inhibitor; structure in first source
nimorazole
gsk4112GSK4112: a Rev-erbalpha agonist; structure in first source
delgocitinibdelgocitinib : A pyrrolopyrimidine that is 7H-pyrrolo[2,3-d]pyrimidine substituted by a (3S,4R)-1-(cyanoacetyl)-3-methyl-1,6-diazaspiro[3.4]octan-6-yl group at position 4. It is a pan-Janus kinase (JAK) inhibitor and is approved for treatment of atopic dermatitis (AD) in Japan.

delgocitinib: a Janus kinase inhibitor
azaspiro compound;
N-acylazetidine;
nitrile;
pyrrolopyrimidine;
tertiary amino compound;
tertiary carboxamide
anti-inflammatory drug;
antipsoriatic;
antiseborrheic;
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor
encorafenibencorafenib: a BRAF inhibitor
bms-911543N,N-dicyclopropyl-4-((1,5-dimethyl-1H-pyrazol-3-yl)amino)-6-ethyl-1-methyl-1,6-dihydroimidazo(4,5-d)pyrrolo(2,3b)pyridine-7-carboxamide: has antineoplastic activity; structure in first source
gsk2141795GSK2141795: an Akt inhibitor with antineoplastic activity; structure in first source
azd8186
sr1664indolecarboxamide
bix 02565
phosphomannopentaose sulfatephosphomannopentaose sulfate: structure in first source
pf 956980PF 956980: structure in first source

PF-956980 : A pyrrolopyrimidine that is 7H-pyrrolo[2,3-d]pyrimidine substituted at position 4 by a methyl[(3R,4R)-4-methyl-1-(pyrrolidin-1-ylcarbonyl)piperidin-3-yl]nitrilo group. It is a potent JAK3-selective chemical probe.
N-acylpiperidine;
N-acylpyrrolidine;
pyrrolopyrimidine;
tertiary amino compound
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor
incb039110INCB039110: a JAK1 inhibitor; structure in first source
bp-1-102BP-1-102: a STAT3 inhibitor; structure in first source
sr 8278SR 8278: structure in first source
chir 98014aminopyrimidine;
C-nitro compound;
diaminopyridine;
dichlorobenzene;
imidazoles;
secondary amino compound
antineoplastic agent;
apoptosis inducer;
EC 2.7.11.26 (tau-protein kinase) inhibitor;
hypoglycemic agent;
tau aggregation inhibitor;
Wnt signalling activator
7-methyl-5-(1-((3-(trifluoromethyl)phenyl)acetyl)-2,3-dihydro-1h-indol-5-yl)-7h-pyrrolo(2,3-d)pyrimidin-4-amine7-methyl-5-(1-((3-(trifluoromethyl)phenyl)acetyl)-2,3-dihydro-1H-indol-5-yl)-7H-pyrrolo(2,3-d)pyrimidin-4-amine: inhibits protein kinase R (PKR)-like endoplasmic reticulum kinase (PERK); structure in first source
dcc-2701DCC-2701: inhibits c-Met protein, TIE-2 protein, and vascular endothelial growth factor receptor
lfm a13LFM-A13 : An enamide obtained by formal condensation of the carboxy group of (2Z)-2-cyano-3-hydroxybut-2-enoic acid with the amino group of 2,5-dibromoaniline. It is a dual-function inhibitor of Bruton's tyrosine kinase (BTK) and Polo-like kinases (PLK) that exhibits anticancer properties.aromatic amide;
dibromobenzene;
enamide;
enol;
nitrile;
secondary carboxamide
antineoplastic agent;
apoptosis inducer;
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor;
EC 2.7.11.21 (polo kinase) inhibitor;
geroprotector;
platelet aggregation inhibitor
methacycline monohydrochloride
palinurinpalinurin: an NSAID with antibacterial activity; isolated from Ircinia species; structure in firs t source
urmc-099URMC-099: inhibits mixed lineage kinase 3
on123300ON123300: a protein kinase inhibitor; structure in first source
byl719proline derivative
cep-32496agerafenib: inhibitor of RAF family kinases; structure in first source
cep-28122CEP-28122: inhibits anaplastic lymphoma kinase; structure in first source
rociletinibrociletinib: inhibits epidermal growth factor receptor tyrosine kinase activity; structure in first source
cep 33779
entecavirbenzamides;
N-acylpiperidine
ceritinibceritinib : A member of the class of aminopyrimidines that is 2,6-diamino-5-chloropyrimidine in which the amino groups at positions 2 and 6 are respectively carrying 2-methoxy-4-(piperidin-4-yl)-5-methylphenyl and 2-(isopropylsulfonyl)phenyl substituents. Used for the treatment of ALK-positive metastatic non-small cell lung cancer.

ceritinib: an anaplastic lymphoma kinase inhibitor
aminopyrimidine;
aromatic ether;
organochlorine compound;
piperidines;
secondary amino compound;
sulfone
antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor
ap26113
sr9009
sr9011SR9011: a REV-ERB agonist; structure in first source
pg 545PG 545: an anti-angiogenesis agent with heparanase inhibitory activity; structure in first source
azd1208
HG-10-102-01HG-10-102-01 : A monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 4-{[5-chloro-4-(methylamino)pyrimidin-2-yl]amino}-3-methoxybenzoic acid with the amino group of morpholine. It is an inhibitor of leucine-rich repeat kinase 2 (LRRK2).

HG-10-102-01: a PET radiotracer that targets LRRK2 protein; structure in first source
aminopyrimidine;
aromatic ether;
monocarboxylic acid amide;
morpholines;
organochlorine compound;
secondary amino compound
EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor
cc-292spebrutinib: inhibits Bruton's tyrosine kinase; structure in first source
vx-509
vx-970berzosertib: an ATR kinase inhibitorsulfonamide
gs-9973
debio 1347CH5183284: a fibroblast growth factor receptor antagonist; structure in first source
pf-543PF-543: Sphingosine Kinase 1 Selective Inhibitor; structure in first sourcesulfonamide
vx-787pimodivir: non‐nucleotide inhibitor of the polymerase basic protein 2 (PB2) subunit of the influenza A that is active against H1N1, H7N9 and H5N1, as well as influenza A strains with reduced susceptibility to NAIs
volitinib
chr-6494
acp-196acalabrutinib : A member of the class of imidazopyrazines that is imidazo[1,5-a]pyrazine substituted by 4-(pyridin-2-ylcarbamoyl)phenyl, (2S)-1-(but-2-ynoyl)pyrrolidin-2-yl, and amino groups at positions 1, 3 and 8, respectively. It is an irreversible second-generation Bruton's tyrosine kinase (BTK) inhibitor that is approved by the FDA for the treatment of adult patients with mantle cell lymphoma (MCL) who have received at least one prior therapy.

acalabrutinib: inhibits Bruton’s tyrosine kinase; has antineoplastic activity
aromatic amine;
benzamides;
imidazopyrazine;
pyridines;
pyrrolidinecarboxamide;
secondary carboxamide;
tertiary carboxamide;
ynone
antineoplastic agent;
apoptosis inducer;
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor
gsk343GSK343 : A member of the class of indazoles that is 1-isopropyl-1H-indazole-4-carboxamide in which the nitrogen of the carboxamide group is substituted by a (6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl group and in which the indazole ring is substituted at position 6 by a 2-(4-methylpiperazin-1-yl)pyridin-4-yl group. A highly potent and selective EZH2 inhibitor (IC50 = 4 nM).

GSK343: an EZH2 methyltransferase inhibitor
aminopyridine;
indazoles;
N-alkylpiperazine;
N-arylpiperazine;
pyridone;
secondary carboxamide
antineoplastic agent;
apoptosis inducer;
EC 2.1.1.43 (enhancer of zeste homolog 2) inhibitor
1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-2-naphthyl)-1h-benzotriazole-5-carboxylic acid1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-2-naphthyl)-1H-benzotriazole-5-carboxylic acid: a partial RXR agonist; structure in first source
sr9238SR9238: liver-selective LXR inverse agonist that suppresses hepatic steatosis; structure in first source
osimertinibosimertinib : A member of the class of aminopyrimidines that is 4-(1-methylindol-3-yl)pyrimidin-2-amine in which one of the amino hydrogens is replaced by a 2-methoxy-4-[2-(dimethylamino)ethyl](methyl)amino-5-acrylamidophenyl group. Used (as the mesylate salt) for treatment of EGFR T790M mutation positive non-small cell lung cancer.

osimertinib: an EGFR tyrosine kinase inhibitor
acrylamides;
aminopyrimidine;
biaryl;
indoles;
monomethoxybenzene;
secondary amino compound;
secondary carboxamide;
substituted aniline;
tertiary amino compound
antineoplastic agent;
epidermal growth factor receptor antagonist
bmx-in-1BMX-IN-1: a BMX tyrosine kinase inhibitor; structure in first source
ly3009120LY3009120 : A member of the class of pyridopyrimidines that is pyrido[2,3-d]pyrimidine substituted by methylamino, 5-{[(3,3-dimethylbutyl)carbamoyl]amino}-4-fluoro-2-methylphenyl, and methyl groups at positions 2, 6 and 7, respectively. It is a potent pan RAF inhibitor which inhibits BRAF(V600E), BRAF(WT) and CRAF(WT) (IC50 = 5.8, 9.1 and 15 nM, respectively). It also inhibits RAF homo- and heterodimers and exhibits anti-cancer properties.

LY3009120: a pan-RAF inhibitor; structure in first source
aminotoluene;
aromatic amine;
biaryl;
monofluorobenzenes;
phenylureas;
pyridopyrimidine;
secondary amino compound
antineoplastic agent;
apoptosis inducer;
autophagy inducer;
B-Raf inhibitor;
necroptosis inhibitor
pf-06463922lorlatinib : A cyclic ether that is 16,17-dihydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one substituted by methyl groups at positions 2 and 10R, and by cyano, amino and fluoro groups at positions 3, 7 and 12 respectively. It is a small molecule inhibitor of ALK and ROS1 kinase developed by Pfizer for the treatment of ALK-positive non-small cell lung cancer.

lorlatinib: inhibits both anaplastic lymphoma kinase and c-ros oncogene 1 (ROS1) protein
aminopyridine;
aromatic ether;
azamacrocycle;
benzamides;
cyclic ether;
monofluorobenzenes;
nitrile;
organic heterotetracyclic compound;
pyrazoles
antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor
9-(1-methyl-4-pyrazolyl)-1-[1-(1-oxoprop-2-enyl)-2,3-dihydroindol-6-yl]-2-benzo[h][1,6]naphthyridinonenaphthyridine derivative
unc2025UNC2025: inhibits both MER and FLT3 kinases; structure in first source
alisol f
alisol a 24-acetatealisol A 24-acetate: isolated from Alismatis Rhizoma; structure in first source
CCT251545CCT251545 : A chloropyridine that is 3-chloropyridine substituted by a 1-oxo-2,8-diazaspiro[4.5]decan-8-yl group and a 4-(1-methyl-1H-pyrazol-4-yl)phenyl group at positions 4 and 5, respectively. It is an orally bioavailable inhibitor of Wnt signaling (IC50 = 5 nM) and a potent and selective chemical probe for cyclin-dependent kinases CDK8 and CDK19.

CCT251545: a Wnt signaling inhibitor; structure in first source
azaspiro compound;
chloropyridine;
pyrazoles
antineoplastic agent;
EC 2.7.11.22 (cyclin-dependent kinase) inhibitor;
Wnt signalling inhibitor
azd3759
6,7-dimethoxy-2-(pyrrolidin-1-yl)-n-(5-(pyrrolidin-1-yl)pentyl)quinazolin-4-amine6,7-dimethoxy-2-(pyrrolidin-1-yl)-N-(5-(pyrrolidin-1-yl)pentyl)quinazolin-4-amine: a SETD8 inhibitor; structure in first source
PF-06446846PF-06446846 : A triazolopyridine that is 3H-[1,2,3]triazolo[4,5-b]pyridine substituted by a 4-{(3-chloropyridin-2-yl)[(3R)-piperidin-3-yl]carbamoyl}phenyl group at position 3. It is a potent inhibitor of PCSK9.

PF-06446846: inhibits translation of PCSK9 ;structure in first source
benzamides;
monochloropyridine;
piperidines;
tertiary carboxamide;
triazolopyridine
antilipemic drug;
EC 3.4.21.61 (kexin) inhibitor
4-(2-(2-chloro-4-((5-cyclopropyl-3-(2,6-dichlorophenyl)-4-isoxazolyl)methoxy)phenyl)cyclopropyl)benzoic acid4-(2-(2-chloro-4-((5-cyclopropyl-3-(2,6-dichlorophenyl)-4-isoxazolyl)methoxy)phenyl)cyclopropyl)benzoic acid: a farnesoid X receptor agonist; structure in first source
phaeosphaeride aphaeosphaeride A: inhibits STAT3-dependent signaling; structure in first source
at 9283
otssp167OTS167: inhibitor of maternal embryonic leucine zipper kinase (MELK) with potential antineoplastic activity
akt-i-1,2 compoundAkt-I-1,2 compound: an aminopeptidase P inhibitor; structure in first source
chir 258
osi 027OSI 027: inhibits both mTORC1 and mTORC2; structure in first source
((5z)5-(1,3-benzodioxol-5-yl)methylene-2-phenylamino-3,5-dihydro-4h-imidazol-4-one)leucettine L41 : A member of the class of benzodioxoles that is 1,3-benzodioxole substituted by a (2-anilino-5-oxo-1,5-dihydro-4H-imidazol-4-ylidene)methyl group at position 5. It is an inhibitor of DYRK1A, DYRK2, CLK1, and CLK3 (IC50s = 0.04, 0.035, 0.015, and 4.5 muM, respectively).benzodioxoles;
imidazolone;
substituted aniline
autophagy inducer;
EC 2.7.11.22 (cyclin-dependent kinase) inhibitor;
EC 2.7.12.1 (dual-specificity kinase) inhibitor;
neuroprotective agent;
nootropic agent
diguanosine tetraphosphateP(1),P(4)-bis(5'-guanosyl) tetraphosphate : A purine ribonucleoside 5'-tetraphosphate compound having 5'-guanosyl residues at the P(1)- and P(4)-positions.guanosine 5'-phosphate;
purine ribonucleoside 5'-tetraphosphate
Escherichia coli metabolite;
mouse metabolite
rifampinRifampin: A semisynthetic antibiotic produced from Streptomyces mediterranei. It has a broad antibacterial spectrum, including activity against several forms of Mycobacterium. In susceptible organisms it inhibits DNA-dependent RNA polymerase activity by forming a stable complex with the enzyme. It thus suppresses the initiation of RNA synthesis. Rifampin is bactericidal, and acts on both intracellular and extracellular organisms. (From Gilman et al., Goodman and Gilman's The Pharmacological Basis of Therapeutics, 9th ed, p1160)cyclic ketal;
hydrazone;
N-iminopiperazine;
N-methylpiperazine;
rifamycins;
semisynthetic derivative;
zwitterion
angiogenesis inhibitor;
antiamoebic agent;
antineoplastic agent;
antitubercular agent;
DNA synthesis inhibitor;
EC 2.7.7.6 (RNA polymerase) inhibitor;
Escherichia coli metabolite;
geroprotector;
leprostatic drug;
neuroprotective agent;
pregnane X receptor agonist;
protein synthesis inhibitor
raltitrexedN-acyl-amino acid
ro 3306RO 3306: structure in first source
hymenialdisine
isogranulatimideisogranulatimide: G2 checkpoint inhibitor; structure in first source
xav939XAV939 : A thiopyranopyrimidine in which a 7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidine skeleton is substituted at C-4 by a hydroxy group and at C-2 by a para-(trifluoromethyl)phenyl group.

XAV939: selectively inhibits beta-catenin-mediated transcription; structure in first source
(trifluoromethyl)benzenes;
thiopyranopyrimidine
tankyrase inhibitor
hesperadin
nintedanibnintedanib : A member of the class of oxindoles that is a kinase inhibitor used (in the form of its ethylsulfonate salt) for the treatment of idiopathic pulmonary fibrosis and cancer.
7-bromoindirubin-3'-oxime7-bromoindirubin-3'-oxime: has mild protein kinase inhibitory activity; induces caspase-independent cell death; structure in first source
flavellagic acidflavellagic acid: RN given refers to parent cpd; structure
bms 536924BMS 536924: inhibits insulin-like growth factor I receptor kinase; structure in first source
febantelfebantel: structurearyl sulfide
ly 518674LY 518674: a peroxisome proliferator-activated receptor alpha agonist; structure in first source
debromohymenialdisine
hydrazinocurcuminhydrazinocurcumin : A pyrazole obtained by cyclocodensation of the two carbonyl groups of curcumin with hydrazine.

hydrazinocurcumin: structure in first source
aromatic ether;
olefinic compound;
polyphenol;
pyrazoles
angiogenesis modulating agent;
antineoplastic agent;
EC 2.3.1.48 (histone acetyltransferase) inhibitor;
EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor
5'-o-tritylinosine5'-O-tritylinosine: structure in first source
2-hydroxy-3-(5-((morpholin-4-yl)methyl)pyridin-2-yl)-1h-indole-5-carbonitrile2-hydroxy-3-(5-((morpholin-4-yl)methyl)pyridin-2-yl)-1H-indole-5-carbonitrile: structure in first source

AZD1080 : A member of the class of hydroxyindoles that is 1H-indole substituted by hydroxy, 5-(morpholin-4-ylmethyl)pyridin-2-yl, and cyano groups at positions 2, 3 and 5, respectively. It is a potent, brain permeable inhibitor of human GSK3alpha and GSK3beta with Ki of 6.9 nM and 31 nM, respectively. The drug was being developed by AstraZeneca for the treatment of Alzheimer's disease (clinical trial now discontinued).
hydroxyindoles;
morpholines;
nitrile;
pyridines;
tertiary amino compound
antineoplastic agent;
apoptosis inducer;
EC 2.7.11.26 (tau-protein kinase) inhibitor;
tau aggregation inhibitor
pf-477736PF 00477736: a Chk1 inhibitor; structure in first source

PF-00477736 : A diazepinoindole that is 8-amino-4,5-dihydro-6H-[1,2]diazepino[4,5,6-cd]indol-6-one which is substituted at position 2 by a 1-methylpyrazol-4-yl group and in which the amino group at position 8 has undergone condensation with the carboxy group of (2R)-2-cyclohexylglycine to give the corresponding carboxamide. It is an inhibitor of checkpoint kinase 1 (Chk 1).
bay 80-6946copanlisib : An imidazoquinazoline that is 2,3-dihydroimidazo[1,2-c]quinazoline substituted by (2-aminopyrimidine-5-carbonyl)amino, methoxy, and 3-(morpholin-4-yl)propoxy groups at positions 5, 7 and 8, respectively. It is a intravenous pan-class I PI3K inhibitor used for the treatment of relapsed follicular lymphoma in patients who have received at least 2 prior systemic therapies.

copanlisib: an antineoplastic agent with PI3K inhibitory activity; structure in first source
pp242torkinib : A member of the class of pyrazolopyrimidines that is 1H-pyrazolo[3,4-d]pyrimidine substituted by isopropyl, 5-hydroxyindol-2-yl and amino groups at positions 1, 3 and 4 respectively. It is a potent inhibitor of mTOR and exhibits anti-cancer properties.aromatic amine;
biaryl;
hydroxyindoles;
phenols;
primary amino compound;
pyrazolopyrimidine
antineoplastic agent;
mTOR inhibitor
thiamet g
nms-e973NMS-E973: structure in first source
bix 02189
s-1530
crt 0066101CRT 0066101: protein kinase D inhibitor with antineoplastic activity