angelicin profile

Angelicin is a naturally occurring furanocoumarin found in various plants, such as angelica, parsnip, and celery. It exhibits phototoxic and photomutagenic properties, meaning it can cause skin damage when exposed to ultraviolet (UV) light. Angelicin's synthesis involves a complex series of enzymatic reactions in plants. Research focuses on understanding its mechanisms of action, including its ability to interact with DNA and trigger the formation of reactive oxygen species. This understanding is crucial for developing strategies to mitigate its potential health risks, particularly in individuals with photosensitivity. Angelicin's potential applications include its use as a photosensitizer in photodynamic therapy for cancer treatment and as a tool for studying DNA damage and repair mechanisms.'

angelicin: used as tranquillizer; sedative; or anticonvulsant; structure [Medical Subject Headings (MeSH), National Library of Medicine, extracted Dec-2023]

ID Source	ID
PubMed CID	10658
CHEMBL ID	53569
CHEBI ID	28928
SCHEMBL ID	376379
MeSH ID	M0058141

Synonym
2h-furo[2,3-h]chromen-2-one
CHEBI:28928 ,
czz080d7bd ,
unii-czz080d7bd
5-19-04-00447 (beilstein handbook reference)
OPREA1_022970
furo(5',4':7,8)coumarin
brn 0153970
3-(4-hydroxy-5-benzofuranyl)-2-propenoic acid gamma-lactone
hsdb 3554
2h-furo(2,3-h)(1)benzopyran-2-one
2h-furo(2,3-h)-1-benzopyran-2-one
nsc 404563
ccris 4276
furo(2,3-h)coumarin
4-hydroxy-5-benzofuranacrylic acid gamma-lactone
angelicin (coumarin deriv)
2-propenoic acid, 3-(4-hydroxy-5-benzofuranyl)-, delta-lactone
2h-furo[2,3-h]-1-benzopyran-2-one
furo[5',8]coumarin
nsc404563
nsc-404563
angecin
angelicin (coumarin derivative)
523-50-2
angelicin
isopsoralen
C09060
inchi=1/c11h6o3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6
CHEMBL53569 ,
HMS1645D18
furo[2,3-h]chromen-2-one
AKOS006281380
pyrano[6,5-e]benzofuran-2-one
furo[2,3-h]chromen-2-one(angelicin)
bdbm50331545
A829042
2-furo[2,3-h][1]benzopyranone
S3892
2-oxo-(2h)-furo(2,3-h)-1-benzopyran
FT-0603446
LV09401000
niosh/lv0940100
2h-furo(2,3-h)(1)benzopyran-2-one, plus ultraviolet a radiation
angelicin plus ultraviolet a radiation
isopsoralen [hsdb]
furo[2,3-h]benzopyran-2-one
CS-3754
SCHEMBL376379
AC-33978
Q-100592
HY-N0763
furo[5',4':7,8]coumarin
3-(4-hydroxy-5-benzofuranyl)-2-propenoic acid .gamma.-lactone
XDROKJSWHURZGO-UHFFFAOYSA-N
2-propenoic acid, 3-(4-hydroxy-5-benzofuranyl)-, .delta.-lactone
isopsoralin
2h-furo[2,3-h]chromen-2-one #
4-hydroxy-5-benzofuranacrylic acid .gamma.-lactone
furo(5',4',7,8)coumarin
angelecin
mfcd00064930
DTXSID00200321 ,
angelicin, analytical standard
furo[2,3-h]coumarin
angelicin (isopsoralen)
Q2849857
AS-35334
isopsoralen,(s)
A12198
isopsoralen pound>>2-oxo-(2h)-furo(2,3-h)-1-benzopyran
BCP29934
STL564561
CCG-266471
NCGC00388372-01
EN300-6730963
dtxcid00122812
2h-furo(2,3-h)chromen-2-one

Excerpt	Reference	Relevance
"Angelicin is a furocoumarin found in Psoralea corylifolia L. "	( Angelicin regulates LPS-induced inflammation via inhibiting MAPK/NF-κB pathways. Chen, N; Deng, YH; Feng, HH; Gao, HY; Li, RS; Liu, F; Soromou, LW; Sun, GQ, 2013)	3.28
"Angelicin is a member of a well-known class of chemical photosensitizes that have anticancer proper-ties in several cancer cell lines. "	( Angelicin inhibits human lung carcinoma A549 cell growth and migration through regulating JNK and ERK pathways. Deng, Y; He, Y; Huang, C; Jin, M; Li, G; Liu, H; Ren, J; Song, X; Xie, S; Yao, J, 2016)	3.32
"Angelicins are a group of compounds that show marked photobiologic activity on various substrates; some of them have been proposed as potential agents for the photochemotherapy of skin diseases. "	( Chemical basis of the photosensitizing activity of angelicins. Bordin, F; Caffieri, S; Dall'Acqua, F; Guiotto, A; Rodighiero, G; Vedaldi, D, 1984)	1.96
"Angelicin is a congener of 8-MOP which forms only monoadducts."	( DNA repair in human cells containing photoadducts of 8-methoxypsoralen or angelicin. Hanawalt, PC; Kaye, J; Smith, CA, 1980)	1.21

Excerpt	Reference	Relevance
"Treatment with angelicin promoted the proliferation, matrix mineralization and upregulation of osteogenic marker genes including collagen type I α 1 and bone γ‑carboxyglutamate in fetal rat calvarial osteoblasts."	( ERα and Wnt/β‑catenin signaling pathways are involved in angelicin‑dependent promotion of osteogenesis. Cui, Y; Ge, L; Han, J; Liu, B; Pang, J; Yin, X, 2019)	1.1
"Treatment with angelicin and UVA radiation also decreased the number of Thy-1+ and Ia+ dendritic epidermal cells in the treated site."	( Local suppression of contact hypersensitivity in mice by a monofunctional psoralen plus UVA radiation. Alcalay, J; Kripke, ML; Ullrich, SE, 1989)	0.62

Excerpt	Reference	Relevance
" using chromatographic techniques and isolation and purification methods, and to observe the transplanted tumor growth inhibitory effects and adverse reactions of psoralen and isopsoralen in nude rats with osteosarcoma."	( Isolation and purification of psoralen and isopsoralen and their efficacy and safety in the treatment of osteosarcoma in nude rats. Liu, D; Lu, H; Song, F; Tang, P; Zhang, L, 2014)	0.4
" After administration of high doses of psoralen and isopsoralen, toxic reactions such as writhing, lassitude, and hypoactivity were seen."	( Isolation and purification of psoralen and isopsoralen and their efficacy and safety in the treatment of osteosarcoma in nude rats. Liu, D; Lu, H; Song, F; Tang, P; Zhang, L, 2014)	0.4
"Psoralen and isopsoralen have growth inhibitory effects on transplanted tumor in nude rats with osteosarcoma, and can induce tumor cell apoptosis or necrosis, without significant toxic effects."	( Isolation and purification of psoralen and isopsoralen and their efficacy and safety in the treatment of osteosarcoma in nude rats. Liu, D; Lu, H; Song, F; Tang, P; Zhang, L, 2014)	0.4
"Fructus Psoraleae (FP) causes cholestatic liver injury; however, its main toxic constituents that are responsible for causing hepatotoxicity remained undetermined in previous studies."	( Hepatotoxicity induced by psoralen and isopsoralen from Fructus Psoraleae: Wistar rats are more vulnerable than ICR mice. Chen, YY; Jiang, JM; Tan, HS; Tang, LM; Wan, SJ; Wang, Y; Xu, HX; Zhang, H; Zheng, D, 2019)	0.51

Excerpt	Reference	Relevance
"A high-performance liquid chromatographic method was developed and validated for the determination and pharmacokinetic study of oxypeucedanin hydrate and byak-angelicin after oral administration of Angelica dahurica extracts in mongrel dog plasma."	( High-performance liquid chromatographic method for the determination and pharmacokinetic study of oxypeucedanin hydrate and byak-angelicin after oral administration of Angelica dahurica extracts in mongrel dog plasma. Chen, Y; Fan, G; Lin, M; Wen, J; Wu, Y; Xie, Y, 2007)	0.74
" This HPLC method was applied successfully to the pharmacokinetic study of ORI-loaded poly(caprolactone)-poly(ethylene oxide)-poly(caprolactone) copolymer nanoparticles (ORI-PCL-PEO-PCL-NP) in rabbits, given as a single intravenous injection at the dose equivalent to 2mg of ORI/kg, and the pharmacokinetic parameters for ORI were compared with a single intravenous injection of a ORI solution at the same dose."	( An HPLC method for determination of oridonin in rabbits using isopsoralen as an internal standard and its application to pharmacokinetic studies for oridonin-loaded nanoparticles. Feng, N; Liu, Y; Mei, Y; Wei, L; Xu, J; Zhao, J, 2008)	0.35
" The validated method has been successfully applied to a pharmacokinetic study of psoralen and isopsoralen after oral administration of Haigou Pill to rats."	( Simultaneous quantification of psoralen and isopsoralen in rat plasma by ultra-performance liquid chromatography/tandem mass spectrometry and its application to a pharmacokinetic study after oral administration of Haigou Pill. Gao, J; Gu, Y; Liu, C; Si, D; Zeng, Y, 2009)	0.35
" The second aim is to investigate the pharmacokinetic properties of PO, IPO, P and IP after oral administration of Psoralea corylifolia extract (PCE) to rats."	( A UPLC-MS/MS method for in vivo and in vitro pharmacokinetic studies of psoralenoside, isopsoralenoside, psoralen and isopsoralen from Psoralea corylifolia extract. Gao, XM; Liu, YN; Qi, AD; Wang, YF; Xiong, W; Xu, YT; Yan, DM; Zhu, Y, 2014)	0.4
"1% aqueous formic acid was validated according to the criteria in FDA guidelines about bioanalytical method, which was developed to investigate the pharmacokinetic behavior of PO, IPO, P and IP from PCE and the metabolic pathways of PO to P or IPO to IP."	( A UPLC-MS/MS method for in vivo and in vitro pharmacokinetic studies of psoralenoside, isopsoralenoside, psoralen and isopsoralen from Psoralea corylifolia extract. Gao, XM; Liu, YN; Qi, AD; Wang, YF; Xiong, W; Xu, YT; Yan, DM; Zhu, Y, 2014)	0.4
" After oral administration of PCE to rat, pharmacokinetic parameters of these four compounds indicated that in vivo biotransformation may occur between PO and P or IPO and IP."	( A UPLC-MS/MS method for in vivo and in vitro pharmacokinetic studies of psoralenoside, isopsoralenoside, psoralen and isopsoralen from Psoralea corylifolia extract. Gao, XM; Liu, YN; Qi, AD; Wang, YF; Xiong, W; Xu, YT; Yan, DM; Zhu, Y, 2014)	0.4
"This paper developed a rapid, sensitive and selective UPLC-MS/MS method for simultaneous determination of PO, IPO, P and IP from PCE in biological samples, and investigated on their comprehensive in vivo and in vitro pharmacokinetic studies."	( A UPLC-MS/MS method for in vivo and in vitro pharmacokinetic studies of psoralenoside, isopsoralenoside, psoralen and isopsoralen from Psoralea corylifolia extract. Gao, XM; Liu, YN; Qi, AD; Wang, YF; Xiong, W; Xu, YT; Yan, DM; Zhu, Y, 2014)	0.4
" The proliferation rate of osteoblasts was taken as the pharmacodynamic index, and determined by MTT method to draw effect-time curve."	( [Analysis on pharmacokinetics-pharmacodynamics correlation of effective ingredients of Qing'e wan]. Chen, ZP; Li, WD; Liu, L; Wang, H; Weng, ZB; Wu, L; Zhu, XY, 2016)	0.43
" The validated method was successfully applied to the pharmacokinetics (PK) studies of the twenty-one prototypes at pharmacodynamic doses (0."	( Simultaneous determination of multiple components in rat plasma and pharmacokinetic studies at a pharmacodynamic dose of Xian-Ling-Gu-Bao capsule by UPLC-MS/MS. Dai, Y; Dai, ZQ; Gao, MX; Tang, XY; Wu, QC; Xiao, HH; Yao, XS; Yao, ZH; Zeng, JX, 2020)	0.56
" The developed method was applied to evaluating the pharmacokinetic study of 13 bioactive compounds after oral administration of Psoraleae Fructus in rat of different genders."	( Simultaneous characterization of multiple Psoraleae Fructus bioactive compounds in rat plasma by ultra-high-performance liquid chromatography coupled with triple quadrupole mass spectrometry for application in sex-related differences in pharmacokinetics. Cheng, LY; Song, L; Wu, YL; Yang, L; Yu, YL; Zhang, Y; Zhou, K; Zhou, ZX, 2020)	0.56

Excerpt	Reference	Relevance
"Although the absorption rate constants of psoralen and isopsoralen in duodenum were more than that in jejunum and ileum, there was no significance difference between them."	( [Comparative study of absorption kinetics in intestines of rats on Xianlinggubao capsule prepared by different technologies]. Chen, W; Du, S; Li, P; Lu, Y; Ma, Y; Wu, H, 2011)	0.37
" The absorption rate constants of psoralen and isopsoralen in new Xianlinggubao capsules are higher."	( [Comparative study of absorption kinetics in intestines of rats on Xianlinggubao capsule prepared by different technologies]. Chen, W; Du, S; Li, P; Lu, Y; Ma, Y; Wu, H, 2011)	0.37
" The obtained results showed that salt-processed Buguzhi significantly promoted the absorption of psoralen and isopsoralen, and increased the bioavailability of these compounds."	( Evaluation of the influence of salt processing on pharmacokinetics of psoralen and isopsoralen in Psoralea corylifolia L. Cai, Bc; Chen, Zp; Gao, Qq; He, Jy; Li, Wd; Weng, Zb; Wu, Y; Xu, Zs; Yan, Cp; Zhang, Lj; Zhao, Gh, 2016)	0.43

Class	Description
furanocoumarin	Any furochromene that consists of a furan ring fused with a coumarin. The fusion may occur in different ways in give several isomers.
[compound class information is derived from Chemical Entities of Biological Interest (ChEBI), Hastings J, Owen G, Dekker A, Ennis M, Kale N, Muthukrishnan V, Turner S, Swainston N, Mendes P, Steinbeck C. (2016). ChEBI in 2016: Improved services and an expanding collection of metabolites. Nucleic Acids Res]

Protein	Taxonomy	Measurement	Average	Min (ref.)	Avg (ref.)	Max (ref.)	Bioassay(s)
Acetylcholinesterase	Electrophorus electricus (electric eel)	IC50 (µMol)	25.4000	0.0000	0.9453	9.9400	AID1624339
Replicase polyprotein 1a	Severe acute respiratory syndrome-related coronavirus	IC50 (µMol)	150.0000	0.0300	2.2971	9.5100	AID1803390
Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)	IC50 (µMol)	2.5000	0.0001	1.9731	8.0000	AID539405
Amine oxidase [flavin-containing] A	Rattus norvegicus (Norway rat)	IC50 (µMol)	9.0000	0.0007	1.9798	12.5000	AID1624348
Amine oxidase [flavin-containing] A	Homo sapiens (human)	IC50 (µMol)	0.8800	0.0000	2.3789	9.7700	AID1624337
Amine oxidase [flavin-containing] A	Homo sapiens (human)	Ki	0.4600	0.0019	2.3797	10.0000	AID1624340
Amine oxidase [flavin-containing] B	Homo sapiens (human)	IC50 (µMol)	2.7300	0.0000	1.8914	9.5700	AID1624338
Beta-secretase 1	Homo sapiens (human)	IC50 (µMol)	500.0000	0.0006	1.6194	10.0000	AID637774
[prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023]

Process	via Protein(s)	Taxonomy
symbiont-mediated perturbation of host ubiquitin-like protein modification	Replicase polyprotein 1a	Severe acute respiratory syndrome-related coronavirus
negative regulation of transcription by RNA polymerase II	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
positive regulation of transcription by RNA polymerase II	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
cellular response to lipopolysaccharide	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
negative regulation of transcription by RNA polymerase II	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
regulation of transcription by RNA polymerase II	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
transcription by RNA polymerase II	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
apoptotic process	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
inflammatory response	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
canonical NF-kappaB signal transduction	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
JNK cascade	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
negative regulation of gene expression	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
positive regulation of macrophage derived foam cell differentiation	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
positive regulation of lipid storage	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
negative regulation of calcidiol 1-monooxygenase activity	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
negative regulation of vitamin D biosynthetic process	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
negative regulation of cholesterol transport	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
negative regulation of interleukin-12 production	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
response to muscle stretch	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
non-canonical NF-kappaB signal transduction	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
negative regulation of apoptotic process	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
positive regulation of DNA-templated transcription	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
positive regulation of transcription by RNA polymerase II	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
negative regulation of inflammatory response	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
B cell receptor signaling pathway	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
negative regulation of protein metabolic process	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
mammary gland involution	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
positive regulation of transcription initiation by RNA polymerase II	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
cellular response to mechanical stimulus	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
cellular response to nicotine	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
cellular response to interleukin-1	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
cellular response to interleukin-6	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
cellular response to tumor necrosis factor	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
cellular response to dsRNA	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
positive regulation of canonical Wnt signaling pathway	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
cellular response to interleukin-17	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
cellular response to virus	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
antibacterial innate immune response	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
positive regulation of hyaluronan biosynthetic process	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
cellular response to angiotensin	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
positive regulation of miRNA metabolic process	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
cellular response to stress	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
innate immune response	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
response to cytokine	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
biogenic amine metabolic process	Amine oxidase [flavin-containing] A	Homo sapiens (human)
positive regulation of signal transduction	Amine oxidase [flavin-containing] A	Homo sapiens (human)
dopamine catabolic process	Amine oxidase [flavin-containing] A	Homo sapiens (human)
response to xenobiotic stimulus	Amine oxidase [flavin-containing] B	Homo sapiens (human)
response to toxic substance	Amine oxidase [flavin-containing] B	Homo sapiens (human)
response to aluminum ion	Amine oxidase [flavin-containing] B	Homo sapiens (human)
response to selenium ion	Amine oxidase [flavin-containing] B	Homo sapiens (human)
negative regulation of serotonin secretion	Amine oxidase [flavin-containing] B	Homo sapiens (human)
phenylethylamine catabolic process	Amine oxidase [flavin-containing] B	Homo sapiens (human)
substantia nigra development	Amine oxidase [flavin-containing] B	Homo sapiens (human)
response to lipopolysaccharide	Amine oxidase [flavin-containing] B	Homo sapiens (human)
dopamine catabolic process	Amine oxidase [flavin-containing] B	Homo sapiens (human)
response to ethanol	Amine oxidase [flavin-containing] B	Homo sapiens (human)
positive regulation of dopamine metabolic process	Amine oxidase [flavin-containing] B	Homo sapiens (human)
hydrogen peroxide biosynthetic process	Amine oxidase [flavin-containing] B	Homo sapiens (human)
response to corticosterone	Amine oxidase [flavin-containing] B	Homo sapiens (human)
proteolysis	Beta-secretase 1	Homo sapiens (human)
membrane protein ectodomain proteolysis	Beta-secretase 1	Homo sapiens (human)
response to lead ion	Beta-secretase 1	Homo sapiens (human)
protein processing	Beta-secretase 1	Homo sapiens (human)
amyloid-beta formation	Beta-secretase 1	Homo sapiens (human)
amyloid precursor protein catabolic process	Beta-secretase 1	Homo sapiens (human)
positive regulation of neuron apoptotic process	Beta-secretase 1	Homo sapiens (human)
amyloid-beta metabolic process	Beta-secretase 1	Homo sapiens (human)
detection of mechanical stimulus involved in sensory perception of pain	Beta-secretase 1	Homo sapiens (human)
prepulse inhibition	Beta-secretase 1	Homo sapiens (human)
cellular response to copper ion	Beta-secretase 1	Homo sapiens (human)
cellular response to manganese ion	Beta-secretase 1	Homo sapiens (human)
presynaptic modulation of chemical synaptic transmission	Beta-secretase 1	Homo sapiens (human)
signaling receptor ligand precursor processing	Beta-secretase 1	Homo sapiens (human)
cellular response to amyloid-beta	Beta-secretase 1	Homo sapiens (human)
amyloid fibril formation	Beta-secretase 1	Homo sapiens (human)
[Information is prepared from geneontology information from the June-17-2024 release]

Process	via Protein(s)	Taxonomy
RNA-dependent RNA polymerase activity	Replicase polyprotein 1a	Severe acute respiratory syndrome-related coronavirus
cysteine-type endopeptidase activity	Replicase polyprotein 1a	Severe acute respiratory syndrome-related coronavirus
K63-linked deubiquitinase activity	Replicase polyprotein 1a	Severe acute respiratory syndrome-related coronavirus
K48-linked deubiquitinase activity	Replicase polyprotein 1a	Severe acute respiratory syndrome-related coronavirus
transcription cis-regulatory region binding	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
RNA polymerase II transcription regulatory region sequence-specific DNA binding	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
RNA polymerase II cis-regulatory region sequence-specific DNA binding	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
DNA-binding transcription factor activity, RNA polymerase II-specific	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
DNA-binding transcription repressor activity, RNA polymerase II-specific	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
DNA-binding transcription activator activity, RNA polymerase II-specific	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
chromatin binding	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
DNA-binding transcription factor activity	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
transcription coregulator activity	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
protein binding	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
identical protein binding	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
actinin binding	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
protein binding	Amine oxidase [flavin-containing] A	Homo sapiens (human)
primary amine oxidase activity	Amine oxidase [flavin-containing] A	Homo sapiens (human)
aliphatic amine oxidase activity	Amine oxidase [flavin-containing] A	Homo sapiens (human)
monoamine oxidase activity	Amine oxidase [flavin-containing] A	Homo sapiens (human)
flavin adenine dinucleotide binding	Amine oxidase [flavin-containing] A	Homo sapiens (human)
protein binding	Amine oxidase [flavin-containing] B	Homo sapiens (human)
primary amine oxidase activity	Amine oxidase [flavin-containing] B	Homo sapiens (human)
electron transfer activity	Amine oxidase [flavin-containing] B	Homo sapiens (human)
identical protein binding	Amine oxidase [flavin-containing] B	Homo sapiens (human)
aliphatic amine oxidase activity	Amine oxidase [flavin-containing] B	Homo sapiens (human)
monoamine oxidase activity	Amine oxidase [flavin-containing] B	Homo sapiens (human)
flavin adenine dinucleotide binding	Amine oxidase [flavin-containing] B	Homo sapiens (human)
amyloid-beta binding	Beta-secretase 1	Homo sapiens (human)
endopeptidase activity	Beta-secretase 1	Homo sapiens (human)
aspartic-type endopeptidase activity	Beta-secretase 1	Homo sapiens (human)
protein binding	Beta-secretase 1	Homo sapiens (human)
peptidase activity	Beta-secretase 1	Homo sapiens (human)
beta-aspartyl-peptidase activity	Beta-secretase 1	Homo sapiens (human)
enzyme binding	Beta-secretase 1	Homo sapiens (human)
protein serine/threonine kinase binding	Beta-secretase 1	Homo sapiens (human)
[Information is prepared from geneontology information from the June-17-2024 release]

Process	via Protein(s)	Taxonomy
double membrane vesicle viral factory outer membrane	Replicase polyprotein 1a	Severe acute respiratory syndrome-related coronavirus
extracellular region	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
nucleus	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
nucleoplasm	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
cytoplasm	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
mitochondrion	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
cytosol	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
secretory granule lumen	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
specific granule lumen	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
chromatin	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
transcription regulator complex	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
I-kappaB/NF-kappaB complex	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
nucleus	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
cytoplasm	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
NF-kappaB p50/p65 complex	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens (human)
mitochondrion	Amine oxidase [flavin-containing] A	Homo sapiens (human)
mitochondrial outer membrane	Amine oxidase [flavin-containing] A	Homo sapiens (human)
cytosol	Amine oxidase [flavin-containing] A	Homo sapiens (human)
mitochondrion	Amine oxidase [flavin-containing] A	Homo sapiens (human)
mitochondrion	Amine oxidase [flavin-containing] B	Homo sapiens (human)
mitochondrial envelope	Amine oxidase [flavin-containing] B	Homo sapiens (human)
mitochondrial outer membrane	Amine oxidase [flavin-containing] B	Homo sapiens (human)
dendrite	Amine oxidase [flavin-containing] B	Homo sapiens (human)
neuronal cell body	Amine oxidase [flavin-containing] B	Homo sapiens (human)
mitochondrion	Amine oxidase [flavin-containing] B	Homo sapiens (human)
lysosome	Beta-secretase 1	Homo sapiens (human)
endosome	Beta-secretase 1	Homo sapiens (human)
early endosome	Beta-secretase 1	Homo sapiens (human)
late endosome	Beta-secretase 1	Homo sapiens (human)
multivesicular body	Beta-secretase 1	Homo sapiens (human)
endoplasmic reticulum lumen	Beta-secretase 1	Homo sapiens (human)
Golgi apparatus	Beta-secretase 1	Homo sapiens (human)
trans-Golgi network	Beta-secretase 1	Homo sapiens (human)
plasma membrane	Beta-secretase 1	Homo sapiens (human)
synaptic vesicle	Beta-secretase 1	Homo sapiens (human)
cell surface	Beta-secretase 1	Homo sapiens (human)
endosome membrane	Beta-secretase 1	Homo sapiens (human)
membrane	Beta-secretase 1	Homo sapiens (human)
axon	Beta-secretase 1	Homo sapiens (human)
dendrite	Beta-secretase 1	Homo sapiens (human)
neuronal cell body	Beta-secretase 1	Homo sapiens (human)
membrane raft	Beta-secretase 1	Homo sapiens (human)
recycling endosome	Beta-secretase 1	Homo sapiens (human)
Golgi-associated vesicle lumen	Beta-secretase 1	Homo sapiens (human)
hippocampal mossy fiber to CA3 synapse	Beta-secretase 1	Homo sapiens (human)
endosome	Beta-secretase 1	Homo sapiens (human)
plasma membrane	Beta-secretase 1	Homo sapiens (human)
trans-Golgi network	Beta-secretase 1	Homo sapiens (human)
[Information is prepared from geneontology information from the June-17-2024 release]

Assay ID	Title	Year	Journal	Article
AID704341	Phototoxicity in 3.75 J/cm'2 UV-A irradiated human HL60 cells after 72 hrs by MTT assay	2011	Bioorganic & medicinal chemistry, Apr-01, Volume: 19, Issue:7	Pyrrolo[3,4-h]quinolinones a new class of photochemotherapeutic agents.
AID1624340	Competitive inhibition of human recombinant MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 20 mins by Lineweaver-Burk plot analysis	2019	Bioorganic & medicinal chemistry letters, 03-15, Volume: 29, Issue:6	Osthenol, a prenylated coumarin, as a monoamine oxidase A inhibitor with high selectivity.
AID390539	Photocytotoxicity against human JURKAT cells treated 30 mins before 2.5 J/cm'2 UVA irradiation measured after 72 hrs by MTT assay	2008	Bioorganic & medicinal chemistry, Nov-15, Volume: 16, Issue:22	Thiopyrano[2,3-e]indol-2-ones: angelicin heteroanalogues with potent photoantiproliferative activity.
AID415931	Phototoxicity against human LoVo cells exposed to irradiation with 3.75 J/cm'2 UVA light prior to 72 hrs drug exposure by MTT assay	2009	Bioorganic & medicinal chemistry letters, Mar-15, Volume: 19, Issue:6	Pyrano[2,3-e]isoindol-2-ones, new angelicin heteroanalogues.
AID492914	Induction of lipid peroxidation in human Jurkat cells irradiated with 2.5 J/cm'2 assessed as increase in malondialdehyde production after 24 hrs by TBARS assay relative to untreated control	2010	Bioorganic & medicinal chemistry, Jul-01, Volume: 18, Issue:13	Synthesis of pyrrolo[3,2-h]quinolinones with good photochemotherapeutic activity and no DNA damage.
AID492915	Induction of apoptosis in human Jurkat cells assessed as lysosomal dysfunction at 1 uM after 2 hrs post-irradiation with 2.5 J/cm'2 using acridine orange dye by flow cytometry	2010	Bioorganic & medicinal chemistry, Jul-01, Volume: 18, Issue:13	Synthesis of pyrrolo[3,2-h]quinolinones with good photochemotherapeutic activity and no DNA damage.
AID24949	Water solubility of the compound; Not determined	1981	Journal of medicinal chemistry, Feb, Volume: 24, Issue:2	New monofunctional reagents for DNA as possible agents for the photochemotherapy of psoriasis: derivatives of 4,5'-dimethylangelicin.
AID129596	Compound was evaluated for its ability to inhibit DNA synthesis in Ehrlich ascites tumor cells by irradiation (365 nM)	1981	Journal of medicinal chemistry, Feb, Volume: 24, Issue:2	New monofunctional reagents for DNA as possible agents for the photochemotherapy of psoriasis: derivatives of 4,5'-dimethylangelicin.
AID415929	Cytotoxicity against human LoVo cells after 72 hrs by MTT assay	2009	Bioorganic & medicinal chemistry letters, Mar-15, Volume: 19, Issue:6	Pyrano[2,3-e]isoindol-2-ones, new angelicin heteroanalogues.
AID492933	Phototoxicity against human LoVo cells irradiated with 2.5 J/cm'2 after 72 hrs by MTT assay	2010	Bioorganic & medicinal chemistry, Jul-01, Volume: 18, Issue:13	Synthesis of pyrrolo[3,2-h]quinolinones with good photochemotherapeutic activity and no DNA damage.
AID248469	Cytotoxicity against LoVo (human intestinal adenocarcinoma) cell line at 2.5 joule/cm**2 UVA dose	2005	Bioorganic & medicinal chemistry letters, May-02, Volume: 15, Issue:9	Synthesis and photochemotherapeutic activity of thiopyrano[2,3-e]indol-2-ones.
AID390546	Photocytotoxicity against human NCTC 2544 cells treated 30 mins before 3.75 J/cm'2 UVA irradiation measured after 72 hrs by MTT assay	2008	Bioorganic & medicinal chemistry, Nov-15, Volume: 16, Issue:22	Thiopyrano[2,3-e]indol-2-ones: angelicin heteroanalogues with potent photoantiproliferative activity.
AID492920	Induction of apoptosis in human Jurkat cells assessed as induction of loss of membrane potential at 2.5 uM after 4 hrs post-irradiation with 20 J/cm'2 by flow cytometry	2010	Bioorganic & medicinal chemistry, Jul-01, Volume: 18, Issue:13	Synthesis of pyrrolo[3,2-h]quinolinones with good photochemotherapeutic activity and no DNA damage.
AID704347	Phototoxicity in 3.75 J/cm'2 UV-A irradiated human LoVo cells after 72 hrs by MTT assay	2011	Bioorganic & medicinal chemistry, Apr-01, Volume: 19, Issue:7	Pyrrolo[3,4-h]quinolinones a new class of photochemotherapeutic agents.
AID492936	Phototoxicity against human Jurkat cells irradiated with 3.75 J/cm'2 after 72 hrs by MTT assay	2010	Bioorganic & medicinal chemistry, Jul-01, Volume: 18, Issue:13	Synthesis of pyrrolo[3,2-h]quinolinones with good photochemotherapeutic activity and no DNA damage.
AID415927	Phototoxicity against human NCTC-2544 cells exposed to irradiation with 2.5 J/cm'2 UVA light prior to 72 hrs drug exposure by MTT assay	2009	Bioorganic & medicinal chemistry letters, Mar-15, Volume: 19, Issue:6	Pyrano[2,3-e]isoindol-2-ones, new angelicin heteroanalogues.
AID234710	In vivo inhibition of epidermal DNA synthesis in mouse after oral administration relativ to that of 8-MOP	1983	Journal of medicinal chemistry, Jun, Volume: 26, Issue:6	4'-Methylangelicins: new potential agents for the photochemotherapy of psoriasis.
AID54807	Compound was evaluated for the binding parameter by determining rate constant	1984	Journal of medicinal chemistry, Aug, Volume: 27, Issue:8	6-Methylangelicins: a new series of potential photochemotherapeutic agents for the treatment of psoriasis.
AID390540	Photocytotoxicity against human JURKAT cells treated 30 mins before 3.75 J/cm'2 UVA irradiation measured after 72 hrs by MTT assay	2008	Bioorganic & medicinal chemistry, Nov-15, Volume: 16, Issue:22	Thiopyrano[2,3-e]indol-2-ones: angelicin heteroanalogues with potent photoantiproliferative activity.
AID415933	Phototoxicity against human K562 cells exposed to irradiation with 2.5 J/cm'2 UVA light prior to 72 hrs drug exposure by MTT assay	2009	Bioorganic & medicinal chemistry letters, Mar-15, Volume: 19, Issue:6	Pyrano[2,3-e]isoindol-2-ones, new angelicin heteroanalogues.
AID1411730	Inhibition of recombinant human CYP1A1 expressed in baker's yeast-derived microsomes (Sacchrosomes) at 10 uM using 7-ethoxyresorufin substrate by EROD assay relative to control	2018	MedChemComm, Feb-01, Volume: 9, Issue:2	Identification of karanjin isolated from the Indian beech tree as a potent CYP1 enzyme inhibitor with cellular efficacy
AID492923	Induction of apoptosis in human Jurkat cells assessed as induction of loss of membrane potential at 2.5 uM after 2 hrs post-irradiation with 20 J/cm'2 using JC1 staining by FACS	2010	Bioorganic & medicinal chemistry, Jul-01, Volume: 18, Issue:13	Synthesis of pyrrolo[3,2-h]quinolinones with good photochemotherapeutic activity and no DNA damage.
AID1624337	Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 20 mins by spectrophotometric analysis	2019	Bioorganic & medicinal chemistry letters, 03-15, Volume: 29, Issue:6	Osthenol, a prenylated coumarin, as a monoamine oxidase A inhibitor with high selectivity.
AID492938	Cell cycle arrest in human Jurkat cells assessed as accumulation in S phase at 1 uM irradiated with 20 J/cm'2 after 24 hrs by flow cytometry	2010	Bioorganic & medicinal chemistry, Jul-01, Volume: 18, Issue:13	Synthesis of pyrrolo[3,2-h]quinolinones with good photochemotherapeutic activity and no DNA damage.
AID54459	Compound was evaluated for the association constant to an isolated site of DNA	1984	Journal of medicinal chemistry, Aug, Volume: 27, Issue:8	6-Methylangelicins: a new series of potential photochemotherapeutic agents for the treatment of psoriasis.
AID1441750	Inhibition of full length recombinant human ALDH3A1 expressed in Escherichia coli BL21(DE3) assessed as remaining dehydrogenase activity by measuring NAD(P)H level at 10 uM preincubated for 2 mins followed by addition of propionaldehyde as substrate in pr
AID1225511	Cytotoxicity against human A549 cells after 48 hrs by MTT assay	2015	Journal of natural products, Apr-24, Volume: 78, Issue:4	Bioactive Metabolites from the Fruits of Psoralea corylifolia.
AID390537	Photocytotoxicity against human HL-60 cells treated 30 mins before 2.5 J/cm'2 UVA irradiation measured after 72 hrs by MTT assay	2008	Bioorganic & medicinal chemistry, Nov-15, Volume: 16, Issue:22	Thiopyrano[2,3-e]indol-2-ones: angelicin heteroanalogues with potent photoantiproliferative activity.
AID492919	Induction of apoptosis in human Jurkat cells assessed as increase in mitochondrial ROS production at 2.5 uM after 6 hrs post-irradiation with 2.5 J/cm'2 by FACS analysis	2010	Bioorganic & medicinal chemistry, Jul-01, Volume: 18, Issue:13	Synthesis of pyrrolo[3,2-h]quinolinones with good photochemotherapeutic activity and no DNA damage.
AID20131	Rate constant of the photoreaction between compound and DNA.	1983	Journal of medicinal chemistry, Jun, Volume: 26, Issue:6	4'-Methylangelicins: new potential agents for the photochemotherapy of psoriasis.
AID1624348	Inhibition of MAO-A in Sprague-Dawley rat brain mitochondrial fraction after 10 mins in presence of [14C]5-hydroxytryptamine by liquid scintillation analysis	2019	Bioorganic & medicinal chemistry letters, 03-15, Volume: 29, Issue:6	Osthenol, a prenylated coumarin, as a monoamine oxidase A inhibitor with high selectivity.
AID220348	Compound was evaluated for association constant in the calf thymus DNA	1981	Journal of medicinal chemistry, Jul, Volume: 24, Issue:7	Methylangelicins: new potential agents for the photochemotherapy of psoriasis. Structure-activity study on the dark and photochemical interactions with DNA.
AID704344	Phototoxicity in 2.5 J/cm'2 UV-A irradiated human MCF7 cells after 72 hrs by MTT assay	2011	Bioorganic & medicinal chemistry, Apr-01, Volume: 19, Issue:7	Pyrrolo[3,4-h]quinolinones a new class of photochemotherapeutic agents.
AID492913	Binding affinity to UV irradiated pBR322 assessed as strand break by electrophoresis	2010	Bioorganic & medicinal chemistry, Jul-01, Volume: 18, Issue:13	Synthesis of pyrrolo[3,2-h]quinolinones with good photochemotherapeutic activity and no DNA damage.
AID390542	Photocytotoxicity against human HT1080 cells treated 30 mins before 3.75 J/cm'2 UVA irradiation measured after 72 hrs by MTT assay	2008	Bioorganic & medicinal chemistry, Nov-15, Volume: 16, Issue:22	Thiopyrano[2,3-e]indol-2-ones: angelicin heteroanalogues with potent photoantiproliferative activity.
AID491202	Photodamaging activity to bovine serum albumin irradiated with 2.5 J/cm'2 UV light assessed as increase in carbonyl content	2010	Bioorganic & medicinal chemistry, Jul-01, Volume: 18, Issue:13	Synthesis of pyrrolo[3,2-h]quinolinones with good photochemotherapeutic activity and no DNA damage.
AID1324224	Induction of melanin synthesis in mouse B16F10 cells at 50 uM after 48 hrs by spectrophotometric analysis relative to control	2016	Bioorganic & medicinal chemistry, 11-15, Volume: 24, Issue:22	Synthesis and biological evaluation of furocoumarin derivatives on melanin synthesis in murine B16 cells for the treatment of vitiligo.
AID415930	Phototoxicity against human LoVo cells exposed to irradiation with 2.5 J/cm'2 UVA light prior to 72 hrs drug exposure by MTT assay	2009	Bioorganic & medicinal chemistry letters, Mar-15, Volume: 19, Issue:6	Pyrano[2,3-e]isoindol-2-ones, new angelicin heteroanalogues.
AID1441749	Inhibition of full length recombinant human ALDH2 expressed in Escherichia coli assessed as remaining dehydrogenase activity by measuring NAD(P)H level at 10 uM preincubated for 2 mins followed by addition of propionaldehyde as substrate in presence of NA
AID491200	Binding affinity to salmon testes DNA assessed as intercalation by linear dichroism experiment	2010	Bioorganic & medicinal chemistry, Jul-01, Volume: 18, Issue:13	Synthesis of pyrrolo[3,2-h]quinolinones with good photochemotherapeutic activity and no DNA damage.
AID492929	Phototoxicity against human sNCTC-2544 cells irradiated with 2.5 J/cm'2 after 72 hrs by MTT assay	2010	Bioorganic & medicinal chemistry, Jul-01, Volume: 18, Issue:13	Synthesis of pyrrolo[3,2-h]quinolinones with good photochemotherapeutic activity and no DNA damage.
AID704340	Phototoxicity in 2.5 J/cm'2 UV-A irradiated human HL60 cells after 72 hrs by MTT assay	2011	Bioorganic & medicinal chemistry, Apr-01, Volume: 19, Issue:7	Pyrrolo[3,4-h]quinolinones a new class of photochemotherapeutic agents.
AID1247028	Photocytotoxicity against human LoVo cells assessed as growth inhibition at 2.5 J/cm'2 irradiation for 30 mins followed by drug treated for 72 hrs by MTT assay	2015	European journal of medicinal chemistry, Sep-18, Volume: 102	Pyrazolo[3,4-h]quinolines promising photosensitizing agents in the treatment of cancer.
AID226322	Number of nucleotides occluded by a bound furocoumarin molecule	1983	Journal of medicinal chemistry, Jun, Volume: 26, Issue:6	4'-Methylangelicins: new potential agents for the photochemotherapy of psoriasis.
AID1225513	Increase in SIRT1 (unknown origin) deacetylation activity at 10 uM	2015	Journal of natural products, Apr-24, Volume: 78, Issue:4	Bioactive Metabolites from the Fruits of Psoralea corylifolia.
AID492926	Cell cycle arrest in human Jurkat cells assessed as accumulation in G1 phase at 1 uM irradiated with 20 J/cm'2 after 24 hrs by flow cytometry	2010	Bioorganic & medicinal chemistry, Jul-01, Volume: 18, Issue:13	Synthesis of pyrrolo[3,2-h]quinolinones with good photochemotherapeutic activity and no DNA damage.
AID130473	Compound was evaluated for 50% inhibition of DNA synthesis in Ehrlich ascites tumor cells by irradiation (365 nM) at 1.9 x 10e -5M incubated with [3H]thymidine at 37 degree C (p 0.05)	1984	Journal of medicinal chemistry, Aug, Volume: 27, Issue:8	6-Methylangelicins: a new series of potential photochemotherapeutic agents for the treatment of psoriasis.
AID1247024	Photocytotoxicity against human MCF7 cells assessed as growth inhibition at 2.5 J/cm'2 irradiation for 30 mins followed by drug treated for 72 hrs by MTT assay	2015	European journal of medicinal chemistry, Sep-18, Volume: 102	Pyrazolo[3,4-h]quinolines promising photosensitizing agents in the treatment of cancer.
AID415936	Phototoxicity against human Jurkat cells exposed to irradiation with 2.5 J/cm'2 UVA light prior to 72 hrs drug exposure by MTT assay	2009	Bioorganic & medicinal chemistry letters, Mar-15, Volume: 19, Issue:6	Pyrano[2,3-e]isoindol-2-ones, new angelicin heteroanalogues.
AID85578	Inhibition of cell growth after irradiation at UVA dose of 3.2 J/cmE-2 in HT1080 human fibrosarcoma cell line	2003	Bioorganic & medicinal chemistry letters, Aug-18, Volume: 13, Issue:16	Pyrrolo[2,3-h]quinolinones: synthesis and photochemotherapic activity.
AID220351	Compound was evaluated for rate constant in the calf thymus DNA	1981	Journal of medicinal chemistry, Jul, Volume: 24, Issue:7	Methylangelicins: new potential agents for the photochemotherapy of psoriasis. Structure-activity study on the dark and photochemical interactions with DNA.
AID1624341	Selectivity index, ratio of IC50 for human recombinant MAO-B expressed in baculovirus infected BTI insect cells to IC50 for human recombinant MAO-A expressed in baculovirus infected BTI insect cells	2019	Bioorganic & medicinal chemistry letters, 03-15, Volume: 29, Issue:6	Osthenol, a prenylated coumarin, as a monoamine oxidase A inhibitor with high selectivity.
AID704343	Phototoxicity in 3.75 J/cm'2 UV-A irradiated human Jurkat cells after 72 hrs by MTT assay	2011	Bioorganic & medicinal chemistry, Apr-01, Volume: 19, Issue:7	Pyrrolo[3,4-h]quinolinones a new class of photochemotherapeutic agents.
AID1225512	Cytotoxicity against human K562 cells after 48 hrs by MTT assay	2015	Journal of natural products, Apr-24, Volume: 78, Issue:4	Bioactive Metabolites from the Fruits of Psoralea corylifolia.
AID492930	Phototoxicity against human MCF7 cells irradiated with 3.75 J/cm'2 after 72 hrs by MTT assay	2010	Bioorganic & medicinal chemistry, Jul-01, Volume: 18, Issue:13	Synthesis of pyrrolo[3,2-h]quinolinones with good photochemotherapeutic activity and no DNA damage.
AID1624335	Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate assessed as residual activity at 10 uM after 20 mins by spectrophotometric analysis relative to control	2019	Bioorganic & medicinal chemistry letters, 03-15, Volume: 29, Issue:6	Osthenol, a prenylated coumarin, as a monoamine oxidase A inhibitor with high selectivity.
AID704342	Phototoxicity in 2.5 J/cm'2 UV-A irradiated human Jurkat cells after 72 hrs by MTT assay	2011	Bioorganic & medicinal chemistry, Apr-01, Volume: 19, Issue:7	Pyrrolo[3,4-h]quinolinones a new class of photochemotherapeutic agents.
AID129597	Compound was evaluated for its ability to inhibit RNA synthesis in Ehrlich ascites tumor cells by irradiation (365 nM)	1981	Journal of medicinal chemistry, Feb, Volume: 24, Issue:2	New monofunctional reagents for DNA as possible agents for the photochemotherapy of psoriasis: derivatives of 4,5'-dimethylangelicin.
AID492924	Cell cycle arrest in human Jurkat cells assessed as accumulation in subG1 phase at 1 uM irradiated with 20 J/cm'2 after 24 hrs by flow cytometry	2010	Bioorganic & medicinal chemistry, Jul-01, Volume: 18, Issue:13	Synthesis of pyrrolo[3,2-h]quinolinones with good photochemotherapeutic activity and no DNA damage.
AID248195	Cytotoxicity against HL-60 (human fibrosarcoma) cell line at 3.2 joule/cm**2 UVA dose	2005	Bioorganic & medicinal chemistry letters, May-02, Volume: 15, Issue:9	Synthesis and photochemotherapeutic activity of thiopyrano[2,3-e]indol-2-ones.
AID491201	Photodamaging activity to ribonuclease irradiated with 2.5 J/cm'2 UV light assessed as increase in carbonyl content	2010	Bioorganic & medicinal chemistry, Jul-01, Volume: 18, Issue:13	Synthesis of pyrrolo[3,2-h]quinolinones with good photochemotherapeutic activity and no DNA damage.
AID390543	Photocytotoxicity against human LoVo cells treated 30 mins before 2.5 J/cm'2 UVA irradiation measured after 72 hrs by MTT assay	2008	Bioorganic & medicinal chemistry, Nov-15, Volume: 16, Issue:22	Thiopyrano[2,3-e]indol-2-ones: angelicin heteroanalogues with potent photoantiproliferative activity.
AID704348	Phototoxicity in 2.5 J/cm'2 UV-A irradiated human NCTC-2544 cells after 72 hrs by MTT assay	2011	Bioorganic & medicinal chemistry, Apr-01, Volume: 19, Issue:7	Pyrrolo[3,4-h]quinolinones a new class of photochemotherapeutic agents.
AID68590	Compound was evaluated for the inhibition of DNA synthesis in Ehrlich Ascites tumor cells by irradiation (365 nm) at 1.9 x 10 e-5M	1981	Journal of medicinal chemistry, Jul, Volume: 24, Issue:7	Methylangelicins: new potential agents for the photochemotherapy of psoriasis. Structure-activity study on the dark and photochemical interactions with DNA.
AID248007	Cytotoxicity against HL-60 (human fibrosarcoma) cell line; Range 0.4-16 uM	2005	Bioorganic & medicinal chemistry letters, May-02, Volume: 15, Issue:9	Synthesis and photochemotherapeutic activity of thiopyrano[2,3-e]indol-2-ones.
AID492935	Phototoxicity against human K562 cells irradiated with 2.5 J/cm'2 after 72 hrs by MTT assay	2010	Bioorganic & medicinal chemistry, Jul-01, Volume: 18, Issue:13	Synthesis of pyrrolo[3,2-h]quinolinones with good photochemotherapeutic activity and no DNA damage.
AID1441753	Lipophilicity, log P of the compound
AID21528	Solubility in water was determined	1983	Journal of medicinal chemistry, Jun, Volume: 26, Issue:6	4'-Methylangelicins: new potential agents for the photochemotherapy of psoriasis.
AID248238	Cytotoxicity against LoVo (human intestinal adenocarcinoma) cell line; Range 0.4-16 uM	2005	Bioorganic & medicinal chemistry letters, May-02, Volume: 15, Issue:9	Synthesis and photochemotherapeutic activity of thiopyrano[2,3-e]indol-2-ones.
AID619965	Inhibition of NF-KB p50 subunit/DNA interaction after 20 mins by EMSA	2011	European journal of medicinal chemistry, Oct, Volume: 46, Issue:10	Development of a novel furocoumarin derivative inhibiting NF-κB dependent biological functions: design, synthesis and biological effects.
AID637775	Inhibition of recombinant human BACE1 using Rh-EVNLDAEFK as substrate at 500 uM after 60 mins by fluorescence quenching assay	2012	Bioorganic & medicinal chemistry, Jan-15, Volume: 20, Issue:2	Structure-activity relationships for naturally occurring coumarins as β-secretase inhibitor.
AID1247018	Photocytotoxicity against human Jurkat cells assessed as growth inhibition at 2.5 J/cm'2 irradiation for 30 mins followed by drug treated for 72 hrs by MTT assay	2015	European journal of medicinal chemistry, Sep-18, Volume: 102	Pyrazolo[3,4-h]quinolines promising photosensitizing agents in the treatment of cancer.
AID1247023	Photocytotoxicity against human MCF7 cells assessed as growth inhibition at 3.75 J/cm'2 irradiation for 30 mins followed by drug treated for 72 hrs by MTT assay	2015	European journal of medicinal chemistry, Sep-18, Volume: 102	Pyrazolo[3,4-h]quinolines promising photosensitizing agents in the treatment of cancer.
AID539405	Inhibition of NF-KB p50 subunit/DNA interaction after 20 mins by EMSA	2010	Bioorganic & medicinal chemistry, Dec-01, Volume: 18, Issue:23	Virtual screening against nuclear factor κB (NF-κB) of a focus library: Identification of bioactive furocoumarin derivatives inhibiting NF-κB dependent biological functions involved in cystic fibrosis.
AID1247025	Photocytotoxicity against human A549 cells assessed as growth inhibition at 3.75 J/cm'2 irradiation for 30 mins followed by drug treated for 72 hrs by MTT assay	2015	European journal of medicinal chemistry, Sep-18, Volume: 102	Pyrazolo[3,4-h]quinolines promising photosensitizing agents in the treatment of cancer.
AID492921	Induction of apoptosis in human Jurkat cells assessed as induction of loss of membrane potential at 2.5 uM after 2 hrs post-irradiation with 20 J/cm'2 by flow cytometry	2010	Bioorganic & medicinal chemistry, Jul-01, Volume: 18, Issue:13	Synthesis of pyrrolo[3,2-h]quinolinones with good photochemotherapeutic activity and no DNA damage.
AID1247022	Photocytotoxicity against human HL60 cells assessed as growth inhibition at 1.25 J/cm'2 irradiation for 30 mins followed by drug treated for 72 hrs by MTT assay	2015	European journal of medicinal chemistry, Sep-18, Volume: 102	Pyrazolo[3,4-h]quinolines promising photosensitizing agents in the treatment of cancer.
AID248470	Cytotoxicity against LoVo (human intestinal adenocarcinoma) cell line at 3.2 joule/cm**2 UVA dose	2005	Bioorganic & medicinal chemistry letters, May-02, Volume: 15, Issue:9	Synthesis and photochemotherapeutic activity of thiopyrano[2,3-e]indol-2-ones.
AID1624339	Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method	2019	Bioorganic & medicinal chemistry letters, 03-15, Volume: 29, Issue:6	Osthenol, a prenylated coumarin, as a monoamine oxidase A inhibitor with high selectivity.
AID1247021	Photocytotoxicity against human HL60 cells assessed as growth inhibition at 2.5 J/cm'2 irradiation for 30 mins followed by drug treated for 72 hrs by MTT assay	2015	European journal of medicinal chemistry, Sep-18, Volume: 102	Pyrazolo[3,4-h]quinolines promising photosensitizing agents in the treatment of cancer.
AID1624336	Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI insect cells using benzylamine as substrate assessed as residual activity at 10 uM after 30 mins by spectrophotometric analysis relative to control	2019	Bioorganic & medicinal chemistry letters, 03-15, Volume: 29, Issue:6	Osthenol, a prenylated coumarin, as a monoamine oxidase A inhibitor with high selectivity.
AID1624338	Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI insect cells using benzylamine as substrate after 30 mins by spectrophotometric analysis	2019	Bioorganic & medicinal chemistry letters, 03-15, Volume: 29, Issue:6	Osthenol, a prenylated coumarin, as a monoamine oxidase A inhibitor with high selectivity.
AID390544	Photocytotoxicity against human LoVo cells treated 30 mins before 3.75 J/cm'2 UVA irradiation measured after 72 hrs by MTT assay	2008	Bioorganic & medicinal chemistry, Nov-15, Volume: 16, Issue:22	Thiopyrano[2,3-e]indol-2-ones: angelicin heteroanalogues with potent photoantiproliferative activity.
AID21235	Partition coefficient between octanol and water	1983	Journal of medicinal chemistry, Jun, Volume: 26, Issue:6	4'-Methylangelicins: new potential agents for the photochemotherapy of psoriasis.
AID21992	Water solubility (solubility in mol/L)	1981	Journal of medicinal chemistry, Jul, Volume: 24, Issue:7	Methylangelicins: new potential agents for the photochemotherapy of psoriasis. Structure-activity study on the dark and photochemical interactions with DNA.
AID85579	Inhibition of cell growth after irradiation at UVA dose of 6.5 J/cmE-2 in HT1080 human fibrosarcoma cell line	2003	Bioorganic & medicinal chemistry letters, Aug-18, Volume: 13, Issue:16	Pyrrolo[2,3-h]quinolinones: synthesis and photochemotherapic activity.
AID704346	Phototoxicity in 2.5 J/cm'2 UV-A irradiated human LoVo cells after 72 hrs by MTT assay	2011	Bioorganic & medicinal chemistry, Apr-01, Volume: 19, Issue:7	Pyrrolo[3,4-h]quinolinones a new class of photochemotherapeutic agents.
AID637774	Inhibition of recombinant human BACE1 using Rh-EVNLDAEFK as substrate after 60 mins by fluorescence quenching assay	2012	Bioorganic & medicinal chemistry, Jan-15, Volume: 20, Issue:2	Structure-activity relationships for naturally occurring coumarins as β-secretase inhibitor.
AID248471	Cytotoxicity against LoVo (human intestinal adenocarcinoma) cell line at 6.5 joule/cm**2 UVA dose	2005	Bioorganic & medicinal chemistry letters, May-02, Volume: 15, Issue:9	Synthesis and photochemotherapeutic activity of thiopyrano[2,3-e]indol-2-ones.
AID415937	Phototoxicity against human Jurkat cells exposed to irradiation with 3.75 J/cm'2 UVA light prior to 72 hrs drug exposure by MTT assay	2009	Bioorganic & medicinal chemistry letters, Mar-15, Volume: 19, Issue:6	Pyrano[2,3-e]isoindol-2-ones, new angelicin heteroanalogues.
AID54115	Compound was evaluated for the binding parameter by determining the number of nucleotides occluded by a bound angelicin (n)	1984	Journal of medicinal chemistry, Aug, Volume: 27, Issue:8	6-Methylangelicins: a new series of potential photochemotherapeutic agents for the treatment of psoriasis.
AID227032	Frequency of binding sites i.e., number of ligands bound per nucleotide	1983	Journal of medicinal chemistry, Jun, Volume: 26, Issue:6	4'-Methylangelicins: new potential agents for the photochemotherapy of psoriasis.
AID415932	Cytotoxicity against human K562 cells after 72 hrs by MTT assay	2009	Bioorganic & medicinal chemistry letters, Mar-15, Volume: 19, Issue:6	Pyrano[2,3-e]isoindol-2-ones, new angelicin heteroanalogues.
AID1247027	Photocytotoxicity against human LoVo cells assessed as growth inhibition at 3.75 J/cm'2 irradiation for 30 mins followed by drug treated for 72 hrs by MTT assay	2015	European journal of medicinal chemistry, Sep-18, Volume: 102	Pyrazolo[3,4-h]quinolines promising photosensitizing agents in the treatment of cancer.
AID415934	Phototoxicity against human K562 cells exposed to irradiation with 3.75 J/cm'2 UVA light prior to 72 hrs drug exposure by MTT assay	2009	Bioorganic & medicinal chemistry letters, Mar-15, Volume: 19, Issue:6	Pyrano[2,3-e]isoindol-2-ones, new angelicin heteroanalogues.
AID390541	Photocytotoxicity against human HT1080 cells treated 30 mins before 2.5 J/cm'2 UVA irradiation measured after 72 hrs by MTT assay	2008	Bioorganic & medicinal chemistry, Nov-15, Volume: 16, Issue:22	Thiopyrano[2,3-e]indol-2-ones: angelicin heteroanalogues with potent photoantiproliferative activity.
AID1247019	Photocytotoxicity against human Jurkat cells assessed as growth inhibition at 1.25 J/cm'2 irradiation for 30 mins followed by drug treated for 72 hrs by MTT assay	2015	European journal of medicinal chemistry, Sep-18, Volume: 102	Pyrazolo[3,4-h]quinolines promising photosensitizing agents in the treatment of cancer.
AID492932	Phototoxicity against human LoVo cells irradiated with 3.75 J/cm'2 after 72 hrs by MTT assay	2010	Bioorganic & medicinal chemistry, Jul-01, Volume: 18, Issue:13	Synthesis of pyrrolo[3,2-h]quinolinones with good photochemotherapeutic activity and no DNA damage.
AID54251	Association constant to an isolated site calf thymus DNA	1983	Journal of medicinal chemistry, Jun, Volume: 26, Issue:6	4'-Methylangelicins: new potential agents for the photochemotherapy of psoriasis.
AID415928	Phototoxicity against human NCTC-2544 cells exposed to irradiation with 3.75 J/cm'2 UVA light prior to 72 hrs drug exposure by MTT assay	2009	Bioorganic & medicinal chemistry letters, Mar-15, Volume: 19, Issue:6	Pyrano[2,3-e]isoindol-2-ones, new angelicin heteroanalogues.
AID390538	Photocytotoxicity against human HL-60 cells treated 30 mins before 3.75 J/cm'2 UVA irradiation measured after 72 hrs by MTT assay	2008	Bioorganic & medicinal chemistry, Nov-15, Volume: 16, Issue:22	Thiopyrano[2,3-e]indol-2-ones: angelicin heteroanalogues with potent photoantiproliferative activity.
AID415935	Cytotoxicity against human Jurkat cells after 72 hrs by MTT assay	2009	Bioorganic & medicinal chemistry letters, Mar-15, Volume: 19, Issue:6	Pyrano[2,3-e]isoindol-2-ones, new angelicin heteroanalogues.
AID492928	Phototoxicity against human sNCTC-2544 cells irradiated with 3.75 J/cm'2 after 72 hrs by MTT assay	2010	Bioorganic & medicinal chemistry, Jul-01, Volume: 18, Issue:13	Synthesis of pyrrolo[3,2-h]quinolinones with good photochemotherapeutic activity and no DNA damage.
AID492925	Cell cycle arrest in human Jurkat cells assessed as accumulation in G2/M phase at 1 uM irradiated with 20 J/cm'2 after 24 hrs by flow cytometry	2010	Bioorganic & medicinal chemistry, Jul-01, Volume: 18, Issue:13	Synthesis of pyrrolo[3,2-h]quinolinones with good photochemotherapeutic activity and no DNA damage.
AID68591	Compound was evaluated for the inhibition of RNA synthesis in Ehrlich Ascites tumor cells by irradiation (365 nm) at 1.9 x 10 e-5M	1981	Journal of medicinal chemistry, Jul, Volume: 24, Issue:7	Methylangelicins: new potential agents for the photochemotherapy of psoriasis. Structure-activity study on the dark and photochemical interactions with DNA.
AID704349	Phototoxicity in 3.75 J/cm'2 UV-A irradiated human NCTC-2544 cells after 72 hrs by MTT assay	2011	Bioorganic & medicinal chemistry, Apr-01, Volume: 19, Issue:7	Pyrrolo[3,4-h]quinolinones a new class of photochemotherapeutic agents.
AID415926	Cytotoxicity against human NCTC-2544 cells after 72 hrs by MTT assay	2009	Bioorganic & medicinal chemistry letters, Mar-15, Volume: 19, Issue:6	Pyrano[2,3-e]isoindol-2-ones, new angelicin heteroanalogues.
AID492918	Induction of apoptosis in human Jurkat cells assessed as increase in mitochondrial ROS production at 1 uM after 6 hrs post-irradiation with 2.5 J/cm'2 by FACS analysis	2010	Bioorganic & medicinal chemistry, Jul-01, Volume: 18, Issue:13	Synthesis of pyrrolo[3,2-h]quinolinones with good photochemotherapeutic activity and no DNA damage.
AID492937	Phototoxicity against human Jurkat cells irradiated with 2.5 J/cm'2 after 72 hrs by MTT assay	2010	Bioorganic & medicinal chemistry, Jul-01, Volume: 18, Issue:13	Synthesis of pyrrolo[3,2-h]quinolinones with good photochemotherapeutic activity and no DNA damage.
AID704345	Phototoxicity in 3.75 J/cm'2 UV-A irradiated human MCF7 cells after 72 hrs by MTT assay	2011	Bioorganic & medicinal chemistry, Apr-01, Volume: 19, Issue:7	Pyrrolo[3,4-h]quinolinones a new class of photochemotherapeutic agents.
AID134846	In vivo inhibition of epidermal DNA synthesis in mouse after oral administration	1983	Journal of medicinal chemistry, Jun, Volume: 26, Issue:6	4'-Methylangelicins: new potential agents for the photochemotherapy of psoriasis.
AID54116	Compound was evaluated for the frequency of the binding site that is the number of molecules bound to every nucleotide (1/n)	1984	Journal of medicinal chemistry, Aug, Volume: 27, Issue:8	6-Methylangelicins: a new series of potential photochemotherapeutic agents for the treatment of psoriasis.
AID492940	Induction of apoptosis in human Jurkat cells assessed as lysosomal dysfunction at 1 uM after 4 hrs post-irradiation with 2.5 J/cm'2 using acridine orange dye by flow cytometry	2010	Bioorganic & medicinal chemistry, Jul-01, Volume: 18, Issue:13	Synthesis of pyrrolo[3,2-h]quinolinones with good photochemotherapeutic activity and no DNA damage.
AID1441748	Inhibition of full length recombinant human ALDH1A1 expressed in Escherichia coli BL21(DE3) assessed as remaining dehydrogenase activity by measuring NAD(P)H level at 10 uM preincubated for 2 mins followed by addition of propionaldehyde as substrate in pr
AID467954	Antiproliferative activity against mouse EAC cells assessed as ratio of ID50 of compound to ID50 of 8-methoxypsoralen	2009	European journal of medicinal chemistry, Nov, Volume: 44, Issue:11	Scoring function for DNA-drug docking of anticancer and antiparasitic compounds based on spectral moments of 2D lattice graphs for molecular dynamics trajectories.
AID492931	Phototoxicity against human MCF7 cells irradiated with 2.5 J/cm'2 after 72 hrs by MTT assay	2010	Bioorganic & medicinal chemistry, Jul-01, Volume: 18, Issue:13	Synthesis of pyrrolo[3,2-h]quinolinones with good photochemotherapeutic activity and no DNA damage.
AID492916	Induction of apoptosis in human Jurkat cells assessed as lysosomal dysfunction at 2.5 uM after 2 hrs post-irradiation with 2.5 J/cm'2 using acridine orange dye by flow cytometry	2010	Bioorganic & medicinal chemistry, Jul-01, Volume: 18, Issue:13	Synthesis of pyrrolo[3,2-h]quinolinones with good photochemotherapeutic activity and no DNA damage.
AID390545	Photocytotoxicity against human NCTC 2544 cells treated 30 mins before 2.5 J/cm'2 UVA irradiation measured after 72 hrs by MTT assay	2008	Bioorganic & medicinal chemistry, Nov-15, Volume: 16, Issue:22	Thiopyrano[2,3-e]indol-2-ones: angelicin heteroanalogues with potent photoantiproliferative activity.
AID28864	Specific radioactivity of the compound.	1981	Journal of medicinal chemistry, Feb, Volume: 24, Issue:2	New monofunctional reagents for DNA as possible agents for the photochemotherapy of psoriasis: derivatives of 4,5'-dimethylangelicin.
AID492922	Induction of apoptosis in human Jurkat cells assessed as induction of loss of membrane potential at 2.5 uM after 4 hrs post irradiation with 20 J/cm'2 using JC1 staining by FACS	2010	Bioorganic & medicinal chemistry, Jul-01, Volume: 18, Issue:13	Synthesis of pyrrolo[3,2-h]quinolinones with good photochemotherapeutic activity and no DNA damage.
AID248194	Cytotoxicity against HL-60 (human fibrosarcoma) cell line at 2.5 joule/cm**2 UVA dose	2005	Bioorganic & medicinal chemistry letters, May-02, Volume: 15, Issue:9	Synthesis and photochemotherapeutic activity of thiopyrano[2,3-e]indol-2-ones.
AID134847	In vivo inhibition of epidermal DNA synthesis in mouse after topical application	1983	Journal of medicinal chemistry, Jun, Volume: 26, Issue:6	4'-Methylangelicins: new potential agents for the photochemotherapy of psoriasis.
AID492934	Phototoxicity against human K562 cells irradiated with 3.75 J/cm'2 after 72 hrs by MTT assay	2010	Bioorganic & medicinal chemistry, Jul-01, Volume: 18, Issue:13	Synthesis of pyrrolo[3,2-h]quinolinones with good photochemotherapeutic activity and no DNA damage.
AID234711	In vivo inhibition of epidermal DNA synthesis in mouse after topical application relative to that of 8-MOP	1983	Journal of medicinal chemistry, Jun, Volume: 26, Issue:6	4'-Methylangelicins: new potential agents for the photochemotherapy of psoriasis.
AID1247026	Photocytotoxicity against human A549 cells assessed as growth inhibition at 2.5 J/cm'2 irradiation for 30 mins followed by drug treated for 72 hrs by MTT assay	2015	European journal of medicinal chemistry, Sep-18, Volume: 102	Pyrazolo[3,4-h]quinolines promising photosensitizing agents in the treatment of cancer.
AID85577	Inhibition of cell growth after irradiation at UVA dose of 2.6 J/cmE-2 in HT1080 human fibrosarcoma cell line	2003	Bioorganic & medicinal chemistry letters, Aug-18, Volume: 13, Issue:16	Pyrrolo[2,3-h]quinolinones: synthesis and photochemotherapic activity.
AID492917	Induction of apoptosis in human Jurkat cells assessed as lysosomal dysfunction at 2.5 uM after 4 hrs post-irradiation with 2.5 J/cm'2 using acridine orange dye by flow cytometry	2010	Bioorganic & medicinal chemistry, Jul-01, Volume: 18, Issue:13	Synthesis of pyrrolo[3,2-h]quinolinones with good photochemotherapeutic activity and no DNA damage.
AID540299	A screen for compounds that inhibit the MenB enzyme of Mycobacterium tuberculosis	2010	Bioorganic & medicinal chemistry letters, Nov-01, Volume: 20, Issue:21	Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis.
AID588519	A screen for compounds that inhibit viral RNA polymerase binding and polymerization activities	2011	Antiviral research, Sep, Volume: 91, Issue:3	High-throughput screening identification of poliovirus RNA-dependent RNA polymerase inhibitors.
AID1745854	NCATS anti-infectives library activity on HEK293 viability as a counter-qHTS vs the C. elegans viability qHTS	2023	Disease models & mechanisms, 03-01, Volume: 16, Issue:3	In vivo quantitative high-throughput screening for drug discovery and comparative toxicology.
AID1745855	NCATS anti-infectives library activity on the primary C. elegans qHTS viability assay	2023	Disease models & mechanisms, 03-01, Volume: 16, Issue:3	In vivo quantitative high-throughput screening for drug discovery and comparative toxicology.
AID1803390	SARS-CoV PLpro Inhibition Assay from Article 10.3109/14756366.2012.753591: \\Phenolic phytochemical displaying SARS-CoV papain-like protease inhibition from the seeds of Psoralea corylifolia.\\	2014	Journal of enzyme inhibition and medicinal chemistry, Feb, Volume: 29, Issue:1	Phenolic phytochemical displaying SARS-CoV papain-like protease inhibition from the seeds of Psoralea corylifolia.
[information is prepared from bioassay data collected from National Library of Medicine (NLM), extracted Dec-2023]

Timeframe	Studies, This Drug (%)	All Drugs %
pre-1990	51 (23.50)	18.7374
1990's	31 (14.29)	18.2507
2000's	48 (22.12)	29.6817
2010's	72 (33.18)	24.3611
2020's	15 (6.91)	2.80
[information is prepared from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

Publication Type	This drug (%)	All Drugs (%)
Trials	1 (0.45%)	5.53%
Reviews	6 (2.73%)	6.00%
Case Studies	1 (0.45%)	4.05%
Observational	0 (0.00%)	0.25%
Other	212 (96.36%)	84.16%
[information is prepared from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

Substance	Relationship Strength	Studies	Classes	Roles
4-hydroxybenzaldehyde [no description available]	2.11	1	hydroxybenzaldehyde	EC 1.14.17.1 (dopamine beta-monooxygenase) inhibitor; mouse metabolite; plant metabolite
aminolevulinic acid Aminolevulinic Acid: A compound produced from succinyl-CoA and GLYCINE as an intermediate in heme synthesis. It is used as a PHOTOCHEMOTHERAPY for actinic KERATOSIS.. 5-aminolevulinic acid : The simplest delta-amino acid in which the hydrogens at the gamma position are replaced by an oxo group. It is metabolised to protoporphyrin IX, a photoactive compound which accumulates in the skin. Used (in the form of the hydrochloride salt)in combination with blue light illumination for the treatment of minimally to moderately thick actinic keratosis of the face or scalp.	2.6	1	4-oxo monocarboxylic acid; amino acid zwitterion; delta-amino acid	antineoplastic agent; dermatologic drug; Escherichia coli metabolite; human metabolite; mouse metabolite; photosensitizing agent; plant metabolite; prodrug; Saccharomyces cerevisiae metabolite
1-butanol 1-Butanol: A four carbon linear hydrocarbon that has a hydroxy group at position 1.. butan-1-ol : A primary alcohol that is butane in which a hydrogen of one of the methyl groups is substituted by a hydroxy group. It it produced in small amounts in humans by the gut microbes.	2.03	1	alkyl alcohol; primary alcohol; short-chain primary fatty alcohol	human metabolite; mouse metabolite; protic solvent
methane Methane: The simplest saturated hydrocarbon. It is a colorless, flammable gas, slightly soluble in water. It is one of the chief constituents of natural gas and is formed in the decomposition of organic matter. (Grant & Hackh's Chemical Dictionary, 5th ed). methane : A one-carbon compound in which the carbon is attached by single bonds to four hydrogen atoms. It is a colourless, odourless, non-toxic but flammable gas (b.p. -161degreeC).	2.15	1	alkane; gas molecular entity; mononuclear parent hydride; one-carbon compound	bacterial metabolite; fossil fuel; greenhouse gas
coumarin 2H-chromen-2-one: coumarin derivative	8.06	4	coumarins	fluorescent dye; human metabolite; plant metabolite
salicylic acid Scalp: The outer covering of the calvaria. It is composed of several layers: SKIN; subcutaneous connective tissue; the occipitofrontal muscle which includes the tendinous galea aponeurotica; loose connective tissue; and the pericranium (the PERIOSTEUM of the SKULL).	2.6	1	monohydroxybenzoic acid	algal metabolite; antifungal agent; antiinfective agent; EC 1.11.1.11 (L-ascorbate peroxidase) inhibitor; keratolytic drug; plant hormone; plant metabolite
hydroquinone [no description available]	2.11	1	benzenediol; hydroquinones	antioxidant; carcinogenic agent; cofactor; Escherichia coli metabolite; human xenobiotic metabolite; mouse metabolite; skin lightening agent
thioctic acid Thioctic Acid: An octanoic acid bridged with two sulfurs so that it is sometimes also called a pentanoic acid in some naming schemes. It is biosynthesized by cleavage of LINOLEIC ACID and is a coenzyme of oxoglutarate dehydrogenase (KETOGLUTARATE DEHYDROGENASE COMPLEX). It is used in DIETARY SUPPLEMENTS.	2.6	1	dithiolanes; heterocyclic fatty acid; thia fatty acid	fundamental metabolite; geroprotector
palmitic acid Palmitic Acid: A common saturated fatty acid found in fats and waxes including olive oil, palm oil, and body lipids.. hexadecanoic acid : A straight-chain, sixteen-carbon, saturated long-chain fatty acid.	2	1	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
picolinic acid picolinic acid: iron-chelating agent that inhibits DNA synthesis; may interfere with iron-dependent production of stable free organic radical which is essential for ribonucleotide reductase formation of deoxyribonucleotides; RN given refers to parent cpd; structure in Merck Index, 9th ed, #7206. picolinic acid : A pyridinemonocarboxylic acid in which the carboxy group is located at position 2. It is an intermediate in the metabolism of tryptophan.	2.6	1	pyridinemonocarboxylic acid	human metabolite; MALDI matrix material
thiamine thiamine(1+) : A primary alcohol that is 1,3-thiazol-3-ium substituted by (4-amino-2-methylpyrimidin-5-yl)methyl, methyl and 2-hydroxyethyl groups at positions 3, 4 and 5, respectively.	2.6	1	primary alcohol; vitamin B1	Escherichia coli metabolite; human metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite
3-aminobenzamide [no description available]	2.6	1	benzamides; substituted aniline	EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor
pleconaril WIN 63843: structure given in first source	2.6	1
4-(2-aminoethyl)benzenesulfonylfluoride [no description available]	2.6	1
phenytoin [no description available]	2.6	1	imidazolidine-2,4-dione	anticonvulsant; drug allergen; sodium channel blocker; teratogenic agent
tacrine 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.. tacrine : 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.	2.21	1	acridines; aromatic amine	EC 3.1.1.7 (acetylcholinesterase) inhibitor
acetazolamide Acetazolamide: One of the CARBONIC ANHYDRASE INHIBITORS that is sometimes effective against absence seizures. It is sometimes useful also as an adjunct in the treatment of tonic-clonic, myoclonic, and atonic seizures, particularly in women whose seizures occur or are exacerbated at specific times in the menstrual cycle. However, its usefulness is transient often because of rapid development of tolerance. Its antiepileptic effect may be due to its inhibitory effect on brain carbonic anhydrase, which leads to an increased transneuronal chloride gradient, increased chloride current, and increased inhibition. (From Smith and Reynard, Textbook of Pharmacology, 1991, p337)	2.6	1	monocarboxylic acid amide; sulfonamide; thiadiazoles	anticonvulsant; diuretic; EC 4.2.1.1 (carbonic anhydrase) inhibitor
alprenolol Alprenolol: One of the ADRENERGIC BETA-ANTAGONISTS used as an antihypertensive, anti-anginal, and anti-arrhythmic agent.. alprenolol : A secondary alcohol that is propan-2-ol substituted by a 2-allylphenoxy group at position 1 and an isopropylamino group at position 3. It is a beta-adrenergic antagonist used as a antihypertensive, anti-arrhythmia and a sympatholytic agent.	2.6	1	secondary alcohol; secondary amino compound	anti-arrhythmia drug; antihypertensive agent; beta-adrenergic antagonist; sympatholytic agent
amantadine amant: an antiviral compound consisting of an adamantane derivative chemically linked to a water-solube polyanioic matrix; structure in first source	2.6	1	adamantanes; primary aliphatic amine	analgesic; antiparkinson drug; antiviral drug; dopaminergic agent; NMDA receptor antagonist; non-narcotic analgesic
2-aminothiazole 2-aminothiazole: RN given refers to parent cpd; structure. 1,3-thiazol-2-amine : A primary amino compound that is 1,3-thiazole substituted by an amino group at position 2.	2.6	1	1,3-thiazoles; primary amino compound
amodiaquine Amodiaquine: A 4-aminoquinoline compound with anti-inflammatory properties.. amodiaquine : A quinoline having a chloro group at the 7-position and an aryl amino group at the 4-position.	2.6	1	aminoquinoline; organochlorine compound; phenols; secondary amino compound; tertiary amino compound	anticoronaviral agent; antimalarial; drug allergen; EC 2.1.1.8 (histamine N-methyltransferase) inhibitor; non-steroidal anti-inflammatory drug; prodrug
aspirin Aspirin: The prototypical analgesic used in the treatment of mild to moderate pain. It has anti-inflammatory and antipyretic properties and acts as an inhibitor of cyclooxygenase which results in the inhibition of the biosynthesis of prostaglandins. Aspirin also inhibits platelet aggregation and is used in the prevention of arterial and venous thrombosis. (From Martindale, The Extra Pharmacopoeia, 30th ed, p5). acetylsalicylate : A benzoate that is the conjugate base of acetylsalicylic acid, arising from deprotonation of the carboxy group.. acetylsalicylic acid : A member of the class of benzoic acids that is salicylic acid in which the hydrogen that is attached to the phenolic hydroxy group has been replaced by an acetoxy group. A non-steroidal anti-inflammatory drug with cyclooxygenase inhibitor activity.	2.6	1	benzoic acids; phenyl acetates; salicylates	anticoagulant; antipyretic; cyclooxygenase 1 inhibitor; cyclooxygenase 2 inhibitor; drug allergen; EC 1.1.1.188 (prostaglandin-F synthase) inhibitor; geroprotector; non-narcotic analgesic; non-steroidal anti-inflammatory drug; plant activator; platelet aggregation inhibitor; prostaglandin antagonist; teratogenic agent
baclofen [no description available]	2.6	1	amino acid zwitterion; gamma-amino acid; monocarboxylic acid; monochlorobenzenes; primary amino compound	central nervous system depressant; GABA agonist; muscle relaxant
benzamide benzamide : An aromatic amide that consists of benzene bearing a single carboxamido substituent. The parent of the class of benzamides.	2.6	1	benzamides
5-methoxypsoralen 5-Methoxypsoralen: A linear furanocoumarin that has phototoxic and anti-inflammatory properties, with effects similar to METHOXSALEN. It is used in PUVA THERAPY for the treatment of PSORIASIS.. 5-methoxypsoralen : A 5-methoxyfurocoumarin that is psoralen substituted by a methoxy group at position 5.	9.02	14	5-methoxyfurocoumarin; organic heterotricyclic compound; psoralens	hepatoprotective agent; plant metabolite
camostat camostat : A benzoate ester resulting from the formal condensation of the carboxy group of 4-guanidinobenzoic acid with the hydroxy group of 2-(dimethylamino)-2-oxoethyl (4-hydroxyphenyl)acetate. It is a potent inhibitor of the human transmembrane protease serine 2 (TMPRSS2) and its mesylate salt is currently under investigation for its effectiveness in COVID-19 patients.	2.6	1	benzoate ester; carboxylic ester; diester; guanidines; tertiary carboxamide	anti-inflammatory agent; anticoronaviral agent; antifibrinolytic drug; antihypertensive agent; antineoplastic agent; antiviral agent; serine protease inhibitor
camphor, (+-)-isomer [no description available]	2.6	1	bornane monoterpenoid; cyclic monoterpene ketone	plant metabolite
candesartan candesartan: a nonpeptide angiotensin II receptor antagonist. candesartan : A benzimidazolecarboxylic acid that is 1H-benzimidazole-7-carboxylic acid substituted by an ethoxy group at position 2 and a ({2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl}methyl) group at position 1. It is a angiotensin receptor antagonist used for the treatment of hypertension.	2.6	1	benzimidazolecarboxylic acid; biphenylyltetrazole	angiotensin receptor antagonist; antihypertensive agent; environmental contaminant; xenobiotic
cetylpyridinium Cetylpyridinium: Cationic bactericidal surfactant used as a topical antiseptic for skin, wounds, mucous membranes, instruments, etc.; and also as a component in mouthwash and lozenges.	2.6	1	pyridinium ion
chloroxylenol chloroxylenol: topical antiseptic; RN given refers to parent cpd; structure. 4-chloro-3,5-dimethylphenol : A member of the class of phenols that is 3,5-xylenol which is substituted at position 4 by chlorine. It is bactericidal against most Gram-positive bacteria but less effective against Staphylococci and Gram-negative bacteria, and often inactive against Pseudomonas species. It is ineffective against bacterial spores.	2.6	1	monochlorobenzenes; phenols	antiseptic drug; disinfectant; molluscicide
chlorpromazine 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.. chlorpromazine : A substituted phenothiazine in which the ring nitrogen at position 10 is attached to C-3 of an N,N-dimethylpropanamine moiety.	2.6	1	organochlorine compound; phenothiazines; tertiary amine	anticoronaviral agent; antiemetic; dopaminergic antagonist; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; phenothiazine antipsychotic drug
ciprofibrate [no description available]	2.6	1	cyclopropanes; monocarboxylic acid; organochlorine compound	antilipemic drug
5,7-dimethoxycoumarin 5,7-dimethoxycoumarin: has photobiological activity	2.05	1	coumarins
clomipramine Clomipramine: A tricyclic antidepressant similar to IMIPRAMINE that selectively inhibits the uptake of serotonin in the brain. It is readily absorbed from the gastrointestinal tract and demethylated in the liver to form its primary active metabolite, desmethylclomipramine.. clomipramine : A dibenzoazepine that is 10,11-dihydro-5H-dibenzo[b,f]azepine which is substituted by chlorine at position 3 and in which the hydrogen attached to the nitrogen is replaced by a 3-(dimethylamino)propyl group. One of the more sedating tricyclic antidepressants, it is used as the hydrochloride salt for the treatment of depression as well as obsessive-compulsive disorder and phobias.	2.6	1	dibenzoazepine	anticoronaviral agent; antidepressant; EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor; serotonergic antagonist; serotonergic drug; serotonin uptake inhibitor
danthron danthron: structure. chrysazin : A dihydroxyanthraquinone that is anthracene-9,10-dione substituted by hydroxy groups at positions 1 and 8.	2.6	1	dihydroxyanthraquinone	apoptosis inducer; plant metabolite
deferiprone Deferiprone: A pyridone derivative and iron chelator that is used in the treatment of IRON OVERLOAD in patients with THALASSEMIA.. deferiprone : A member of the class of 4-pyridones that is pyridin-4(1H)-one substituted at positions 1 and 2 by methyl groups and at position 3 by a hydroxy group. A lipid-soluble iron-chelator used for treatment of thalassaemia.	2.6	1	4-pyridones	iron chelator; protective agent
dipyridamole Dipyridamole: A phosphodiesterase inhibitor that blocks uptake and metabolism of adenosine by erythrocytes and vascular endothelial cells. Dipyridamole also potentiates the antiaggregating action of prostacyclin. (From AMA Drug Evaluations Annual, 1994, p752). dipyridamole : A pyrimidopyrimidine that is 2,2',2'',2'''-(pyrimido[5,4-d]pyrimidine-2,6-diyldinitrilo)tetraethanol substituted by piperidin-1-yl groups at positions 4 and 8 respectively. A vasodilator agent, it inhibits the formation of blood clots.	2.6	1	piperidines; pyrimidopyrimidine; tertiary amino compound; tetrol	adenosine phosphodiesterase inhibitor; EC 3.5.4.4 (adenosine deaminase) inhibitor; platelet aggregation inhibitor; vasodilator agent
disulfiram [no description available]	2.6	1	organic disulfide; organosulfur acaricide	angiogenesis inhibitor; antineoplastic agent; apoptosis inducer; EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor; EC 3.1.1.1 (carboxylesterase) inhibitor; EC 3.1.1.8 (cholinesterase) inhibitor; EC 5.99.1.2 (DNA topoisomerase) inhibitor; ferroptosis inducer; fungicide; NF-kappaB inhibitor
valproic acid Valproic Acid: A fatty acid with anticonvulsant and anti-manic properties that is used in the treatment of EPILEPSY and BIPOLAR DISORDER. The mechanisms of its therapeutic actions are not well understood. It may act by increasing GAMMA-AMINOBUTYRIC ACID levels in the brain or by altering the properties of VOLTAGE-GATED SODIUM CHANNELS.. valproic acid : A branched-chain saturated fatty acid that comprises of a propyl substituent on a pentanoic acid stem.	2.6	1	branched-chain fatty acid; branched-chain saturated fatty acid	anticonvulsant; antimanic drug; EC 3.5.1.98 (histone deacetylase) inhibitor; GABA agent; neuroprotective agent; psychotropic drug; teratogenic agent
doxazosin Doxazosin: A prazosin-related compound that is a selective alpha-1-adrenergic blocker.. doxazosin : A member of the class of quinazolines that is quinazoline substituted by an amino group at position 4, methoxy groups at positions 6 and 7 and a piperazin-1-yl group at position 2 which in turn is substituted by a 2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl group at position 4. An antihypertensive agent, it is used in the treatment of high blood pressure.	2.6	1	aromatic amine; benzodioxine; monocarboxylic acid amide; N-acylpiperazine; N-arylpiperazine; quinazolines	alpha-adrenergic antagonist; antihyperplasia drug; antihypertensive agent; antineoplastic agent; vasodilator agent
ebselen ebselen : A benzoselenazole that is 1,2-benzoselenazol-3-one carrying an additional phenyl substituent at position 2. Acts as a mimic of glutathione peroxidase.	2.6	1	benzoselenazole	anti-inflammatory drug; antibacterial agent; anticoronaviral agent; antifungal agent; antineoplastic agent; antioxidant; apoptosis inducer; EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor; EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor; EC 1.3.1.8 [acyl-CoA dehydrogenase (NADP(+))] inhibitor; EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor; EC 2.5.1.7 (UDP-N-acetylglucosamine 1-carboxyvinyltransferase) inhibitor; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; EC 3.1.3.25 (inositol-phosphate phosphatase) inhibitor; EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor; EC 3.5.4.1 (cytosine deaminase) inhibitor; EC 5.1.3.2 (UDP-glucose 4-epimerase) inhibitor; enzyme mimic; ferroptosis inhibitor; genotoxin; hepatoprotective agent; neuroprotective agent; radical scavenger
emodin Emodin: Purgative anthraquinone found in several plants, especially RHAMNUS PURSHIANA. It was formerly used as a laxative, but is now used mainly as a tool in toxicity studies.. emodin : A trihydroxyanthraquinone that is 9,10-anthraquinone which is substituted by hydroxy groups at positions 1, 3, and 8 and by a methyl group at position 6. It is present in the roots and barks of numerous plants (particularly rhubarb and buckthorn), moulds, and lichens. It is an active ingredient of various Chinese herbs.	2.05	1	trihydroxyanthraquinone	antineoplastic agent; laxative; plant metabolite; tyrosine kinase inhibitor
etidronate Etidronic Acid: A diphosphonate which affects calcium metabolism. It inhibits ectopic calcification and slows down bone resorption and bone turnover.. etidronic acid : A 1,1-bis(phosphonic acid) that is (ethane-1,1-diyl)bis(phosphonic acid) having a hydroxy substituent at the 1-position. It inhibits the formation, growth, and dissolution of hydroxyapatite crystals by chemisorption to calcium phosphate surfaces.	2.6	1	1,1-bis(phosphonic acid)	antineoplastic agent; bone density conservation agent; chelator
2-hexyloxybenzamide 2-hexyloxybenzamide: structure	2.6	1	aromatic ether; benzamides	antifungal agent
brl 42810 [no description available]	2.6	1	2-aminopurines; acetate ester	antiviral drug; prodrug
fluphenazine [no description available]	2.6	1	N-alkylpiperazine; organofluorine compound; phenothiazines	anticoronaviral agent; dopaminergic antagonist; phenothiazine antipsychotic drug
fluorouracil Fluorouracil: A pyrimidine analog that is an antineoplastic antimetabolite. It interferes with DNA synthesis by blocking the THYMIDYLATE SYNTHETASE conversion of deoxyuridylic acid to thymidylic acid.. 5-fluorouracil : A nucleobase analogue that is uracil in which the hydrogen at position 5 is replaced by fluorine. It is an antineoplastic agent which acts as an antimetabolite - following conversion to the active deoxynucleotide, it inhibits DNA synthesis (by blocking the conversion of deoxyuridylic acid to thymidylic acid by the cellular enzyme thymidylate synthetase) and so slows tumour growth.	2.6	1	nucleobase analogue; organofluorine compound	antimetabolite; antineoplastic agent; environmental contaminant; immunosuppressive agent; radiosensitizing agent; xenobiotic
gabexate Gabexate: A serine proteinase inhibitor used therapeutically in the treatment of pancreatitis, disseminated intravascular coagulation (DIC), and as a regional anticoagulant for hemodialysis. The drug inhibits the hydrolytic effects of thrombin, plasmin, and kallikrein, but not of chymotrypsin and aprotinin.	2.6	1	benzoate ester
glutaral Glutaral: One of the protein CROSS-LINKING REAGENTS that is used as a disinfectant for sterilization of heat-sensitive equipment and as a laboratory reagent, especially as a fixative.. glutaraldehyde : A dialdehyde comprised of pentane with aldehyde functions at C-1 and C-5.	2.6	1	dialdehyde	cross-linking reagent; disinfectant; fixative
fasudil fasudil: intracellular calcium antagonist; structure in first source. fasudil : 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.	2.6	1	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
haloperidol Haloperidol: A phenyl-piperidinyl-butyrophenone that is used primarily to treat SCHIZOPHRENIA and other PSYCHOSES. It is also used in schizoaffective disorder, DELUSIONAL DISORDERS, ballism, and TOURETTE SYNDROME (a drug of choice) and occasionally as adjunctive therapy in INTELLECTUAL DISABILITY and the chorea of HUNTINGTON DISEASE. It is a potent antiemetic and is used in the treatment of intractable HICCUPS. (From AMA Drug Evaluations Annual, 1994, p279). haloperidol : A compound composed of a central piperidine structure with hydroxy and p-chlorophenyl substituents at position 4 and an N-linked p-fluorobutyrophenone moiety.	2.6	1	aromatic ketone; hydroxypiperidine; monochlorobenzenes; organofluorine compound; tertiary alcohol	antidyskinesia agent; antiemetic; dopaminergic antagonist; first generation antipsychotic; serotonergic antagonist
miltefosine miltefosine: hexadecyl phosphocholine derivative of cisplatin; did not substantially activate HIV long terminal repeat; less toxic than cisplatin. miltefosine : A phospholipid that is the hexadecyl monoester of phosphocholine.	2.6	1	phosphocholines; phospholipid	anti-inflammatory agent; anticoronaviral agent; antifungal agent; antineoplastic agent; antiprotozoal drug; apoptosis inducer; immunomodulator; protein kinase inhibitor
hexylresorcinol [no description available]	2.6	1	resorcinols
beta-thujaplicin beta-thujaplicin: structure. beta-thujaplicin : A monoterpenoid that is cyclohepta-2,4,6-trien-1-one substituted by a hydroxy group at position 2 and an isopropyl group at position 4. Isolated from Thuja plicata and Chamaecyparis obtusa, it exhibits antimicrobial activities.	2.6	1	cyclic ketone; enol; monoterpenoid	antibacterial agent; antifungal agent; antineoplastic agent; antiplasmodial drug; plant metabolite
hycanthone Hycanthone: Potentially toxic, but effective antischistosomal agent, it is a metabolite of LUCANTHONE.. hycanthone : A thioxanthen-9-one compound having a hydroxymethyl substituent at the 1-position and a 2-[(diethylamino)ethyl]amino substituent at the 4-position. It was formerly used (particularly as the monomethanesulfonic acid salt) as a schistosomicide for individual or mass treatement of infection with Schistosoma haematobium and S. mansoni, but due to its toxicity and concern about possible carcinogenicity, it has been replaced by other drugs such as praziquantel.	2.6	1	thioxanthenes	mutagen; schistosomicide drug
hydrochlorothiazide Hydrochlorothiazide: A thiazide diuretic often considered the prototypical member of this class. It reduces the reabsorption of electrolytes from the renal tubules. This results in increased excretion of water and electrolytes, including sodium, potassium, chloride, and magnesium. It is used in the treatment of several disorders including edema, hypertension, diabetes insipidus, and hypoparathyroidism.. hydrochlorothiazide : A benzothiadiazine that is 3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide substituted by a chloro group at position 6 and a sulfonamide at 7. It is diuretic used for the treatment of hypertension and congestive heart failure.	2.6	1	benzothiadiazine; organochlorine compound; sulfonamide	antihypertensive agent; diuretic; environmental contaminant; xenobiotic
hydroxyurea [no description available]	2.49	2	one-carbon compound; ureas	antimetabolite; antimitotic; antineoplastic agent; DNA synthesis inhibitor; EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor; genotoxin; immunomodulator; radical scavenger; teratogenic agent
ibuprofen Midol: combination of cinnamedrine, phenacetin, aspirin & caffeine	2.6	1	monocarboxylic acid	antipyretic; cyclooxygenase 1 inhibitor; cyclooxygenase 2 inhibitor; drug allergen; environmental contaminant; geroprotector; non-narcotic analgesic; non-steroidal anti-inflammatory drug; radical scavenger; xenobiotic
indomethacin 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.. indometacin : 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.	2.6	1	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 metabolite; xenobiotic
avapro Irbesartan: A spiro compound, biphenyl and tetrazole derivative that acts as an angiotensin II type 1 receptor antagonist. It is used in the management of HYPERTENSION, and in the treatment of kidney disease.. irbesartan : A biphenylyltetrazole that is an angiotensin II receptor antagonist used mainly for the treatment of hypertension.	2.6	1	azaspiro compound; biphenylyltetrazole	angiotensin receptor antagonist; antihypertensive agent; environmental contaminant; xenobiotic
itraconazole [no description available]	2.6	1	piperazines
khellin Khellin: A vasodilator that also has bronchodilatory action. It has been employed in the treatment of angina pectoris, in the treatment of asthma, and in conjunction with ultraviolet light A, has been tried in the treatment of vitiligo. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1024). khellin : A furanochrome in which the basic tricyclic skeleton is substituted at positions 4 and 9 with methoxy groups and at position 7 with a methyl group. A major constituent of the plant Ammi visnaga it is a herbal folk medicine used for various illnesses, its main effect being as a vasodilator.	4.19	5	furanochromone; organic heterotricyclic compound; oxacycle	anti-asthmatic agent; bronchodilator agent; cardiovascular drug; vasodilator agent
kojic acid [no description available]	2.6	1	4-pyranones; enol; primary alcohol	Aspergillus metabolite; EC 1.10.3.1 (catechol oxidase) inhibitor; EC 1.10.3.2 (laccase) inhibitor; EC 1.13.11.24 (quercetin 2,3-dioxygenase) inhibitor; EC 1.14.18.1 (tyrosinase) inhibitor; EC 1.4.3.3 (D-amino-acid oxidase) inhibitor; NF-kappaB inhibitor; skin lightening agent
lapachol lapachol : A hydroxy-1,4-naphthoquinone that is 1,4-naphthoquinone substituted by hydroxy and 3-methylbut-2-en-1-yl groups at positions 2 and 3, respectively. It is a natural compound that exhibits antibacterial and anticancer properties, first isolated in 1882 from the bark of Tabebuia avellanedae.	2.6	1
loperamide Loperamide: One of the long-acting synthetic ANTIDIARRHEALS; it is not significantly absorbed from the gut, and has no effect on the adrenergic system or central nervous system, but may antagonize histamine and interfere with acetylcholine release locally.. loperamide : A synthetic piperidine derivative, effective against diarrhoea resulting from gastroenteritis or inflammatory bowel disease.	2.6	1	monocarboxylic acid amide; monochlorobenzenes; piperidines; tertiary alcohol	anticoronaviral agent; antidiarrhoeal drug; mu-opioid receptor agonist
loratadine 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.. loratadine : 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.	2.6	1	benzocycloheptapyridine; ethyl ester; N-acylpiperidine; organochlorine compound; tertiary carboxamide	anti-allergic agent; cholinergic antagonist; geroprotector; H1-receptor antagonist
losartan Losartan: An antagonist of ANGIOTENSIN TYPE 1 RECEPTOR with antihypertensive activity due to the reduced pressor effect of ANGIOTENSIN II.. losartan : A biphenylyltetrazole where a 1,1'-biphenyl group is attached at the 5-position and has an additional trisubstituted imidazol-1-ylmethyl group at the 4'-position	2.6	1	biphenylyltetrazole; imidazoles	angiotensin receptor antagonist; anti-arrhythmia drug; antihypertensive agent; endothelin receptor antagonist
4-(dimethylamino)-n-(7-(hydroxyamino)-7-oxoheptyl)benzamide 4-(dimethylamino)-N-(7-(hydroxyamino)-7-oxoheptyl)benzamide: structure in first source. 4-(dimethylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide : A benzamide resulting from the formal condensation of the carboxy group of 4-(dimethylamino)benzoic acid with the amino group of 7-amino-N-hydroxyheptanamide. It is a potent inhibitor of histone deacetylases and induces cell cycle arrest and apoptosis in several human cancer cell lines.	2.6	1	benzamides; hydroxamic acid; secondary carboxamide; tertiary amino compound	antineoplastic agent; apoptosis inducer; EC 3.5.1.98 (histone deacetylase) inhibitor
mafenide Mafenide: A sulfonamide that inhibits the enzyme CARBONIC ANHYDRASE and is used as a topical anti-bacterial agent, especially in burn therapy.	2.6	1	aromatic amine
methazolamide Methazolamide: A carbonic anhydrase inhibitor that is used as a diuretic and in the treatment of glaucoma.	2.6	1	sulfonamide; thiadiazoles
methocarbamol Methocarbamol: A centrally acting muscle relaxant whose mode of action has not been established. It is used as an adjunct in the symptomatic treatment of musculoskeletal conditions associated with painful muscle spasm. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1206). methocarbamol : A racemate comprising equimolar amounts of (R)- and (S)-methocarbamol. A centrally acting skeletal muscle relaxant, it is used as an adjunct in the short-term symptomatic treatment of painful muscle spasm. The (R)-enantiomer is more active than the (S)-enantiomer.. 2-hydroxy-3-(2-methoxyphenoxy)propyl carbamate : A carbamate ester that is glycerol in which one of the primary alcohol groups has been converted to its 2-methoxyphenyl ether while the other has been converted to the corresponding carbamate ester.	2.6	1	aromatic ether; carbamate ester; secondary alcohol
methoxsalen Methoxsalen: A naturally occurring furocoumarin compound found in several species of plants, including Psoralea corylifolia. It is a photoactive substance that forms DNA ADDUCTS in the presence of ultraviolet A irradiation.. methoxsalen : A member of the class of psoralens that is 7H-furo[3,2-g]chromen-7-one in which the 9 position is substituted by a methoxy group. It is a constituent of the fruits of Ammi majus. Like other psoralens, trioxsalen causes photosensitization of the skin. It is administered topically or orally in conjunction with UV-A for phototherapy treatment of vitiligo and severe psoriasis.	6.34	51	aromatic ether; psoralens	antineoplastic agent; cross-linking reagent; dermatologic drug; photosensitizing agent; plant metabolite
methyl methanesulfonate [no description available]	2.38	2	methanesulfonate ester	alkylating agent; apoptosis inducer; carcinogenic agent; genotoxin; mutagen
mitoxantrone Mitoxantrone: An anthracenedione-derived antineoplastic agent.. mitoxantrone : 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.	2.6	1	dihydroxyanthraquinone	analgesic; antineoplastic agent
entinostat [no description available]	2.6	1	benzamides; carbamate ester; primary amino compound; pyridines; substituted aniline	antineoplastic agent; apoptosis inducer; EC 3.5.1.98 (histone deacetylase) inhibitor
ethylmaleimide Ethylmaleimide: A sulfhydryl reagent that is widely used in experimental biochemical studies.	2.6	1	maleimides	anticoronaviral agent; EC 1.3.1.8 [acyl-CoA dehydrogenase (NADP(+))] inhibitor; EC 2.1.1.122 [(S)-tetrahydroprotoberberine N-methyltransferase] inhibitor; EC 2.7.1.1 (hexokinase) inhibitor
clorgyline Clorgyline: An antidepressive agent and monoamine oxidase inhibitor related to PARGYLINE.. clorgyline : An aromatic ether that is the 2,4-dichlorophenyl ether of 3-aminopropan-1-ol in which the nitrogen is substituted by a methyl group and a prop-1-yn-3-yl group. A monoamine oxidase inhibitor, it was formerly used as an antidepressant.	2.21	1	aromatic ether; dichlorobenzene; terminal acetylenic compound; tertiary amino compound	antidepressant; EC 1.4.3.4 (monoamine oxidase) inhibitor
nabumetone Nabumetone: A butanone non-steroidal anti-inflammatory drug and cyclooxygenase-2 (COX2) inhibitor that is used in the management of pain associated with OSTEOARTHRITIS and RHEUMATOID ARTHRITIS.. nabumetone : A methyl ketone that is 2-butanone in which one of the methyl hydrogens at position 4 is replaced by a 6-methoxy-2-naphthyl group. A prodrug that is converted to the active metabolite, 6-methoxy-2-naphthylacetic acid, following oral administration. It is shown to have a slightly lower risk of gastrointestinal side effects than most other non-steroidal anti-inflammatory drugs.	2.6	1	methoxynaphthalene; methyl ketone	cyclooxygenase 2 inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug; prodrug
nafamostat nafamostat: inhibitor of trypsin, plasmin, pancreatic kallikrein, plasma kallikrein & thrombin; strongly inhibits esterolytic activities of C1r & C1 esterase complement-mediated hemolysis; antineoplastic	2.6	1	benzoic acids; guanidines
nevirapine Nevirapine: A potent, non-nucleoside reverse transcriptase inhibitor used in combination with nucleoside analogues for treatment of HIV INFECTIONS and AIDS.. nevirapine : A dipyridodiazepine that is 5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepine which is substituted by methyl, oxo, and cyclopropyl groups at positions 4, 6, and 11, respectively. A non-nucleoside reverse transcriptase inhibitor with activity against HIV-1, it is used in combination with other antiretrovirals for the treatment of HIV infection.	2.6	1	cyclopropanes; dipyridodiazepine	antiviral drug; HIV-1 reverse transcriptase inhibitor
omeprazole Omeprazole: A 4-methoxy-3,5-dimethylpyridyl, 5-methoxybenzimidazole derivative of timoprazole that is used in the therapy of STOMACH ULCERS and ZOLLINGER-ELLISON SYNDROME. The drug inhibits an H(+)-K(+)-EXCHANGING ATPASE which is found in GASTRIC PARIETAL CELLS.. omeprazole : A racemate comprising equimolar amounts of (R)- and (S)-omeprazole.. 5-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole : A member of the class of benzimidazoles that is 1H-benzimidazole which is substituted by a [4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl group at position 2 and a methoxy group at position 5.	2.6	1	aromatic ether; benzimidazoles; pyridines; sulfoxide
osalmide osalmide: structure	2.6	1	organic molecular entity
oxethazaine [no description available]	2.6	1	amino acid amide
palmidrol palmidrol: a cannabinoid receptor-inactive eCB-related molecule used as prophylactic in helping to prevent respiratory viral infection. palmitoyl ethanolamide : An N-(long-chain-acyl)ethanolamine that is the ethanolamide of palmitic (hexadecanoic) acid.	2.6	1	endocannabinoid; N-(long-chain-acyl)ethanolamine; N-(saturated fatty acyl)ethanolamine	anti-inflammatory drug; anticonvulsant; antihypertensive agent; neuroprotective agent
papaverine 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.. papaverine : 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.	2.6	1	benzylisoquinoline alkaloid; dimethoxybenzene; isoquinolines	antispasmodic drug; vasodilator agent
pargyline Pargyline: A monoamine oxidase inhibitor with antihypertensive properties.	2.21	1	aromatic amine
pentoxifylline [no description available]	2.6	1	oxopurine
perhexiline Perhexiline: 2-(2,2-Dicyclohexylethyl)piperidine. Coronary vasodilator used especially for angina of effort. It may cause neuropathy and hepatitis.	2.6	1	piperidines	cardiovascular drug
phenacetin Saridon: contains phenacetin, caffeine, propyphenazone & pyrithyldione	2.08	1	acetamides; aromatic ether	cyclooxygenase 3 inhibitor; non-narcotic analgesic; peripheral nervous system drug
phenazopyridine Phenazopyridine: A local anesthetic that has been used in urinary tract disorders. Its use is limited by problems with toxicity (primarily blood disorders) and potential carcinogenicity.. phenazopyridine : A diaminopyridine that is 2,6-diaminopyridine substituted at position 3 by a phenylazo group. 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.	2.6	1	diaminopyridine; monoazo compound	anticoronaviral agent; carcinogenic agent; local anaesthetic; non-narcotic analgesic
4-phenylbutyric acid 4-phenylbutyric acid: RN refers to the parent cpd. 4-phenylbutyric acid : A monocarboxylic acid the structure of which is that of butyric acid substituted with a phenyl group at C-4. It is a histone deacetylase inhibitor that displays anticancer activity. It inhibits cell proliferation, invasion and migration and induces apoptosis in glioma cells. It also inhibits protein isoprenylation, depletes plasma glutamine, increases production of foetal haemoglobin through transcriptional activation of the gamma-globin gene and affects hPPARgamma activation.	2.6	1	monocarboxylic acid	antineoplastic agent; apoptosis inducer; EC 3.5.1.98 (histone deacetylase) inhibitor; prodrug
phenylmethylsulfonyl fluoride Phenylmethylsulfonyl Fluoride: An enzyme inhibitor that inactivates IRC-50 arvin, subtilisin, and the fatty acid synthetase complex.. phenylmethanesulfonyl fluoride : An acyl fluoride with phenylmethanesulfonyl as the acyl group.	2.6	1	acyl fluoride	serine proteinase inhibitor
pimobendan pimobendan: produces arterial & venous dilatation in dogs; structure given in first source	2.6	1	benzimidazoles; pyridazinone	cardiotonic drug; EC 3.1.4.* (phosphoric diester hydrolase) inhibitor; vasodilator agent
pimpinellin pimpinellin: from Heracleum laciniatum; cause of phototoxicity in patient with vitiligo	6.96	1	furanocoumarin
pj-34 PJ34 : A member of the class of phenanthridines that is 5,6-dihydrophenanthridine substituted at positions 2 and 6 by (N,N-dimethylglycyl)amino and oxo groups, respectively. It is a potent inhibitor of poly(ADP-ribose) polymerases PARP1 and PARP2 (IC50 of 110 nM and 86 nM, respectively) and exhibits anti-cancer, cardioprotective and neuroprotective properties.	2.6	1	phenanthridines; secondary carboxamide; tertiary amino compound	angiogenesis inhibitor; anti-inflammatory agent; antiatherosclerotic agent; antineoplastic agent; apoptosis inducer; cardioprotective agent; EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor; neuroprotective agent
praziquantel azinox: Russian drug	2.6	1	isoquinolines
probenecid Probenecid: The prototypical uricosuric agent. It inhibits the renal excretion of organic anions and reduces tubular reabsorption of urate. Probenecid has also been used to treat patients with renal impairment, and, because it reduces the renal tubular excretion of other drugs, has been used as an adjunct to antibacterial therapy.. probenecid : A sulfonamide in which the nitrogen of 4-sulfamoylbenzoic acid is substituted with two propyl groups.	2.6	1	benzoic acids; sulfonamide	uricosuric drug
probucol Probucol: A drug used to lower LDL and HDL cholesterol yet has little effect on serum-triglyceride or VLDL cholesterol. (From Martindale, The Extra Pharmacopoeia, 30th ed, p993).. probucol : A dithioketal that is propane-2,2-dithiol in which the hydrogens attached to both sulfur atoms are replaced by 3,5-di-tert-butyl-4-hydroxyphenyl groups. An anticholesteremic drug with antioxidant and anti-inflammatory properties, it is used to treat high levels of cholesterol in blood.	2.6	1	dithioketal; polyphenol	anti-inflammatory drug; anticholesteremic drug; antilipemic drug; antioxidant; cardiovascular drug
promazine Promazine: A phenothiazine with actions similar to CHLORPROMAZINE but with less antipsychotic activity. It is primarily used in short-term treatment of disturbed behavior and as an antiemetic.. promazine : A phenothiazine deriative in which the phenothiazine tricycle has a 3-(dimethylaminopropyl) group at the N-10 position.	2.6	1	phenothiazines; tertiary amine	antiemetic; dopaminergic antagonist; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; H1-receptor antagonist; muscarinic antagonist; phenothiazine antipsychotic drug; serotonergic antagonist
promethazine Promethazine: A phenothiazine derivative with histamine H1-blocking, antimuscarinic, and sedative properties. It is used as an antiallergic, in pruritus, for motion sickness and sedation, and also in animals.. promethazine : A tertiary amine that is a substituted phenothiazine in which the ring nitrogen at position 10 is attached to C-3 of an N,N-dimethylpropan-2-amine moiety.	2.6	1	phenothiazines; tertiary amine	anti-allergic agent; anticoronaviral agent; antiemetic; antipruritic drug; H1-receptor antagonist; local anaesthetic; sedative
propranolol 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.. propranolol : 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.	2.6	1	naphthalenes; propanolamine; secondary amine	anti-arrhythmia drug; antihypertensive agent; anxiolytic drug; beta-adrenergic antagonist; environmental contaminant; human blood serum metabolite; vasodilator agent; xenobiotic
rimantadine Rimantadine: An RNA synthesis inhibitor that is used as an antiviral agent in the prophylaxis and treatment of influenza.	2.6	1	alkylamine
rolipram [no description available]	2.6	1	pyrrolidin-2-ones	antidepressant; EC 3.1.4.* (phosphoric diester hydrolase) inhibitor
scriptaid scriptide: provokes translocation of GLUT4 to increase glucose uptake; structure in first source	2.6	1	isoquinolines
sebacic acid sebacic acid : An alpha,omega-dicarboxylic acid that is the 1,8-dicarboxy derivative of octane.	2.6	1	alpha,omega-dicarboxylic acid; dicarboxylic fatty acid	human metabolite; plant metabolite
fenofibrate [no description available]	2.6	1	benzochromenone; delta-lactone; naphtho-alpha-pyrone	platelet aggregation inhibitor; Sir2 inhibitor
imatinib [no description available]	2.6	1	aromatic amine; benzamides; N-methylpiperazine; pyridines; pyrimidines	antineoplastic agent; apoptosis inducer; tyrosine kinase inhibitor
streptonigrin [no description available]	1.99	1	pyridines; quinolone	antimicrobial agent; antineoplastic agent
suprofen Suprofen: An IBUPROFEN-type anti-inflammatory analgesic and antipyretic. It inhibits prostaglandin synthesis and has been proposed as an anti-arthritic.. suprofen : An aromatic ketone that is thiophene substituted at C-2 by a 4-(1-carboxyethyl)benzoyl group.	2.6	1	aromatic ketone; monocarboxylic acid; thiophenes	antirheumatic drug; drug allergen; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug; peripheral nervous system drug
thalidomide Thalidomide: A piperidinyl isoindole originally introduced as a non-barbiturate hypnotic, but withdrawn from the market due to teratogenic effects. It has been reintroduced and used for a number of immunological and inflammatory disorders. Thalidomide displays immunosuppressive and anti-angiogenic activity. It inhibits release of TUMOR NECROSIS FACTOR-ALPHA from monocytes, and modulates other cytokine action.. thalidomide : A racemate comprising equimolar amounts of R- and S-thalidomide.. 2-(2,6-dioxopiperidin-3-yl)-1H-isoindole-1,3(2H)-dione : A dicarboximide that is isoindole-1,3(2H)-dione in which the hydrogen attached to the nitrogen is substituted by a 2,6-dioxopiperidin-3-yl group.	2.6	1	phthalimides; piperidones
ticlopidine Ticlopidine: An effective inhibitor of platelet aggregation commonly used in the placement of STENTS in CORONARY ARTERIES.. ticlopidine : A thienopyridine that is 4,5,6,7-tetrahydrothieno[3,2-c]pyridine in which the hydrogen attached to the nitrogen is replaced by an o-chlorobenzyl group.	2.6	1	monochlorobenzenes; thienopyridine	anticoagulant; fibrin modulating drug; hematologic agent; P2Y12 receptor antagonist; platelet aggregation inhibitor
triamterene Triamterene: A pteridinetriamine compound that inhibits SODIUM reabsorption through SODIUM CHANNELS in renal EPITHELIAL CELLS.. triamterene : Pteridine substituted at positions 2, 4 and 7 with amino groups and at position 6 with a phenyl group. A sodium channel blocker, it is used as a diuretic in the treatment of hypertension and oedema.	2.6	1	pteridines	diuretic; sodium channel blocker
trifluoperazine [no description available]	2.6	1	N-alkylpiperazine; N-methylpiperazine; organofluorine compound; phenothiazines	antiemetic; calmodulin antagonist; dopaminergic antagonist; EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor; EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor; phenothiazine antipsychotic drug
triflupromazine Triflupromazine: A phenothiazine used as an antipsychotic agent and as an antiemetic.. triflupromazine : A member of the class of phenothiazines that is 10H-phenothiazine having a trifluoromethyl subsitituent at the 2-position and a 3-(dimethylamino)propyl group at the N-10 position.	2.6	1	organofluorine compound; phenothiazines; tertiary amine	anticoronaviral agent; antiemetic; dopaminergic antagonist; first generation antipsychotic
trigonelline trigonelline: in hydra among other organisms; RN given refers to hydroxide inner salt; structure. N-methylnicotinic acid : A pyridinium ion consisting of nicotinic acid having a methyl substituent on the pyridine nitrogen.. N-methylnicotinate : An iminium betaine that is the conjugate base of N-methylnicotinic acid, arising from deprotonation of the carboxy group.	2.6	1	alkaloid; iminium betaine	food component; human urinary metabolite; plant metabolite
trimethobenzamide trimethobenzamide: major descriptor (64-84); on-line search BENZAMIDES (64-84); Index Medicus search TRIMETHOBENZAMIDE (64-84); RN given refers to parent cpd. trimethobenzamide : The amide obtained by formal condensation of 3,4,5-trihydroxybenzoic acid with 4-[2-(N,N-dimethylamino)ethoxy]benzylamine. It is used to prevent nausea and vomitting in humans.	2.6	1	benzamides; tertiary amino compound	antiemetic
trimethoprim Trimethoprim: A pyrimidine inhibitor of dihydrofolate reductase, it is an antibacterial related to PYRIMETHAMINE. It is potentiated by SULFONAMIDES and the TRIMETHOPRIM, SULFAMETHOXAZOLE DRUG COMBINATION is the form most often used. It is sometimes used alone as an antimalarial. TRIMETHOPRIM RESISTANCE has been reported.. trimethoprim : An aminopyrimidine antibiotic whose structure consists of pyrimidine 2,4-diamine and 1,2,3-trimethoxybenzene moieties linked by a methylene bridge.	2.6	1	aminopyrimidine; methoxybenzenes	antibacterial drug; diuretic; drug allergen; EC 1.5.1.3 (dihydrofolate reductase) inhibitor; environmental contaminant; xenobiotic
trioxsalen Trioxsalen: Pigmenting photosensitizing agent obtained from several plants, mainly Psoralea corylifolia. It is administered either topically or orally in conjunction with ultraviolet light in the treatment of vitiligo.. lactone : Any cyclic carboxylic ester containing a 1-oxacycloalkan-2-one structure, or an analogue having unsaturation or heteroatoms replacing one or more carbon atoms of the ring.. antipsoriatic : A drug used to treat psoriasis.. trioxsalen : 7H-Furo[3,2-g]chromen-7-one in which positions 2, 5, and 9 are substituted by methyl groups. Like other psoralens, trioxsalen causes photosensitization of the skin. It is administered orally in conjunction with UV-A for phototherapy treatment of vitiligo. After photoactivation it creates interstrand cross-links in DNA, inhibiting DNA synthesis and cell division, and can lead to cell injury; recovery from the cell injury may be followed by increased melanisation of the epidermis.	3.69	10	psoralens	dermatologic drug; photosensitizing agent
tyrphostin a9 [no description available]	2.6	1	alkylbenzene	geroprotector
delavirdine Delavirdine: A potent, non-nucleoside reverse transcriptase inhibitor with activity specific for HIV-1.. delavirdine : The amide resulting from the formal condensation of 5-[(methylsulfonyl)amino]-1H-indole-2-carboxylic acid and 4-amino group of 1-[3-(isopropylamino)pyridin-2-yl]piperazine, delavirdine is a non-nucleoside reverse transcriptase inhibitor with activity specific for HIV-1. Viral resistance emerges rapidly when delavirdine is used alone, so it is therefore used (as the methanesulfonic acid salt) with other antiretrovirals for combination therapy of HIV infection.	2.6	1	aminopyridine; indolecarboxamide; N-acylpiperazine; sulfonamide	antiviral drug; HIV-1 reverse transcriptase inhibitor
vesnarinone [no description available]	2.6	1	organic molecular entity
mitomycin Mitomycin: An antineoplastic antibiotic produced by Streptomyces caespitosus. It is one of the bi- or tri-functional ALKYLATING AGENTS causing cross-linking of DNA and inhibition of DNA synthesis.. mitomycin : A family of aziridine-containing natural products isolated from Streptomyces caespitosus or Streptomyces lavendulae.	2.39	2	mitomycin	alkylating agent; antineoplastic agent
thymidine [no description available]	1.95	1	pyrimidine 2'-deoxyribonucleoside	Escherichia coli metabolite; human metabolite; metabolite; mouse metabolite
idoxuridine [no description available]	2.6	1	organoiodine compound; pyrimidine 2'-deoxyribonucleoside	antiviral drug; DNA synthesis inhibitor
chloramphenicol Amphenicol: Chloramphenicol and its derivatives.	2.6	1	C-nitro compound; carboxamide; diol; organochlorine compound	antibacterial drug; antimicrobial agent; Escherichia coli metabolite; geroprotector; Mycoplasma genitalium metabolite; protein synthesis inhibitor
lysine Lysine: An essential amino acid. It is often added to animal feed.. lysine : A diamino acid that is caproic (hexanoic) acid bearing two amino substituents at positions 2 and 6.. L-lysine : An L-alpha-amino acid; the L-isomer of lysine.	2.6	1	aspartate family amino acid; L-alpha-amino acid zwitterion; L-alpha-amino acid; lysine; organic molecular entity; proteinogenic amino acid	algal metabolite; anticonvulsant; Escherichia coli metabolite; human metabolite; micronutrient; mouse metabolite; nutraceutical; plant metabolite; Saccharomyces cerevisiae metabolite
carbostyril Quinolones: A group of derivatives of naphthyridine carboxylic acid, quinoline carboxylic acid, or NALIDIXIC ACID.. quinolin-2(1H)-one : A quinolone that is 1,2-dihydroquinoline substituted by an oxo group at position 2.	2.42	2	monohydroxyquinoline; quinolone	bacterial xenobiotic metabolite
phenylethyl alcohol Phenylethyl Alcohol: An antimicrobial, antiseptic, and disinfectant that is used also as an aromatic essence and preservative in pharmaceutics and perfumery.. 2-phenylethanol : A primary alcohol that is ethanol substituted by a phenyl group at position 2.	2.6	1	benzenes; primary alcohol	Aspergillus metabolite; fragrance; plant growth retardant; plant metabolite; Saccharomyces cerevisiae metabolite
zoxazolamine Zoxazolamine: A uricosuric and muscle relaxant. Zoxazolamine acts centrally as a muscle relaxant, but the mechanism of its action is not understood.	2.6	1	benzoxazole
cycloheximide Cycloheximide: Antibiotic substance isolated from streptomycin-producing strains of Streptomyces griseus. It acts by inhibiting elongation during protein synthesis.. cycloheximide : A dicarboximide that is 4-(2-hydroxyethyl)piperidine-2,6-dione in which one of the hydrogens attached to the carbon bearing the hydroxy group is replaced by a 3,5-dimethyl-2-oxocyclohexyl group. It is an antibiotic produced by the bacterium Streptomyces griseus.	2.6	1	antibiotic fungicide; cyclic ketone; dicarboximide; piperidine antibiotic; piperidones; secondary alcohol	anticoronaviral agent; bacterial metabolite; ferroptosis inhibitor; neuroprotective agent; protein synthesis inhibitor
ficusin Ficusin: A naturally occurring furocoumarin, found in PSORALEA. After photoactivation with UV radiation, it binds DNA via single and double-stranded cross-linking.. psoralen : The simplest member of the class of psoralens that is 7H-furo[3,2-g]chromene having a keto group at position 7. It has been found in plants like Psoralea corylifolia and Ficus salicifolia.	6.83	79	psoralens	plant metabolite
tubercidin Tubercidin: An antibiotic purine ribonucleoside that readily substitutes for adenosine in the biological system, but its incorporation into DNA and RNA has an inhibitory effect on the metabolism of these nucleic acids.. tubercidin : An N-glycosylpyrrolopyrimidine that is adenosine in which the in the 5-membered ring that is not attached to the ribose moiety is replaced by a carbon. Tubercidin is produced in the culture broth of Streptomyces tubericidus.	2.6	1	antibiotic antifungal agent; N-glycosylpyrrolopyrimidine; ribonucleoside	antimetabolite; antineoplastic agent; bacterial metabolite
cytarabine [no description available]	2.01	1	beta-D-arabinoside; monosaccharide derivative; pyrimidine nucleoside	antimetabolite; antineoplastic agent; antiviral agent; immunosuppressive agent
trifluridine 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). trifluridine : 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.	2.6	1	nucleoside analogue; organofluorine compound; pyrimidine 2'-deoxyribonucleoside	antimetabolite; antineoplastic agent; antiviral drug; EC 2.1.1.45 (thymidylate synthase) inhibitor
histidine Histidine: An essential amino acid that is required for the production of HISTAMINE.. L-histidine : The L-enantiomer of the amino acid histidine.. histidine : An alpha-amino acid that is propanoic acid bearing an amino substituent at position 2 and a 1H-imidazol-4-yl group at position 3.	1.99	1	amino acid zwitterion; histidine; L-alpha-amino acid; polar amino acid zwitterion; proteinogenic amino acid	algal metabolite; Escherichia coli metabolite; human metabolite; micronutrient; mouse metabolite; nutraceutical; Saccharomyces cerevisiae metabolite
visnagin visnagin: from Musineon divaricatum. visnagin : A furanochromone that is furo[3,2-g]chromen-5-one which is substituted at positions 4 and 7 by methoxy and methyl groups, respectively. Found in the toothpick-plant, Ammi visnaga.	3.76	3	aromatic ether; furanochromone; polyketide	anti-inflammatory agent; antihypertensive agent; EC 1.1.1.37 (malate dehydrogenase) inhibitor; phytotoxin; plant metabolite; vasodilator agent
9,10-anthraquinone 9,10-anthraquinone : An anthraquinone that is anthracene in which positions 9 and 10 have been oxidised to carbonyls.	2.6	1	anthraquinone
salicylanilide salicylanilide: RN given refers to parent cpd. salicylanilide : An amide of salicylic acid and of aniline; it is therefore both a salicylamide and an anilide.	2.6	1	benzanilide fungicide; salicylamides; salicylanilides
gramine gramine : An aminoalkylindole that is indole carrying a dimethylaminomethyl substituent at postion 3.	2.6	1	aminoalkylindole; indole alkaloid; tertiary amino compound	antibacterial agent; antiviral agent; plant metabolite; serotonergic antagonist
aminacrine Aminacrine: A highly fluorescent anti-infective dye used clinically as a topical antiseptic and experimentally as a mutagen, due to its interaction with DNA. It is also used as an intracellular pH indicator.. 9-aminoacridine : An aminoacridine that is acridine in which the hydrogen at position 9 is replaced by an amino group. A fluorescent dyd and topical antiseptic agent, it is used (usually as the hydrochloride salt) in eye drops for the treatment of superficial eye infections.	2.6	1	aminoacridines; primary amino compound	acid-base indicator; antiinfective agent; antiseptic drug; fluorescent dye; MALDI matrix material; mutagen
pyronine Pyronine: Xanthene dye used as a bacterial and biological stain. Synonyms: Pyronin; Pyronine G; Pyronine Y. Use also for Pyronine B. which is diethyl-rather than dimethylamino-.. pyronin Y : An organic chloride salt having 6-(dimethylamino)-N,N-dimethyl-3H-xanthen-3-iminium as the cation. Used with methyl green to selectively demonstrate RNA (red) in contrast to DNA (green) with the Unna-Pappenheim method.	1.96	1	iminium salt; organic chloride salt	histological dye
xanthenes Xanthenes: Compounds with three aromatic rings in linear arrangement with an OXYGEN in the center ring.	1.96	1	xanthene
methyl gallate methyl gallate: has both immunosuppressive and phytogenic antineoplastic activities; isolated from Acer saccharinum. methyl 3,4,5-trihydroxybenzoate : A gallate ester obtained by the formal condensation of gallic acid with methanol. It exhibits anti-oxidant, anti-tumor, anti-microbial and anti-inflammatory properties.	2.6	1	gallate ester	anti-inflammatory agent; antioxidant; plant metabolite
monobenzone monobenzone: structure. monobenzone : The monobenzyl ether of hydroquinone. It is used as a topical drug for medical depigmentation.	2.6	1	benzyl ether	allergen; dermatologic drug; melanin synthesis inhibitor
glyoxal [no description available]	1.99	1	dialdehyde	agrochemical; allergen; pesticide; plant growth regulator
pyrroles 1H-pyrrole : A tautomer of pyrrole that has the double bonds at positions 2 and 4.. pyrrole : A five-membered monocyclic heteroarene comprising one NH and four CH units which forms the parent compound of the pyrrole group of compounds. Its five-membered ring structure has three tautomers. A 'closed class'.. azole : Any monocyclic heteroarene consisting of a five-membered ring containing nitrogen. Azoles can also contain one or more other non-carbon atoms, such as nitrogen, sulfur or oxygen.	2.46	2	pyrrole; secondary amine
thiophenes Thiophenes: A monocyclic heteroarene furan in which the oxygen atom is replaced by a sulfur.. thiophenes : Compounds containing at least one thiophene ring.	3.07	1	mancude organic heteromonocyclic parent; monocyclic heteroarene; thiophenes; volatile organic compound	non-polar solvent
scoparone scoparone: structure. scoparone : A member of the class of coumarins that is esculetin in which the two hydroxy groups at positions 6 and 7 are replaced by methoxy groups. It is a major constituent of the Chinese herbal medicine Yin Chen Hao, and exhibits a variety of pharmacological activities such as anti-inflammatory, anti-allergic, and anti-tumor activities.	2.07	1	aromatic ether; coumarins	anti-allergic agent; anti-inflammatory agent; antihypertensive agent; antilipemic drug; immunosuppressive agent; plant metabolite
vanillic acid Vanillic Acid: A flavoring agent. It is the intermediate product in the two-step bioconversion of ferulic acid to vanillin. (J Biotechnol 1996;50(2-3):107-13).. vanillic acid : A monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted by a methoxy group at position 3.	2.03	1	methoxybenzoic acid; monohydroxybenzoic acid	plant metabolite
protocatechualdehyde protocatechualdehyde: found in wheat grains, wheat seedlings, & other plants; RN given refers to parent cpd; see also rancinamycins; structure	2.11	1	dihydroxybenzaldehyde
ethyl acetate ethyl acetate : The acetate ester formed between acetic acid and ethanol.	2.03	1	acetate ester; ethyl ester; volatile organic compound	EC 3.4.19.3 (pyroglutamyl-peptidase I) inhibitor; metabolite; polar aprotic solvent; Saccharomyces cerevisiae metabolite
ditiocarb Ditiocarb: A chelating agent that has been used to mobilize toxic metals from the tissues of humans and experimental animals. It is the main metabolite of DISULFIRAM.. diethyldithiocarbamic acid : A member of the class of dithiocarbamic acids that is diethylcarbamic acid in which both of the oxygens are replaced by sulfur.	2.6	1	dithiocarbamic acids	chelator; copper chelator
catechin Catechin: An antioxidant flavonoid, occurring especially in woody plants as both (+)-catechin and (-)-epicatechin (cis) forms.. catechin : Members of the class of hydroxyflavan that have a flavan-3-ol skeleton and its substituted derivatives.. rac-catechin : A racemate comprising equimolar amounts of (+)- and (-)-catechin. (+)-catechin : The (+)-enantiomer of catechin and a polyphenolic antioxidant plant metabolite.	2.6	1	catechin	antioxidant; plant metabolite
azacitidine Azacitidine: A pyrimidine analogue that inhibits DNA methyltransferase, impairing DNA methylation. It is also an antimetabolite of cytidine, incorporated primarily into RNA. Azacytidine has been used as an antineoplastic agent.. 5-azacytidine : An N-glycosyl-1,3,5-triazine that is 4-amino-1,3,5-triazin-2(1H)-one substituted by a beta-D-ribofuranosyl residue via an N-glycosidic linkage. An antineoplastic agent, it is used in the treatment of myeloid leukaemia.	2.6	1	N-glycosyl-1,3,5-triazine; nucleoside analogue	antineoplastic agent
naphthazarin naphthazarin: fish toxin; isolated for first time from the walnut onigurmi, Juglans mandshurica maxim var. Sieboldiana Makino; structure. naphthazarin : A naphthoquinone that is 1,4-naphthoquinone in which the hydrogens at positions 5 and 8 are replaced by hydroxy groups.	2.17	1	hydroxy-1,4-naphthoquinone	acaricide; antibacterial agent; antineoplastic agent; apoptosis inducer; geroprotector; plant metabolite
lucanthone Lucanthone: One of the SCHISTOSOMICIDES, it has been replaced largely by HYCANTHONE and more recently PRAZIQUANTEL. (From Martindale The Extrapharmacopoeia, 30th ed., p46). lucanthone : A thioxanthen-9-one compound having a methyl substituent at the 1-position and a 2-[(diethylamino)ethyl]amino substituent at the 4-position. Formerly used for the treatment of schistosomiasis. It is a prodrug, being metabolised to hycanthone.	2.6	1	thioxanthenes	adjuvant; antineoplastic agent; EC 5.99.1.2 (DNA topoisomerase) inhibitor; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; mutagen; photosensitizing agent; prodrug; schistosomicide drug
plumbagin plumbagin: a superoxide anion generator. plumbagin : A hydroxy-1,4-naphthoquinone that is 1,4-naphthoquinone in which the hydrogens at positions 2 and 5 are substituted by methyl and hydroxy groups, respectively.	2.17	1	hydroxy-1,4-naphthoquinone; phenols	anticoagulant; antineoplastic agent; immunological adjuvant; metabolite
cepharanthine cepharanthine: isoquinoline alkaloid from tubers of STEPHANIA; stimulates recovery of immunologic function in lymphatic system after administration of antineoplastic agents or x-irradiation. cepharanthine : A bisbenzylisoquinoline alkaloid from tubers of Stephania; stimulates recovery of immunologic function in lymphatic system after administration of antineoplastic agents or x-irradiation.	2.6	1	bisbenzylisoquinoline alkaloid; isoquinolines
aloe emodin aloe emodin: structure distinct from emodin; this does not mean emodin from aloe. Aloe emodin : A dihydroxyanthraquinone that is chrysazin carrying a hydroxymethyl group at position 3. It has been isolated from plant species of the genus Aloe.	2.6	1	aromatic primary alcohol; dihydroxyanthraquinone	antineoplastic agent; plant metabolite
chrysophanic acid chrysophanic acid: RN given refers to parent cpd; structure in Merck, 9th ed, #2260. chrysophanol : A trihydroxyanthraquinone that is chrysazin with a methyl substituent at C-3. It has been isolated from Aloe vera and exhibits antiviral and anti-inflammatory activity.	2.6	1	dihydroxyanthraquinone	anti-inflammatory agent; antiviral agent; plant metabolite
9-(2,3-dihydroxy-3-methylbutoxy)-4-methoxy-7h-furo(3,2-g)(1)benzopyran-7-one 9-(2,3-dihydroxy-3-methylbutoxy)-4-methoxy-7H-furo(3,2-g)(1)benzopyran-7-one: isolated from Angelica dahurica (Umbelliferae); structure in first source	2.77	3	psoralens
imperatorin imperatorin: tumor necrosis factor antagonist; furanocoumarin from West African medicinal plant Clausena anisata; structure in Negwer, 5th ed, #3005. imperatorin : A member of the class of psoralens that is psoralen substituted by a prenyloxy group at position 8. Isolated from Angelica dahurica and Angelica koreana, it acts as a acetylcholinesterase inhibitor.	3.01	4	psoralens	EC 3.1.1.7 (acetylcholinesterase) inhibitor; metabolite
emetine Emetine: The principal alkaloid of ipecac, from the ground roots of Uragoga (or Cephaelis) ipecacuanha or U. acuminata, of the Rubiaceae. It is used as an amebicide in many different preparations and may cause serious cardiac, hepatic, or renal damage and violent diarrhea and vomiting. Emetine inhibits protein synthesis in EUKARYOTIC CELLS but not PROKARYOTIC CELLS.. emetine : A pyridoisoquinoline comprising emetam having methoxy substituents at the 6'-, 7'-, 10- and 11-positions. It is an antiprotozoal agent and emetic. It inhibits SARS-CoV2, Zika and Ebola virus replication and displays antimalarial, antineoplastic and antiamoebic properties.	2.6	1	isoquinoline alkaloid; pyridoisoquinoline	antiamoebic agent; anticoronaviral agent; antiinfective agent; antimalarial; antineoplastic agent; antiprotozoal drug; antiviral agent; autophagy inhibitor; emetic; expectorant; plant metabolite; protein synthesis inhibitor
osthol osthol: from Cnidium monnieri and Angelica pubescens (both Apiaceae); structure given in first source	3.06	4	botanical anti-fungal agent; coumarins	metabolite
flavanone flavanone: RN given refers to cpd with unspecified isomeric designation; structure in first source. flavanone : The simplest member of the class of flavanones that consists of flavan bearing an oxo substituent at position 4.	2.6	1	flavanones
phloretic acid phloretic acid: structure. N-hydroxysuccinimide ester : An ester of N-hydroxysuccinimide.. phloretic acid : A hydroxy monocarboxylic acid consisting of propionic acid having a 4-hydroxyphenyl group at the 3-position.	2.6	1	hydroxy monocarboxylic acid	plant metabolite
oleanolic acid [no description available]	2.6	1	hydroxy monocarboxylic acid; pentacyclic triterpenoid	plant metabolite
physcione physcione: structure. physcion : A dihydroxyanthraquinone that is 9,10-anthraquinone bearing hydroxy substituents at positions 1 and 8, a methoxy group at position 3, and a methyl group at position 6. It has been widely isolated and characterised from both terrestrial and marine sources.	2.05	1	dihydroxyanthraquinone	anti-inflammatory agent; antibacterial agent; antifungal agent; antineoplastic agent; apoptosis inducer; hepatoprotective agent; metabolite
herniarin herniarin: methoxy analog of umbelliferone; structure. herniarin : A member of the class of coumarins that is coumarin substituted by a methoxy group at position 7.	2.07	1	coumarins	fluorochrome
diperodon diperodon: RN given refers to parent cpd; structure given in first source	2.6	1	carbamate ester
megestrol acetate [no description available]	2.6	1	20-oxo steroid; 3-oxo-Delta(4) steroid; acetate ester; steroid ester	antineoplastic agent; appetite enhancer; contraceptive drug; progestin; synthetic oral contraceptive
alpha-naphthoflavone alpha-naphthoflavone: inhibits P4501A1 and P4501A2; stimulates some activities of P4503A4. alpha-naphthoflavone : An extended flavonoid resulting from the formal fusion of a benzene ring with the h side of flavone. A synthetic compound, it is an inhibitor of aromatase (EC 1.14.14.14).	2.17	1	extended flavonoid; naphtho-gamma-pyrone; organic heterotricyclic compound	aryl hydrocarbon receptor agonist; aryl hydrocarbon receptor antagonist; EC 1.14.14.14 (aromatase) inhibitor
acetylcysteine N-acetyl-L-cysteine : An N-acetyl-L-amino acid that is the N-acetylated derivative of the natural amino acid L-cysteine.	2.6	1	acetylcysteine; L-cysteine derivative; N-acetyl-L-amino acid	antidote to paracetamol poisoning; antiinfective agent; antioxidant; antiviral drug; ferroptosis inhibitor; geroprotector; human metabolite; mucolytic; radical scavenger; vulnerary
Berberine chloride (TN) [no description available]	2.17	1	organic molecular entity
hydroxychloroquine sulfate [no description available]	2.6	1
ethambutol Ethambutol: An antitubercular agent that inhibits the transfer of mycolic acids into the cell wall of the tubercle bacillus. It may also inhibit the synthesis of spermidine in mycobacteria. The action is usually bactericidal, and the drug can penetrate human cell membranes to exert its lethal effect. (From Smith and Reynard, Textbook of Pharmacology, 1992, p863). ethambutol : An ethylenediamine derivative that is ethane-1,2-diamine in which one hydrogen attached to each of the nitrogens is sutstituted by a 1-hydroxybutan-2-yl group (S,S-configuration). It is a bacteriostatic antimycobacterial drug, effective against Mycobacterium tuberculosis and some other mycobacteria. It is used (as the dihydrochloride salt) in combination with other antituberculous drugs in the treatment of pulmonary and extrapulmonary tuberculosis; resistant strains of M. tuberculosis are readily produced if ethambutol is used alone.	2.6	1	ethanolamines; ethylenediamine derivative	antitubercular agent; environmental contaminant; xenobiotic
metformin hydrochloride metformin hydrochloride : A hydrochloride resulting from the reaction of metformin with one molar equivalent of hydrogen chloride.	2.6	1	hydrochloride	environmental contaminant; hypoglycemic agent; xenobiotic
antimycin a [no description available]	2.6	1	benzamides; formamides; macrodiolide; phenols	antifungal agent; mitochondrial respiratory-chain inhibitor; piscicide
5,5'-dimethyl-2,2'-bipyridyl 5,5'-dimethyl-2,2'-bipyridyl: structure in first source	2.6	1	bipyridines
dichlorobenzyl alcohol 2,4-dichlorobenzyl alcohol : A member of the class of benzyl alcohols that is benzyl alcohol in which the hydrogens at positions 2 and 4 are replaced by chlorines.	2.6	1	benzyl alcohols; dichlorobenzene	antiseptic drug
aviprin aviprin: isolated from Angelica dahurica; structure in first source	2.07	1	furanocoumarin	metabolite
stavudine Stavudine: A dideoxynucleoside analog that inhibits reverse transcriptase and has in vitro activity against HIV.. stavudine : A nucleoside analogue obtained by formal dehydration across positions 2 and 3 of thymidine. An inhibitor of HIV-1 reverse transcriptase	2.6	1	dihydrofuran; nucleoside analogue; organic molecular entity	antimetabolite; antiviral agent; EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor
dideoxyadenosine Dideoxyadenosine: A dideoxynucleoside compound in which the 3'-hydroxy group on the sugar moiety has been replaced by a hydrogen. This modification prevents the formation of phosphodiester linkages which are needed for the completion of nucleic acid chains. The compound is an inhibitor of HIV replication, acting as a chain-terminator of viral DNA by binding to reverse transcriptase. Its principal side effect is nephrotoxicity. In vivo, dideoxyadenosine is rapidly metabolized to DIDANOSINE (ddI) by enzymatic deamination; ddI is then converted to dideoxyinosine monophosphate and ultimately to dideoxyadenosine triphosphate, the putative active metabolite.	2.6	1	adenosines; purine 2',3'-dideoxyribonucleoside	EC 3.5.4.4 (adenosine deaminase) inhibitor; EC 4.6.1.1 (adenylate cyclase) inhibitor
vidarabine adenine arabinoside : A purine nucleoside in which adenine is attached to arabinofuranose via a beta-N(9)-glycosidic bond.	2.6	1	beta-D-arabinoside; purine nucleoside	antineoplastic agent; bacterial metabolite; nucleoside antibiotic
acetoxyacetylaminofluorene Acetoxyacetylaminofluorene: An alkylating agent that forms DNA ADDUCTS at the C-8 position in GUANINE, resulting in single strand breaks. It has demonstrated carcinogenic action.. N-acetoxy-2-acetamidofluorene : A 2-acetamidofluorene compound in which the parent 2-acetamidofluorene is substituted on nitrogen by an acetoxy group.	1.96	1	2-acetamidofluorenes	carcinogenic agent; mutagen
3-deazaadenosine 3-deazaadenosine: RN given refers to parent cpd.	2.6	1
palladium Palladium: A chemical element having an atomic weight of 106.4, atomic number of 46, and the symbol Pd. It is a white, ductile metal resembling platinum, and following it in abundance and importance of applications. It is used in dentistry in the form of gold, silver, and copper alloys.. palladium : Chemical element (nickel group element atom) with atomic number 46.	7.07	1	metal allergen; nickel group element atom; platinum group metal atom
zalcitabine Zalcitabine: A dideoxynucleoside compound in which the 3'-hydroxy group on the sugar moiety has been replaced by a hydrogen. This modification prevents the formation of phosphodiester linkages which are needed for the completion of nucleic acid chains. The compound is a potent inhibitor of HIV replication at low concentrations, acting as a chain-terminator of viral DNA by binding to reverse transcriptase. Its principal toxic side effect is axonal degeneration resulting in peripheral neuropathy.. zalcitabine : A pyrimidine 2',3'-dideoxyribonucleoside compound having cytosine as the nucleobase.	2.6	1	pyrimidine 2',3'-dideoxyribonucleoside	antimetabolite; antiviral drug; HIV-1 reverse transcriptase inhibitor
ancitabine Ancitabine: Congener of CYTARABINE that is metabolized to cytarabine and thereby maintains a more constant antineoplastic action.. ancitabine : An organic heterotricyclic compound resulting from the formal condensation of the oxo group of cytidine to the 2' position with loss of water to give the corresponding cyclic ether. A prodrug, it is metabolised to the antineoplastic agent cytarabine, so is used to maintain a more constant antineoplastic action.	2.6	1	diol; organic heterotricyclic compound	antimetabolite; antineoplastic agent; prodrug
chloropyramine chloropyramine: RN given refers to parent cpd; structure	2.6	1	aminopyridine
levamisole Levamisole: An antihelminthic drug that has been tried experimentally in rheumatic disorders where it apparently restores the immune response by increasing macrophage chemotaxis and T-lymphocyte function. Paradoxically, this immune enhancement appears to be beneficial in rheumatoid arthritis where dermatitis, leukopenia, and thrombocytopenia, and nausea and vomiting have been reported as side effects. (From Smith and Reynard, Textbook of Pharmacology, 1991, p435-6). levamisole : A 6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole that has S configuration. It is used (generally as the monohydrochloride salt) to treat parasitic worm infections in pigs, sheep and cattle and was formerly used in humans as an adjuvant to chemotherapy for the treatment of various cancers. It is also widely used as an adulterant to coccaine.	2.6	1	6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole	antinematodal drug; antirheumatic drug; EC 3.1.3.1 (alkaline phosphatase) inhibitor; immunological adjuvant; immunomodulator
n'-nitrosonornicotine N'-nitrosonornicotine: structure; a potent carcinogen in laboratory animals	2.6	1	pyridines; pyrrolidines
daunorubicin Daunorubicin: A very toxic anthracycline aminoglycoside antineoplastic isolated from Streptomyces peucetius and others, used in treatment of LEUKEMIA and other NEOPLASMS.. anthracycline : Anthracyclines are polyketides that have a tetrahydronaphthacenedione ring structure attached by a glycosidic linkage to the amino sugar daunosamine.. daunorubicin : A natural product found in Actinomadura roseola.	2.6	1	aminoglycoside antibiotic; anthracycline; p-quinones; tetracenequinones	antineoplastic agent; bacterial metabolite
phenyl acetate phenyl acetate: The ester formed between phenol and acetic acid. Don't confuse with phenylacetic acid derivatives listed under PHENYLACETATES.. phenyl acetate : An acetate ester obtained by the formal condensation of phenol with acetic acid.	2.03	1	benzenes; phenyl acetates
oxypeucadanin, (s)-(-)-isomer [no description available]	2.52	2	epoxide; furanocoumarin; lactone	plant metabolite
toloxatone toloxatone: oxazolidinone derivative; psychotropic drug; structure. toloxatone : A racemate consisting of equimolar amounts of (R)- and (S)-toloxatone. It is a reversible monoamine oxidase A inhibitor and antidepressant.. 5-(hydroxymethyl)-3-(3-methylphenyl)-1,3-oxazolidin-2-one : A member of the class of oxazolidinones that is 5-(hydroxymethyl)-1,3-oxazolidin-2-one substituted by a 3-methylphenyl group at position 3.	2.21	1	oxazolidinone; primary alcohol; toluenes
zidovudine Zidovudine: A dideoxynucleoside compound in which the 3'-hydroxy group on the sugar moiety has been replaced by an azido group. This modification prevents the formation of phosphodiester linkages which are needed for the completion of nucleic acid chains. The compound is a potent inhibitor of HIV replication, acting as a chain-terminator of viral DNA during reverse transcription. It improves immunologic function, partially reverses the HIV-induced neurological dysfunction, and improves certain other clinical abnormalities associated with AIDS. Its principal toxic effect is dose-dependent suppression of bone marrow, resulting in anemia and leukopenia.. zidovudine : A pyrimidine 2',3'-dideoxyribonucleoside compound having a 3'-azido substituent and thymine as the nucleobase.	2.6	1	azide; pyrimidine 2',3'-dideoxyribonucleoside	antimetabolite; antiviral drug; HIV-1 reverse transcriptase inhibitor
ribavirin Rebetron: Rebetron is tradename	2.6	1	1-ribosyltriazole; aromatic amide; monocarboxylic acid amide; primary carboxamide	anticoronaviral agent; antiinfective agent; antimetabolite; antiviral agent; EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor
pyridoxal phosphate [no description available]	2.6	1	pyridinecarbaldehyde
nitazoxanide nitazoxanide: a 5-nitrothiazolyl derivative used for a broad range of intestinal parasitic infections including CRYPTOSPORIDIUM and GIARDIA; it is a redox-active nitrothiazolyl-salicylamide prodrug	2.6	1	benzamides; carboxylic ester
captopril 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.. captopril : 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.	2.6	1	alkanethiol; L-proline derivative; N-acylpyrrolidine; pyrrolidinemonocarboxylic acid	antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor
oltipraz oltipraz : A 1,2-dithiole that is 3H-1,2-dithiole-3-thione substituted at positions 4 and 5 by methyl and pyrazin-2-yl groups respectively.	2.6	1	1,2-dithiole; pyrazines	angiogenesis modulating agent; antimutagen; antineoplastic agent; antioxidant; EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor; neurotoxin; protective agent; schistosomicide drug
fiacitabine fiacitabine: anti-herpes virus agent which also inhibits growth of certain human tumor cell lines in vitro.	2.6	1
fenoxycarb fenoxycarb: used against mosquitoes (Diptera:Culicidae); structure given in first source. fenoxycarb : A carbamate ester that is the O-ethyl carbamate of 2-(4-phenoxyphenoxy)ethylamine.	2.03	1	aromatic ether; carbamate ester	environmental contaminant; insecticide; juvenile hormone mimic; xenobiotic
pyrido(3,4-c)-7-methylpsoralen pyrido(3,4-c)-7-methylpsoralen: structure given in first source	1.97	1	furanocoumarin
ranolazine Ranolazine: An acetanilide and piperazine derivative that functions as a SODIUM CHANNEL BLOCKER and prevents the release of enzymes during MYOCARDIAL ISCHEMIA. It is used in the treatment of ANGINA PECTORIS.. N-(2,6-dimethylphenyl)-2-{4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}acetamide : An aromatic amide obtained by formal condensation of the carboxy group of 2-{4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}acetic acid with the amino group of 2,6-dimethylaniline.. ranolazine : A racemate comprising equal amounts of (R)- and (S)-ranolazine. Used for treatment of chronic angina.	2.6	1	aromatic amide; monocarboxylic acid amide; monomethoxybenzene; N-alkylpiperazine; secondary alcohol
brequinar brequinar : A quinolinemonocarboxylic acid that is quinoline substituted by 2'-fluoro[1,1'-biphenyl]-4-yl, methyl, carboxy and fluoro groups at positions 2, 3, 4, and 6, respectively. It is an inhibitor of dihydroorotate dehydrogenase, an enzyme that is required for de novo pyrimidine biosynthesis. The compound exhibits antineoplastic and antiviral properties.	2.6	1	biphenyls; monocarboxylic acid; monofluorobenzenes; quinolinemonocarboxylic acid	anticoronaviral agent; antimetabolite; antineoplastic agent; antiviral agent; EC 1.3.5.2 [dihydroorotate dehydrogenase (quinone)] inhibitor; immunosuppressive agent; pyrimidine synthesis inhibitor
imiquimod Imiquimod: A topically-applied aminoquinoline immune modulator that induces interferon production. It is used in the treatment of external genital and perianal warts, superficial CARCINOMA, BASAL CELL; and ACTINIC KERATOSIS.. imiquimod : An imidazoquinoline fused [4,5-c] carrying isobutyl and amino substituents at N-1 and C-4 respectively. A prescription medication, it acts as an immune response modifier and is used to treat genital warts, superficial basal cell carcinoma, and actinic keratosis.	2.6	1	imidazoquinoline	antineoplastic agent; interferon inducer
adefovir adefovir: inhibitor of African swine fever virus. adefovir(1-) : A organophosphonate oxoanion obtained by removal of a proton from the phosphonate group of adefovir, a nucleoside reverse transcriptase inhibitor. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).. adefovir : A member of the class of phosphonic acids that is methylphosphonic acid in which one of the methyl hydrogens has been replaced by a 2-(6-amino-9H-purin-9-yl)ethoxy group. An inhibitor of HIV-1 reverse transcriptase, the bis(t-butoxycarbonyloxymethyl) ester (dipivoxil ester) prodrug is used to treat chronic hepatitis B viral infection.	2.6	1	6-aminopurines; ether; phosphonic acids	antiviral drug; DNA synthesis inhibitor; drug metabolite; HIV-1 reverse transcriptase inhibitor; nephrotoxic agent
cidofovir anhydrous Cidofovir: An acyclic nucleoside phosphonate that acts as a competitive inhibitor of viral DNA polymerases. It is used in the treatment of RETINITIS caused by CYTOMEGALOVIRUS INFECTIONS and may also be useful for treating HERPESVIRUS INFECTIONS.. cidofovir anhydrous : Cytosine substituted at the 1 position by a 3-hydroxy-2-(phosphonomethoxy)propyl group (S configuration). A nucleoside analogue, it is an injectable antiviral used for the treatment of cytomegalovirus (CMV) retinitis in AIDS patients.	2.6	1	phosphonic acids; pyrimidone	anti-HIV agent; antineoplastic agent; antiviral drug; photosensitizing agent
celgosivir celgosivir: inhibits glycoprotein processing & the growth of HIVs	2.6	1
gemcitabine gemcitabine : A 2'-deoxycytidine having geminal fluoro substituents in the 2'-position. An inhibitor of ribonucleotide reductase, gemcitabine is used in the treatment of various carcinomas, particularly non-small cell lung cancer, pancreatic cancer, bladder cancer and breast cancer.	2.6	1	organofluorine compound; pyrimidine 2'-deoxyribonucleoside	antimetabolite; antineoplastic agent; antiviral drug; DNA synthesis inhibitor; EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor; environmental contaminant; immunosuppressive agent; photosensitizing agent; prodrug; radiosensitizing agent; xenobiotic
lamivudine [no description available]	2.6	1	monothioacetal; nucleoside analogue; oxacycle; primary alcohol	allergen; anti-HBV agent; antiviral drug; EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor; HIV-1 reverse transcriptase inhibitor; prodrug
valsartan Valsartan: A tetrazole derivative and ANGIOTENSIN II TYPE 1 RECEPTOR BLOCKER that is used to treat HYPERTENSION.. valsartan : A monocarboxylic acid amide consisting of L-valine in which the amino hydrogens have been replaced by a pentanoyl and a [2'-(1H-tetrazol-5-yl)biphenyl]-4-yl]methyl group. It exhibits antihypertensive activity.	2.6	1	biphenylyltetrazole; monocarboxylic acid amide; monocarboxylic acid	angiotensin receptor antagonist; antihypertensive agent; environmental contaminant; xenobiotic
zanamivir Zanamivir: A guanido-neuraminic acid that is used to inhibit NEURAMINIDASE.	2.6	1	guanidines	antiviral agent; EC 3.2.1.18 (exo-alpha-sialidase) inhibitor
adefovir dipivoxil bis(pivaloyloxymethyl)-9-(2-phosphonylmethoxyethyl)adenine: structure given in first source. adefovir pivoxil : An organic phosphonate that is the dipivoxil ester of adefovir. A prodrug for adefovir, an HIV-1 reverse transcriptase inhibitor, adefovir pivoxil is used to treat chronic hepatitis B viral infection.	2.6	1	6-aminopurines; carbonate ester; ether; organic phosphonate	antiviral drug; DNA synthesis inhibitor; HIV-1 reverse transcriptase inhibitor; nephrotoxic agent; prodrug
emtricitabine Emtricitabine: A deoxycytidine analog and REVERSE TRANSCRIPTASE INHIBITOR with antiviral activity against HIV-1 and HEPATITIS B viruses. It is used to treat HIV INFECTIONS.. emtricitabine : An organofluorine compound that is 5-fluorocytosine substituted at the 1 position by a 2-(hydroxymethyl)-1,3-oxathiolan-5-yl group (2R,5S configuration). It is used in combination therapy for the treatment of HIV-1 infection.	2.6	1	monothioacetal; nucleoside analogue; organofluorine compound; pyrimidone	antiviral drug; HIV-1 reverse transcriptase inhibitor
octyl gallate [no description available]	2.6	1	gallate ester	food antioxidant; hypoglycemic agent; plant metabolite
4,5'-dimethylangelicin [no description available]	8.36	7	furanocoumarin
5-methylangelicin [no description available]	2.88	4	furanocoumarin
4,4'-dimethylangelicin 4,4'-dimethylangelicin: structure given in first source	2.91	4	furanocoumarin
efavirenz efavirenz: HIV-1 reverse transcriptase inhibitor. efavirenz : 1,4-Dihydro-2H-3,1-benzoxazin-2-one substituted at the 4 position by cyclopropylethynyl and trifluoromethyl groups (S configuration) and at the 6 position by chlorine. A non-nucleoside reverse transcriptase inhibitor with activity against HIV, it is used with other antiretrovirals for combination therapy of HIV infection.	2.6	1	acetylenic compound; benzoxazine; cyclopropanes; organochlorine compound; organofluorine compound	antiviral drug; HIV-1 reverse transcriptase inhibitor
nelfinavir 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.. nelfinavir : An aryl sulfide that is used (as its mesylate salt) for treatment of HIV and also exhibits some anticancer properties.	2.6	1	aryl sulfide; benzamides; organic heterobicyclic compound; phenols; secondary alcohol; tertiary amino compound	antineoplastic agent; HIV protease inhibitor
glucose, (beta-d)-isomer beta-D-glucose : D-Glucopyranose with beta configuration at the anomeric centre.. (1->4)-beta-D-glucan : A beta-D-glucan in which the glucose units are connected by (1->4) linkages.. (1->3)-beta-D-glucan : A beta-D-glucan in which the glucose units are connected by (1->3) linkages.	2.21	1	D-glucopyranose	epitope; mouse metabolite
betulinic acid [no description available]	2.6	1	hydroxy 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
arctigenin arctigenin: precursor to catechols; in many plants	2.6	1	lignan
baicalin [no description available]	2.6	1	dihydroxyflavone; glucosiduronic acid; glycosyloxyflavone; monosaccharide derivative	antiatherosclerotic agent; antibacterial agent; anticoronaviral agent; antineoplastic agent; antioxidant; cardioprotective agent; EC 2.7.7.48 (RNA-directed RNA polymerase) inhibitor; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; ferroptosis inhibitor; neuroprotective agent; non-steroidal anti-inflammatory drug; plant metabolite; prodrug
plerixafor plerixafor: a bicyclam derivate, highly potent & selective inhibitor of HIV-1 & HIV-2. plerixafor : An azamacrocycle consisting of two cyclam rings connected by a 1,4-phenylenebis(methylene) linker. It is a CXCR4 chemokine receptor antagonist and a hematopoietic stem cell mobilizer. It is used in combination with grulocyte-colony stimulating factor (G-CSF) to mobilize hematopoietic stem cells to the perpheral blood for collection and subsequent autologous transplantation in patients with non-Hodgkin's lymphoma and multiple myeloma.	2.6	1	azacycloalkane; azamacrocycle; benzenes; crown amine; secondary amino compound; tertiary amino compound	anti-HIV agent; antineoplastic agent; C-X-C chemokine receptor type 4 antagonist; immunological adjuvant
amprenavir [no description available]	2.6	1	carbamate ester; sulfonamide; tetrahydrofuryl ester	antiviral drug; HIV protease inhibitor
oseltamivir Oseltamivir: An acetamido cyclohexene that is a structural homolog of SIALIC ACID and inhibits NEURAMINIDASE.. oseltamivir : A cyclohexenecarboxylate ester that is the ethyl ester of oseltamivir acid. An antiviral prodrug (it is hydrolysed to the active free carboxylic acid in the liver), it is used to slow the spread of influenza.	2.6	1	acetamides; amino acid ester; cyclohexenecarboxylate ester; primary amino compound	antiviral drug; EC 3.2.1.18 (exo-alpha-sialidase) inhibitor; environmental contaminant; prodrug; xenobiotic
epigallocatechin gallate epigallocatechin gallate: a steroid 5alpha-reductase inhibitor and antimutagen in green tea (Camellia sinensis). (-)-epigallocatechin 3-gallate : A gallate ester obtained by the formal condensation of gallic acid with the (3R)-hydroxy group of (-)-epigallocatechin.	2.6	1	flavans; gallate ester; polyphenol	antineoplastic agent; antioxidant; apoptosis inducer; geroprotector; Hsp90 inhibitor; neuroprotective agent; plant metabolite
xanthotoxol 8-hydroxyfurocoumarin : A furanocoumarin which bears a hydroxy group at position 8.	2.76	3	8-hydroxyfurocoumarin
xanthyletine xanthyletine: structure	2.07	1	coumarins
1,2,3,4,6-pentakis-O-galloyl-beta-D-glucose pentagalloylglucose: pentahydroxy gallic acid ester of glucose; a phytogenic antineoplastic agent and antibacterial agent. 1,2,3,4,6-pentakis-O-galloyl-beta-D-glucose : A galloyl-beta-D-glucose compound having five galloyl groups in the 1-, 2-, 3-, 4- and 6-positions.	2.6	1	gallate ester; galloyl beta-D-glucose	anti-inflammatory agent; antineoplastic agent; geroprotector; hepatoprotective agent; plant metabolite; radiation protective agent; radical scavenger
cephalotaxine [no description available]	2.6	1	benzazepine alkaloid fundamental parent; benzazepine alkaloid; cyclic acetal; enol ether; organic heteropentacyclic compound; secondary alcohol; tertiary amino compound
desipramine hydrochloride desipramine hydrochloride : The hydrochloride salt of desipramine.	2.6	1	hydrochloride	drug allergen
mefloquine hydrochloride [no description available]	2.6	1	hydrochloride
aloxistatin aloxistatin: a membrane-permeable cysteine protease inhibitor. aloxistatin : An L-leucine derivative that is the amide obtained by formal condensation of the carboxy group of (2S,3S)-3-(ethoxycarbonyl)oxirane-2-carboxylic acid with the amino group of N-(3-methylbutyl)-L-leucinamide.	2.6	1	epoxide; ethyl ester; L-leucine derivative; monocarboxylic acid amide	anticoronaviral agent; cathepsin B inhibitor
propazole propazole: RN given refers to parent cpd; structure	2.6	1	benzimidazoles
prulifloxacin prulifloxacin: structure given in first source	2.6	1	fluoroquinolone antibiotic; quinolone antibiotic
telmisartan 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.. telmisartan : A member of the class of benzimidazoles used widely in the treatment of hypertension.	2.6	1	benzimidazoles; biphenyls; carboxybiphenyl	angiotensin receptor antagonist; antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; environmental contaminant; xenobiotic
bergenin bergenin: RN refers to (2R-(2alpha,3beta,4alpha,4aalpha,10bbeta))-isomer; structure	2.6	1	trihydroxybenzoic acid	metabolite
tangeretin tangeretin: structure given in first source; from citrus plants; inhibits invasion of MO4 mouse cells into embryonic chick heart in vitro. tangeretin : A pentamethoxyflavone flavone with methoxy groups at positions 4', 5, 6 , 7 and 8.. pentamethoxyflavone : A methoxyflavone that is flavone substituted by a five methoxy groups.	2.11	1	pentamethoxyflavone	antineoplastic agent; plant metabolite
isopimpinellin isopimpinellin: from Ruta graveolens & Heracleum lanatum; structure	2.75	3	psoralens
isoimperatorin isoimperatorin: tumor necrosis factor antagonist isolated from Glehniae root. isoimperatorin : A member of the class of psoralens that is psoralen substituted by a prenyloxy group at position 5. Isolated from Angelica dahurica and Angelica koreana, it acts as a acetylcholinesterase inhibitor.	3.04	4	psoralens	EC 3.1.1.7 (acetylcholinesterase) inhibitor; metabolite
dictamnine dictamnine: furanoquinoline alkaloid; crosslinks DNA in presence of ultraviolet light	3.47	2	alkaloid antibiotic; organic heterotricyclic compound; organonitrogen heterocyclic compound; oxacycle
seselin seselin: structure in first source	2.07	1	coumarins	metabolite
suberosin suberosin: has anti-inflammatory activity. suberosin : A member of the class of coumarins in which the coumarin ring is substituted at positions 6 and 7 by a 3-methylbut-2-en-1-yl group and a methoxy group, respectively. A natural product found in Citropsis articulata.	2.07	1	aromatic ether; coumarins	anticoagulant; plant metabolite
zoledronic acid Zoledronic Acid: An imidobisphosphonate inhibitor of BONE RESORPTION that is used for the treatment of malignancy-related HYPERCALCEMIA; OSTEITIS DEFORMANS; and OSTEOPOROSIS.. zoledronic acid : An imidazole compound having a 2,2-bis(phosphono)-2-hydroxyethane-1-yl substituent at the 1-position.	2.6	1	1,1-bis(phosphonic acid); imidazoles	bone density conservation agent
artemisinin (+)-artemisinin : A sesquiterpene lactone obtained from sweet wormwood, Artemisia annua, which is used as an antimalarial for the treatment of multi-drug resistant strains of falciparum malaria.	2.6	1	organic peroxide; sesquiterpene lactone	antimalarial; plant metabolite
brinzolamide brinzolamide: an antiglaucoma agent	2.6	1	sulfonamide; thienothiazine	antiglaucoma drug; EC 4.2.1.1 (carbonic anhydrase) inhibitor
dipropylacetamide dipropylacetamide: structure. valpromide : A fatty amide derived from valproic acid.	2.6	1	fatty amide	geroprotector; metabolite; teratogenic agent
oxprenolol hydrochloride [no description available]	2.6	1
lazabemide lazabemide: structure given in first source	2.21	1
opipramol hydrochloride [no description available]	2.6	1
moroxydine [no description available]	2.6	1	biguanides
thioxolone tioxolone : A 1,3-benzoxathiole having a hydroxy substituent at the 6-position.	2.6	1	benzoxathiole	antiseborrheic
honokiol [no description available]	2.6	1	biphenyls
nobiletin nobiletin : A methoxyflavone that is flavone substituted by methoxy groups at positions 5, 6, 7, 8, 3' and 4' respectively.	2.6	1	methoxyflavone	antineoplastic agent; plant metabolite
lycorine lycorine: from bulbs of LYCORIS & other plants; RN given refers to (1 alpha,2 beta)-isomer; structure in Merck Index, 9th ed, #5444. lycorine : An indolizidine alkaloid that is 3,12-didehydrogalanthan substituted by hydroxy groups at positions and 2 and a methylenedioxy group across positions 9 and 10. Isolated from Crinum asiaticum, it has been shown to exhibit antimalarial activity.	2.6	1	indolizidine alkaloid	anticoronaviral agent; antimalarial; plant metabolite; protein synthesis inhibitor
leupeptin [no description available]	2.6	1	aldehyde; tripeptide	bacterial metabolite; calpain inhibitor; cathepsin B inhibitor; EC 3.4.21.4 (trypsin) inhibitor; serine protease inhibitor
tetrandrine tetrandrine: a bisbenzylisoquinoline that exhibits antifibrogenic activity	2.6	1	bisbenzylisoquinoline alkaloid; isoquinolines
heraclenol heraclenol: isolated from the herb Huanghuaren	2.07	1
magnoflorine magnoflorine: opium alkaloid having the aporphine configuration; RN given refers to parent cpd(S)-isomer; structure. (S)-magnoflorine : An aporphine alkaloid that is (S)-corytuberine in which the nitrogen has been quaternised by an additional methyl group.	2.25	1	aporphine alkaloid; quaternary ammonium ion	plant metabolite
calpeptin [no description available]	2.6	1	amino acid amide
fangchinoline [no description available]	2.6	1	aromatic ether; bisbenzylisoquinoline alkaloid; macrocycle	anti-HIV-1 agent; anti-inflammatory agent; antineoplastic agent; antioxidant; neuroprotective agent; plant metabolite
maslinic acid (2Alpha,3beta)-2,3-dihydroxyolean-12-en-28-oic acid: from Luehea divaricata and Agrimonia eupatoria	2.6	1	dihydroxy monocarboxylic acid; pentacyclic triterpenoid	anti-inflammatory agent; antineoplastic agent; antioxidant; plant metabolite
atovaquone Atovaquone: A hydroxynaphthoquinone that has antimicrobial activity and is being used in antimalarial protocols.. atovaquone : A naphthoquinone compound having a 4-(4-chlorophenyl)cyclohexyl group at the 2-position and a hydroxy substituent at the 3-position.	2.6	1	hydroxy-1,2-naphthoquinone
4-methylangelicin [no description available]	7.91	4
loganin [no description available]	2.72	2	beta-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
moexipril [no description available]	2.6	1	peptide
aucubin [no description available]	2.6	1	organic molecular entity	metabolite
catalpol [no description available]	2.6	1	organic molecular entity	metabolite
columbianetin, (s)-isomer (S)-columbianetin : The (S)-(+)-enantiomer of columbianetin.	2.07	1	columbianetin
lekoptin (S)-verapamil : A 2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile that has S configuration.	2.6	1	2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile
pyrimidine dimers Pyrimidine Dimers: Dimers found in DNA chains damaged by ULTRAVIOLET RAYS. They consist of two adjacent PYRIMIDINE NUCLEOTIDES, usually THYMINE nucleotides, in which the pyrimidine residues are covalently joined by a cyclobutane ring. These dimers block DNA REPLICATION.	3.06	5
phellopterin phellopterin: a naturally occurring furanocoumarin found in roots of Angelica dahurica; structure in first source	2.52	2	psoralens
n-methyladenosine N-methyladenosine: is a inhibitor of cell differentiation. N(6)-methyladenosine : A methyladenosine compound with one methyl group attached to N(6) of the adenine nucleobase.	2.6	1	methyladenosine
hydroxymethyltrioxsalen [no description available]	2	1
aminomethyltrioxsalen [no description available]	1.97	1
sivelestat sivelestat: inhibitor of neutrophil elastase; structure given in first source	2.6	1	N-acylglycine; pivalate ester
4,4',6-trimethylangelicin 4,4',6-trimethylangelicin: new monofunctional furocoumarin; potential agent for photochemotherapy of psoriasis; capable of photoreacting with DNA to a large extent forming only monoadducts; produces singlet oxygen to an insignificant extent; structure given in first source	3.09	5	furanocoumarin
pyronaridine [no description available]	2.6	1	aminoquinoline
thiopyronine thiopyronine: RN in Chemline for cpd with ZnCl4: 52171-29-6	1.96	1
geniposide [no description available]	2.69	2	terpene glycoside
daidzin daidzin: a potent, selective, and reversible inhibitor of human mitochondrial aldehyde dehydrogenase. daidzein 7-O-beta-D-glucoside : A glycosyloxyisoflavone that is daidzein attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It is used in the treatment of alcohol dependency (antidipsotropic).	2.6	1	7-hydroxyisoflavones 7-O-beta-D-glucoside; hydroxyisoflavone; monosaccharide derivative	plant metabolite
sphondin sphondin: from Heracleum laciniatum; cause of phototoxicity in patient with vitiligo	7.69	3	furanocoumarin
stachydrine stachydrine: RN given refers to hydroxide inner salt (S)-isomer; structure. L-proline betaine : An amino acid betaine that is L-proline zwitterion in which both of the hydrogens attached to the nitrogen are replaced by methyl groups.	2.21	1	alkaloid; amino-acid betaine; N-methyl-L-alpha-amino acid	food component; human blood serum metabolite; plant metabolite
sophocarpine [no description available]	2.6	1
marimastat marimastat: a matrix metalloproteinase inhibitor active in patients with advanced carcinoma of the pancreas, prostate, or ovary. marimastat : A secondary carboxamide resulting from the foraml condensation of the carboxy group of (2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoic acid with the alpha-amino group of N,3-dimethyl-L-valinamide.	2.6	1	hydroxamic acid; secondary carboxamide	antineoplastic agent; matrix metalloproteinase inhibitor
elacridar Elacridar: inhibitor of MDR1 PROTEIN; structure given in first source	2.6	1
celastrol [no description available]	2.6	1	monocarboxylic acid; pentacyclic triterpenoid	anti-inflammatory drug; antineoplastic agent; antioxidant; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; Hsp90 inhibitor; metabolite
n-(n-(3-carboxyoxirane-2-carbonyl)leucyl)isoamylamine N-(N-(3-carboxyoxirane-2-carbonyl)leucyl)isoamylamine: inhibits calcium-activated neutral protease; see also record for E-64; RN given refers to (2-S-(2alpha,3beta)(R*)-isomer)	2.6	1	leucine derivative
vadimezan vadimezan : A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a 5,6-dimethyl-9-oxoxanthen-4-yl group.	2.6	1	monocarboxylic acid; xanthones	antineoplastic agent
e 64 E 64: cysteine protease inhibitor of microbial origin, which inhibits cathepsin B (EC 3.4.22.1) and cathepsin L (EC 3.4.22.-)	2.6	1	dicarboxylic acid monoamide; epoxy monocarboxylic acid; guanidines; L-leucine derivative; zwitterion	antimalarial; antiparasitic agent; protease inhibitor
4,4',5'-trimethylazapsoralen 4,4',5'-trimethylazapsoralen: structure given in first source	2.05	1
umifenovir umifenovir: an antiviral agent	2.6	1	indolyl carboxylic acid
safinamide safinamide: short-acting inhibitor of MOA-B; FCE 26743 is (S)-isomer, FCE 28073 is (R)-isomer; structure in first source	2.6	1	amino acid amide
ilomastat CS 610: matrix metalloproteinase inhibitor; structure in first source. ilomastat : An N-acyl-amino acid obtained by formal condensation of the carboxy group of (2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoic acid with the amino group of N-methyl-L-tryptophanamide. A cell permeable broad-spectrum matrix metalloproteinase (MMP) inhibitor	2.6	1	hydroxamic acid; L-tryptophan derivative; N-acyl-amino acid	anti-inflammatory agent; antibacterial agent; antineoplastic agent; EC 3.4.24.24 (gelatinase A) inhibitor; neuroprotective agent
proline Proline: A non-essential amino acid that is synthesized from GLUTAMIC ACID. It is an essential component of COLLAGEN and is important for proper functioning of joints and tendons.. proline : An alpha-amino acid that is pyrrolidine bearing a carboxy substituent at position 2.	2.21	1	amino acid zwitterion; glutamine family amino acid; L-alpha-amino acid; proline; proteinogenic amino acid	algal metabolite; compatible osmolytes; Escherichia coli metabolite; micronutrient; mouse metabolite; nutraceutical; Saccharomyces cerevisiae metabolite
atazanavir atazanavir : A heavily substituted carbohydrazide that is an antiretroviral drug of the protease inhibitor (PI) class used to treat infection of human immunodeficiency virus (HIV).	2.6	1	carbohydrazide	antiviral drug; HIV protease inhibitor
columbianetin columbianetin: RN given for cpd without isomeric designation. columbianetin : The angular furanocoumarin analogue of the linear furanocoumarin marmesin.	2.51	2	furanocoumarin; tertiary alcohol
5-hydroxy-3',4',6,7-tetramethoxyflavone 5-hydroxy-3',4',6,7-tetramethoxyflavone: isolated from Artemisia argyi	2.17	1
vx 497 N-3-(3-(3-methoxy-4-oxazol-5-ylphenyl)ureido)benzylcarbamic acid tetrahydrofuran-3-yl ester: structure in first source	2.6	1
bcx 1812 [no description available]	2.6	1	3-hydroxy monocarboxylic acid; acetamides; cyclopentanols; guanidines	antiviral drug; EC 3.2.1.18 (exo-alpha-sialidase) inhibitor
naproxen Naproxen: An anti-inflammatory agent with analgesic and antipyretic properties. Both the acid and its sodium salt are used in the treatment of rheumatoid arthritis and other rheumatic or musculoskeletal disorders, dysmenorrhea, and acute gout.. naproxen : A methoxynaphthalene that is 2-methoxynaphthalene substituted by a carboxy ethyl group at position 6. Naproxen is a non-steroidal anti-inflammatory drug commonly used for the reduction of pain, fever, inflammation and stiffness caused by conditions such as osteoarthritis, kidney stones, rheumatoid arthritis, psoriatic arthritis, gout, ankylosing spondylitis, menstrual cramps, tendinitis, bursitis, and for the treatment of primary dysmenorrhea. It works by inhibiting both the COX-1 and COX-2 enzymes.	2.6	1	methoxynaphthalene; monocarboxylic acid	antipyretic; cyclooxygenase 1 inhibitor; cyclooxygenase 2 inhibitor; drug allergen; environmental contaminant; gout suppressant; non-narcotic analgesic; non-steroidal anti-inflammatory drug; xenobiotic
olmesartan olmesartan: an active metabolite of CS 866	2.6	1	biphenylyltetrazole	angiotensin receptor antagonist; antihypertensive agent
telbivudine [no description available]	2.6	1	pyrimidine 2'-deoxyribonucleoside	antiviral drug; EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor
celastrol methyl ester celastrol methyl ester: isolated from Tripterygium wilfordii; potent inhibitory activity on both Kir2.1 and ERG1 potassium channels, leading to LONG QT SYNDROME	2.6	1	carboxylic ester
resiquimod S 28463: structure given in first source	2.6	1	imidazoquinoline
singlet oxygen Singlet Oxygen: An excited state of molecular oxygen generated photochemically or chemically. Singlet oxygen reacts with a variety of biological molecules such as NUCLEIC ACIDS; PROTEINS; and LIPIDS; causing oxidative damages.	3.47	2	chalcogen; monoatomic oxygen; nonmetal atom	macronutrient
oxypeucadanin oxypeucadanin: furanocoumarin from W. Afr. medicinal plant Clausena anisata; RN given refers to cpd without isomeric designation. oxypeucedanin : A furanocoumarin that is 7H-furo[3,2-g][1]benzopyran-7-one substituted by a [(2S)-3,3-dimethyloxiran-2-yl]methoxy group at position 4.	2.03	1	psoralens
sweroside [no description available]	2.25	1	glycoside
tanshinone ii a tashinone IIA: a cardiovascular agent with antineoplastic activity; isolated from Salvia miltiorrhiza; structure in first source	2.6	1	abietane diterpenoid
4'-hydroxyflavanone 4'-hydroxyflavanone: structure in first source. 4'-hydroxyflavanones : Any hydroxyflavanone having a hydroxy substituent located at position 4'.	2.11	1	4'-hydroxyflavanones; monohydroxyflavanone
anacardic acid anacardic acid: isolated from Anacardium occidentale; monophenol monooxygenase inhibitor. anacardic 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.	2.6	1	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
biotin vitamin B7 : Any member of a group of vitamers that belong to the chemical structural class called biotins that exhibit biological activity against vitamin B7 deficiency. Vitamin B7 deficiency is very rare in individuals who take a normal balanced diet. Foods rich in biotin are egg yolk, liver, cereals, vegetables (spinach, mushrooms) and rice. Symptoms associated with vitamin B7 deficiency include thinning hair, scaly skin rashes around eyes, nose and mouth, and brittle nails. The vitamers include biotin and its ionized and salt forms.	1.97	1	biotins; vitamin B7	coenzyme; cofactor; Escherichia coli metabolite; fundamental metabolite; human metabolite; mouse metabolite; nutraceutical; prosthetic group; Saccharomyces cerevisiae metabolite
migalastat migalastat: a potent inhibitor of glycolipid biosynthesis	2.6	1	piperidines
erlotinib [no description available]	2.6	1	aromatic ether; quinazolines; secondary amino compound; terminal acetylenic compound	antineoplastic agent; epidermal growth factor receptor antagonist; protein kinase inhibitor
limonin [no description available]	2.6	1	epoxide; furans; hexacyclic triterpenoid; lactone; limonoid; organic heterohexacyclic compound	inhibitor; metabolite; volatile oil component
scutellarin scutellarin: see scutellarein for aglycone. scutellarin : The glycosyloxyflavone which is the 7-O-glucuronide of scutellarein.	2.6	1	glucosiduronic acid; glycosyloxyflavone; monosaccharide derivative; trihydroxyflavone	antineoplastic agent; proteasome inhibitor
isobavachin isobavachin: RN given for (S)-isomer; structure in first source	2.25	1	flavanones
etravirine [no description available]	2.6	1	aminopyrimidine; aromatic ether; dinitrile; organobromine compound	antiviral agent; HIV-1 reverse transcriptase inhibitor
chelidonine chelidonine: benzophenanthridine derived from scoulerine from Chelidonium majus; RN given refers to parent cpd (chelidonine, (5bR-(5balpha,6beta,12alpha))-isomer)	2.6	1	alkaloid antibiotic; alkaloid fundamental parent; benzophenanthridine alkaloid
4-n-butylresorcinol 4-n-butylresorcinol: structure in first source	2.6	1	resorcinols
darunavir Darunavir: An HIV PROTEASE INHIBITOR that is used in the treatment of AIDS and HIV INFECTIONS. Due to the emergence of ANTIVIRAL DRUG RESISTANCE when used alone, it is administered in combination with other ANTI-HIV AGENTS.. darunavir : An N,N-disubstituted benzenesulfonamide bearing an unsubstituted amino group at the 4-position, used for the treatment of HIV infection. A second-generation HIV protease inhibitor, darunavir was designed to form robust interactions with the protease enzyme from many strains of HIV, including those from treatment-experienced patients with multiple resistance mutations to other protease inhibitors.	2.6	1	carbamate ester; furofuran; sulfonamide	antiviral drug; HIV protease inhibitor
dapivirine Dapivirine: effectively prevented human immunodeficiency virus (HIV) infection in cocultures of monocyte-derived dendritic cells and T cells, representing primary targets in sexual transmission	2.6	1
nsc 74859 NSC 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.	2.6	1	amidobenzoic acid; monohydroxybenzoic acid; tosylate ester	STAT3 inhibitor
benzofurans Benzofurans: Compounds that contain a BENZENE ring fused to a furan ring.	8.69	9
withaferin a withaferin A: an antiestrogen and phytogenic antineoplastic agent isolated from leaves of Withania somnifera Dun.; structure. withaferin A : A withanolide that is 5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione substituted by hydroxy groups at positions 4 and 27 (the 4beta,5beta,6beta,22R stereoisomer). Isolated from Physalis longifolia, it exhibits cytotoxic activity.	2.17	1	27-hydroxy steroid; 4-hydroxy steroid; delta-lactone; enone; epoxy steroid; ergostanoid; primary alcohol; secondary alcohol; withanolide	antineoplastic agent; apoptosis inducer
berbamine [no description available]	2.6	1	bisbenzylisoquinoline alkaloid; isoquinolines
u-104 SLC-0111: a carbonic anhydrase inhibitor; structure in first source	2.6	1
a-130a [no description available]	2.07	1
marmesin marmesin: RN given refers to (S)-isomer; nodakenetin is the (R)-isomer	2.53	2	marmesin
7-hydroxy-5-methyl-2-(2-oxopropyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]-1-benzopyran-4-one [no description available]	2.6	1	glycoside
bortezomib [no description available]	2.6	1	amino acid amide; L-phenylalanine derivative; pyrazines	antineoplastic agent; antiprotozoal drug; protease inhibitor; proteasome inhibitor
ritonavir Ritonavir: An HIV protease inhibitor that works by interfering with the reproductive cycle of HIV. It also inhibits CYTOCHROME P-450 CYP3A.. ritonavir : 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.	2.6	1	1,3-thiazoles; carbamate ester; carboxamide; L-valine derivative; ureas	antiviral drug; environmental contaminant; HIV protease inhibitor; xenobiotic
tizoxanide tizoxanide: major metabolite of nitazoxanide; structure in first source	2.6	1	salicylamides
arbutin hydroquinone O-beta-D-glucopyranoside : A monosaccharide derivative that is hydroquinone attached to a beta-D-glucopyranosyl residue at position 4 via a glycosidic linkage.	2.6	1	beta-D-glucoside; monosaccharide derivative	Escherichia coli metabolite; plant metabolite
quinidine Quinidine: An optical isomer of quinine, extracted from the bark of the CHINCHONA tree and similar plant species. This alkaloid dampens the excitability of cardiac and skeletal muscles by blocking sodium and potassium currents across cellular membranes. It prolongs cellular ACTION POTENTIALS, and decreases automaticity. Quinidine also blocks muscarinic and alpha-adrenergic neurotransmission.. quinidine : A cinchona alkaloid consisting of cinchonine with the hydrogen at the 6-position of the quinoline ring substituted by methoxy.	2.6	1	cinchona alkaloid	alpha-adrenergic antagonist; anti-arrhythmia drug; antimalarial; drug allergen; EC 1.14.13.181 (13-deoxydaunorubicin hydroxylase) inhibitor; EC 3.6.3.44 (xenobiotic-transporting ATPase) inhibitor; muscarinic antagonist; P450 inhibitor; potassium channel blocker; sodium channel blocker
conessine conessine : A steroid alkaloid that is con-5-enine substituted by a N,N-dimethylamino group at position 3. It has been isolated from the plant species of the family Apocynaceae.	2.6	1	steroid alkaloid; tertiary amino compound	antibacterial agent; antimalarial; H3-receptor antagonist; plant metabolite
saquinavir Saquinavir: An HIV protease inhibitor which acts as an analog of an HIV protease cleavage site. It is a highly specific inhibitor of HIV-1 and HIV-2 proteases, and also inhibits CYTOCHROME P-450 CYP3A.. saquinavir : An aspartic acid derivative obtained by formal condensation of the primary amino group of (2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl]-3-hydroxy-1-phenylbutan-2-ylamine with the carboxy group of N(2)(-quinolin-2-ylcarbonyl)-L-asparagine. An inhibitor of HIV-1 protease.	2.6	1	L-asparagine derivative; quinolines	antiviral drug; HIV protease inhibitor
abacavir abacavir: a carbocyclic nucleoside with potent selective anti-HIV activity. abacavir : A 2,6-diaminopurine that is (1S)-cyclopent-2-en-1-ylmethanol in which the pro-R hydrogen at the 4-position is substituted by a 2-amino-6-(cyclopropylamino)-9H-purin-9-yl group. A nucleoside analogue reverse transcriptase inhibitor (NRTI) with antiretroviral activity against HIV, it is used (particularly as the sulfate) with other antiretrovirals in combination therapy of HIV infection.	2.6	1	2,6-diaminopurines	antiviral drug; drug allergen; HIV-1 reverse transcriptase inhibitor
linezolid [no description available]	2.6	1	acetamides; morpholines; organofluorine compound; oxazolidinone	antibacterial drug; protein synthesis inhibitor
decursin decursin: activates protein kinase C; isolated from the root of Angelica gigas; RN given for (S)-isomer; structure in first source	2.52	2	coumarins
decursinol decursinol : An organic heterotricyclic compound that is 7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-2-one substituted by a beta-hydroxy group at position 7 and two methyl groups at position 8. It is isolated from the roots of Angelica gigas and has been found to possess significant inhibitory activity against acetylcholinesterase enzyme (EC 3.1.1.7).	2.07	1	cyclic ether; delta-lactone; organic heterotricyclic compound; secondary alcohol	analgesic; antineoplastic agent; EC 3.1.1.7 (acetylcholinesterase) inhibitor; metabolite
cephaelin cephaelin: do not confuse with cephalin of brain; after emetine this is the most important alkaloid of ipecac; protein synthesis inhibitor. cephaeline : A pyridoisoquinoline comprising emetam having a hydroxy group at the 6'-position and methoxy substituents at the 7'-, 10- and 11-positions.	2.6	1	pyridoisoquinoline
(-)-usnic acid (-)-usnic acid : The (-)-enantiomer of usnic acid.	2.6	1	usnic acid	EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor
acetylleucyl-leucyl-norleucinal acetylleucyl-leucyl-norleucinal: a proteasome inhibitor. acetylleucyl-leucyl-norleucinal : A tripeptide composed of N-acetylleucyl, leucyl and norleucinal residues joined in sequence.	2.6	1	aldehyde; tripeptide	cysteine protease inhibitor
geniposidic acid [no description available]	2.13	1	terpene glycoside
betadex beta-Cyclodextrins: Cyclic GLUCANS consisting of seven (7) glucopyranose units linked by 1,4-glycosidic bonds.	2.46	2	cyclodextrin
resveratrol trans-resveratrol : A resveratrol in which the double bond has E configuration.	2.6	1	resveratrol	antioxidant; phytoalexin; plant metabolite; quorum sensing inhibitor; radical scavenger
oleic acid 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). oleic acid : An octadec-9-enoic acid in which the double bond at C-9 has Z (cis) stereochemistry.	2.41	2	octadec-9-enoic acid	antioxidant; Daphnia galeata metabolite; EC 3.1.1.1 (carboxylesterase) inhibitor; Escherichia coli metabolite; mouse metabolite; plant metabolite; solvent
tacrolimus 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.. tacrolimus (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.	2.6	1	macrolide lactam	bacterial metabolite; immunosuppressive agent
ferulic acid ferulate : A monocarboxylic acid anion obtained by the deprotonation of the carboxy group of ferulic acid.	2.05	1	ferulic acids	anti-inflammatory agent; antioxidant; apoptosis inhibitor; cardioprotective agent; MALDI matrix material; plant metabolite
lycopene [no description available]	2.6	1	acyclic carotene	antioxidant; plant metabolite
zithromax Azithromycin: A semi-synthetic macrolide antibiotic structurally related to ERYTHROMYCIN. It has been used in the treatment of Mycobacterium avium intracellulare infections, toxoplasmosis, and cryptosporidiosis.. azithromycin : A macrolide antibiotic useful for the treatment of bacterial infections.	2.6	1	macrolide antibiotic	antibacterial drug; environmental contaminant; xenobiotic
roflumilast [no description available]	2.6	1	aromatic ether; benzamides; chloropyridine; cyclopropanes; organofluorine compound	anti-asthmatic drug; phosphodiesterase IV inhibitor
L-cycloserine L-cycloserine : A 4-amino-1,2-oxazolidin-3-one that has S configuration. An antibiotic isolated from Erwinia uredovora.	2.6	1	4-amino-1,2-oxazolidin-3-one	anti-HIV agent; anticonvulsant; EC 2.3.1.50 (serine C-palmitoyltransferase) inhibitor
h 89 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.. (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.	2.6	1	N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide
iridoids Iridoids: A type of MONOTERPENES, derived from geraniol. They have the general form of cyclopentanopyran, but in some cases, one of the rings is broken as in the case of secoiridoid. They are different from the similarly named iridals (TRITERPENES).	2.59	2
bevirimat bevirimat: an HIV inhibitor; disrupts late step in processing HIV Major Core Protein p24, preventing the capsid precursor p25 from being converted to mature capsid p24. bevirimat : A pentacyclic triterpenoid obtained by the formal condensation of 2,2-dimethylsuccinic acid with the 3-hydroxy group of betulinic acid. It is isolated from the Chinese herb Syzygium claviflorum. The first in the class of HIV-1 maturation inhibitors to be studied in humans, bevirimat was identified as a potent HIV drug candidate and several clinical trials were conducted, but development into a new drug was plagued by numerous resistance-related problems.	2.6	1	dicarboxylic acid monoester; monocarboxylic acid; pentacyclic triterpenoid	HIV-1 maturation inhibitor; metabolite
heraclenin heraclenin: from Chlamydomonas reinhardii; structure given in first source; RN given refers to (R)-isomer	2.07	1
benzyloxycarbonylleucyl-leucyl-leucine aldehyde benzyloxycarbonylleucyl-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.	2.6	1	amino aldehyde; carbamate ester; tripeptide	proteasome inhibitor
tenofovir tenofovir (anhydrous) : A member of the class of phosphonic acids that is methylphosphonic acid in which one of the methyl hydrogens is replaced by a [(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy group. An inhibitor of HIV-1 reverse transcriptase, the bis(isopropyloxycarbonyloxymethyl) ester (disoproxil ester) prodrug is used as the fumaric acid salt in combination therapy for the treatment of HIV infection.	2.6	1	nucleoside analogue; phosphonic acids	antiviral drug; drug metabolite; HIV-1 reverse transcriptase inhibitor
posaconazole [no description available]	2.6	1	aromatic ether; conazole antifungal drug; N-arylpiperazine; organofluorine compound; oxolanes; triazole antifungal drug; triazoles	trypanocidal drug
gw 257406x maribavir: has antiviral activity against human cytomegalovirus	2.6	1
shikonin shikonin: a naphthazarin; has antineoplastic and angiogenesis inhibiting activities	2.6	1	hydroxy-1,4-naphthoquinone
4,4-difluoro-N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-1-cyclohexanecarboxamide [no description available]	2.6	1	tropane alkaloid
cmx 001 [no description available]	2.6	1
amd 8664 [no description available]	2.6	1
bay 41-4109 BAY 41-4109: structure in first source	2.6	1
bay 57-1293 pritelivir: herpes simplex virus 1 helicase-primase inhibitor	2.6	1
riboflavin vitamin B2 : Any member of a group of vitamers that belong to the chemical structural class called flavins that exhibit biological activity against vitamin B2 deficiency. Symptoms associated with vitamin B2 deficiency include glossitis, seborrhea, angular stomaitis, cheilosis and photophobia. The vitamers include riboflavin and its phosphate derivatives (and includes their salt, ionised and hydrate forms).	1.96	1	flavin; vitamin B2	anti-inflammatory agent; antioxidant; cofactor; Escherichia coli metabolite; food colouring; fundamental metabolite; human urinary metabolite; mouse metabolite; photosensitizing agent; plant metabolite
2'-c-methylcytidine 2'-C-methylcytidine: structure in first source	2.6	1
isoxanthohumol isoxanthohumol: structure in first source	2.6	1	flavanones
4-(4-chloro-2-methylphenoxy)-n-hydroxybutanamide 4-(4-chloro-2-methylphenoxy)-N-hydroxybutanamide: a c-FLIP inhibitor; structure in first source	2.6	1	aromatic ether
lomatin lomatin: isolated from Lomatium nutalli and various Umbelliferae; structure in first source	2.07	1	coumarins
mecarbinate [no description available]	2.6	1
2-hydroxycinnamic acid trans-2-coumaric acid : The trans-isomer of 2-coumaric acid.. 2-coumaric acid : A monohydroxycinnamic acid in which the hydroxy substituent is located at C-2 of the phenyl ring.	2.05	1	2-coumaric acid; phenols	antioxidant; metabolite
glycosides [no description available]	3.36	6
piperine piperine : A N-acylpiperidine that is piperidine substituted by a (1E,3E)-1-(1,3-benzodioxol-5-yl)-5-oxopenta-1,3-dien-5-yl group at the nitrogen atom. It is an alkaloid isolated from the plant Piper nigrum.	2.17	1	benzodioxoles; N-acylpiperidine; piperidine alkaloid; tertiary carboxamide	food component; human blood serum metabolite; NF-kappaB inhibitor; plant metabolite
acetyl-aspartyl-glutamyl-valyl-aspartal acetyl-aspartyl-glutamyl-valyl-aspartal: a capase inhibitor. Ac-Asp-Glu-Val-Asp-H : A tetrapeptide consisting of two L-aspartic acid residues, an L-glutamyl residue and an L-valine residue with an acetyl group at the N-terminal and with the C-terminal carboxy group reduced to an aldehyde. It is an inhibitor of caspase-3/7.	2.6	1	tetrapeptide	protease inhibitor
octotropine methylbromide octotropine methylbromide: minor descriptor (65-86); on line & INDEX MEDICUS search TROPANES (69-86); RN given refers to endo-isomer. anisotropine methylbromide : A quaternary ammonium salt resulting from the reaction of the amino group of anisotropine with methyl bromide.	2.6	1
mercaptopurine Mercaptopurine: An antimetabolite antineoplastic agent with immunosuppressant properties. It interferes with nucleic acid synthesis by inhibiting purine metabolism and is used, usually in combination with other drugs, in the treatment of or in remission maintenance programs for leukemia.. purine-6-thiol : A thiol that is the tautomer of mercaptopurine.. mercaptopurine : A member of the class of purines that is 6,7-dihydro-1H-purine carrying a thione group at position 6. An adenine analogue, it is used in the treatment of acute lymphocytic leukemia (ALL), chronic myeloid leukemia (CML), Crohn's disease, and ulcerative colitis.	2.6	1	aryl thiol; purines; thiocarbonyl compound	anticoronaviral agent; antimetabolite; antineoplastic agent
jrf 12 N2,N4-dibenzylquinazoline-2,4-diamine: a selective, potent, reversible, and ATP-competitive p97 inhibitor	2.6	1
3,4'-dihydroxyflavone 3,4'-dihydroxyflavone: an antioxidant; structure in first source	2.6	1
pongamol pongamol: from Pongamia pinnata fruits; structure in first source	2.17	1
3-(3,4-dimethoxyphenyl)propenoic acid 3-(3,4-dimethoxyphenyl)propenoic acid: structure given in first source; RN given refers to parent cpd. 3,4-dimethoxycinnamic acid : A methoxycinnamic acid that is trans-cinnamic acid substituted by methoxy groups at positions 3' and 4' respectively.	2.6	1	methoxycinnamic acid
isoferulic acid isoferulic acid: isomer of ferulic acid; structure. isoferulic acid : A ferulic acid consisting of trans-cinnamic acid bearing methoxy and hydroxy substituents at positions 4 and 3 respectively on the phenyl ring.	2.6	1	ferulic acids	antioxidant; biomarker; metabolite
cyclouridine cyclouridine: structure given in third source	2.6	1
cnidilin cnidilin: from roots of Angelica pubescens Maxim. f. biserrata Shan et Yuan; structure in first source	2.07	1	psoralens
curcumin 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.. curcumin : 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.	2.6	1	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
zucapsaicin [no description available]	2.6	1	methoxybenzenes; phenols
aurapten aurapten: RN refers to (E)-isomer; structure given in first source. auraptene : A member of the class of coumarins that is umbelliferone in which the phenolic hydrogen has been replaced by a geranyl group. Ii is isolated from several edible fruits and vegetables and exhibits a variety of therapeutic properties.	2.07	1	coumarins; monoterpenoid	antihypertensive agent; antineoplastic agent; antioxidant; apoptosis inducer; dopaminergic agent; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor; gamma-secretase modulator; gastrointestinal drug; hepatoprotective agent; matrix metalloproteinase inhibitor; neuroprotective agent; plant metabolite; PPARalpha agonist; vulnerary
nbd 556 [no description available]	2.6	1
3-(3-fluoro-4-methoxyphenyl)-5-phenyl-7-furo[3,2-g][1]benzopyranone [no description available]	2.05	1	diarylheptanoid
thioguanine anhydrous Thioguanine: An antineoplastic compound which also has antimetabolite action. The drug is used in the therapy of acute leukemia.. tioguanine : A 2-aminopurine that is the 6-thiono derivative of 2-amino-1,9-dihydro-6H-purine. Incorporates into DNA and inhibits synthesis. Used in the treatment of leukaemia.	2.6	1	2-aminopurines	anticoronaviral agent; antimetabolite; antineoplastic agent
4,5,6,7-tetrachloroindan-1,3-dione 4,5,6,7-tetrachloroindan-1,3-dione: inhibits ubiquitin C-terminal hydrolase L1	2.6	1
nadp [no description available]	2.13	1
srpin340 SRPIN340: Serine-Arginine-Rich Protein Kinase Inhibitor	2.6	1
pr-619 [no description available]	2.6	1
p5091 P5091: inhibits ubiquitin-specific protease 7; structure in first source	2.6	1
trovirdine trovirdine: HIV-1 reverse transcriptase inhibitor	2.6	1
fti 277 [no description available]	2.6	1
u 0126 U 0126: protein kinase kinase inhibitor; structure in first source	2.6	1	aryl sulfide; dinitrile; enamine; substituted aniline	antineoplastic agent; antioxidant; apoptosis inducer; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor; osteogenesis regulator; vasoconstrictor agent
vicriviroc vicriviroc: structure in first source	2.6	1	(trifluoromethyl)benzenes
telaprevir [no description available]	2.6	1	cyclopentapyrrole; cyclopropanes; oligopeptide; pyrazines	antiviral drug; hepatitis C protease inhibitor; peptidomimetic
orlistat 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.. orlistat : 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.	2.6	1	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
byakangelicol byakangelicol: RN given for (R)-isomer; structure in first source	2.07	1	psoralens
dasatinib 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. dasatinib (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).	2.6	1	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
bakuchicin bakuchicin: a hepatoprotective compound of Psoralea corylifolia (Leguminosae); structure in first source	2.21	1
yya-021 YYA-021: an HIV entry inhibitor; structure in first source	2.6	1
ovalbumin Ovalbumin: An albumin obtained from the white of eggs. It is a member of the serpin superfamily.	7.13	1
sodium dodecyl 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.. sodium dodecyl sulfate : An organic sodium salt that is the sodium salt of dodecyl hydrogen sulfate.	2.43	2	organic sodium salt	detergent; protein denaturant
sb 415286 3-(3-chloro-4-hydroxyphenylamino)-4-(4-nitrophenyl)-1H-pyrrole-2,5-dione: a glycogen synthase kinase-3 inhibitor; structure in first source	2.6	1	C-nitro compound; maleimides; monochlorobenzenes; phenols; secondary amino compound; substituted aniline	antioxidant; apoptosis inducer; EC 2.7.11.26 (tau-protein kinase) inhibitor; neuroprotective agent
sitagliptin sitagliptin : A triazolopyrazine that exhibits hypoglycemic activity.	2.6	1	triazolopyrazine; trifluorobenzene	EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor; environmental contaminant; hypoglycemic agent; serine proteinase inhibitor; xenobiotic
pyrroloquinoline pyrroloquinoline: check to see if actually PYRROLOQUINOLINE QUINONE (PQQ COFACTOR)	2.46	2
tak-220 TAK-220: structure in first source	2.6	1
jtk-303 [no description available]	2.6	1	aromatic ether; monochlorobenzenes; organofluorine compound; quinolinemonocarboxylic acid; quinolone	HIV-1 integrase inhibitor
nbd 557 [no description available]	2.6	1
bergaptol 5-hydroxyfurocoumarin : A furanocoumarin which bears a hydroxy group at position 5.	2.47	2	5-hydroxyfurocoumarin; psoralens
vitexin [no description available]	2.17	1	C-glycosyl compound; trihydroxyflavone	antineoplastic agent; EC 3.2.1.20 (alpha-glucosidase) inhibitor; plant metabolite; platelet aggregation inhibitor
apigenin Chamomile: 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.	2.21	1	trihydroxyflavone	antineoplastic agent; metabolite
linoleic acid 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). linoleic acid : An octadecadienoic acid in which the two double bonds are at positions 9 and 12 and have Z (cis) stereochemistry.	2	1	octadecadienoic acid; omega-6 fatty acid	algal metabolite; Daphnia galeata metabolite; plant metabolite
scopoletin [no description available]	2.21	1	hydroxycoumarin	plant growth regulator; plant metabolite
hymecromone Hymecromone: A coumarin derivative possessing properties as a spasmolytic, choleretic and light-protective agent. It is also used in ANALYTICAL CHEMISTRY TECHNIQUES for the determination of NITRIC ACID.	2.05	1	hydroxycoumarin	antineoplastic agent; hyaluronic acid synthesis inhibitor
5'-o-caffeoylquinic acid trans-5-O-caffeoyl-D-quinic acid : A cinnamate ester obtained by formal condensation of the carboxy group of trans-caffeic acid with the 5-hydroxy group of quinic acid.	2.6	1	cinnamate ester; cyclitol carboxylic acid	plant metabolite
luteolin-7-glucoside luteolin-7-glucoside: has both antiasthmatic and antineoplastic activities; has 3C protease inhibitory activity; isolated from Ligustrum lucidum. luteolin 7-O-beta-D-glucoside : A glycosyloxyflavone that is luteolin substituted by a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage.	2.6	1	beta-D-glucoside; glycosyloxyflavone; monosaccharide derivative; trihydroxyflavone	antioxidant; plant metabolite
cyclosporine [no description available]	2.6	1
harmine 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.. harmine : A harmala alkaloid in which the harman skeleton is methoxy-substituted at C-7.	2.6	1	harmala alkaloid	anti-HIV agent; EC 1.4.3.4 (monoamine oxidase) inhibitor; metabolite
eprosartan eprosartan: angiotensin II receptor antagonist. eprosartan : A member of the class of imidazoles and thiophenes that is an angiotensin II receptor antagonist used for the treatment of high blood pressure.	2.6	1	dicarboxylic acid; imidazoles; thiophenes	angiotensin receptor antagonist; antihypertensive agent; environmental contaminant; xenobiotic
mycophenolate mofetil mycophenolate mofetil : A carboxylic ester resulting from the formal condensation between the carboxylic acid group of mycophenolic acid and the hydroxy group of 2-(morpholin-4-yl)ethanol. In the liver, it is metabolised to mycophenolic acid, an immunosuppressant for which it is a prodrug. It is widely used to prevent tissue rejection following organ transplants as well as for the treatment of certain autoimmune diseases.	2.6	1	carboxylic ester; ether; gamma-lactone; phenols; tertiary amino compound	anticoronaviral agent; EC 1.1.1.205 (IMP dehydrogenase) inhibitor; immunosuppressive agent; prodrug
entacapone entacapone: structure given in first source. entacapone : A monocarboxylic acid amide that is N,N-diethylprop-2-enamide in which the hydrogen at position 2 is substituted by a cyano group and the hydrogen at the 3E position is substituted by a 3,4-dihydroxy-5-nitrophenyl group.	2.6	1	2-nitrophenols; catechols; monocarboxylic acid amide; nitrile	antidyskinesia agent; antiparkinson drug; central nervous system drug; EC 2.1.1.6 (catechol O-methyltransferase) inhibitor
isobavachalcone isobavachalcone: RN given for (E)-isomer; structure in first source. isobavachalcone : A member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 4' and a prenyl group at position 3'.	3.01	4	chalcones; polyphenol	antibacterial agent; metabolite; platelet aggregation inhibitor
esculetin esculetin: used in filters for absorption of ultraviolet light; structure. esculetin : A hydroxycoumarin that is umbelliferone in which the hydrogen at position 6 is substituted by a hydroxy group. It is used in filters for absorption of ultraviolet light.	2.07	1	hydroxycoumarin	antioxidant; plant metabolite; ultraviolet filter
7-hydroxycoumarin 7-oxycoumarin: derivatives have anti-oxidant properties. umbelliferone : A hydroxycoumarin that is coumarin substituted by a hydroxy group ay position 7.	2.52	2	hydroxycoumarin	fluorescent probe; food component; plant metabolite
amentoflavone [no description available]	2.6	1	biflavonoid; hydroxyflavone; ring assembly	angiogenesis inhibitor; antiviral agent; cathepsin B inhibitor; P450 inhibitor; plant metabolite
baicalein [no description available]	2.6	1	trihydroxyflavone	angiogenesis 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
genkwanin genkwanin: structure. genkwanin : A monomethoxyflavone that is apigenin in which the hydroxy group at position 7 is methylated.	2.6	1	dihydroxyflavone; monomethoxyflavone	metabolite
hispidulin hispidulin : A monomethoxyflavone that is scutellarein methylated at position 6.	2.17	1	monomethoxyflavone; trihydroxyflavone	anti-inflammatory agent; anticonvulsant; antineoplastic agent; antioxidant; apoptosis inducer; plant metabolite
hyperoside quercetin 3-O-beta-D-galactopyranoside : A quercetin O-glycoside that is quercetin with a beta-D-galactosyl residue attached at position 3. Isolated from Artemisia capillaris, it exhibits hepatoprotective activity.	2.6	1	beta-D-galactoside; monosaccharide derivative; quercetin O-glycoside; tetrahydroxyflavone	hepatoprotective agent; plant metabolite
mangostin mangostin: xanthone from rind of Garcinia mangostana Linn. fruit. alpha-mangostin : A member of the class of xanthones that is 9H-xanthene substituted by hydroxy group at positions 1, 3 and 6, a methoxy group at position 7, an oxo group at position 9 and prenyl groups at positions 2 and 8. Isolated from the stems of Cratoxylum cochinchinense, it exhibits antioxidant, antimicrobial and antitumour activities.	2.6	1	aromatic ether; phenols; xanthones	antimicrobial agent; antineoplastic agent; antioxidant; plant metabolite
3-methylquercetin isorhamnetin : A monomethoxyflavone that is quercetin in which the hydroxy group at position 3' is replaced by a methoxy group.	2.6	1	7-hydroxyflavonol; monomethoxyflavone; tetrahydroxyflavone	anticoagulant; EC 1.14.18.1 (tyrosinase) inhibitor; metabolite
kaempferide kaempferide: structure in first source. kaempferide : A monomethoxyflavone that is the 4'-O-methyl derivative of kaempferol.	2.72	2	7-hydroxyflavonol; monomethoxyflavone; trihydroxyflavone	antihypertensive agent; metabolite
orientin orientin: structure given in first source; RN given refers to the (D-glucopyranosyl)-isomer. orientin : A C-glycosyl compound that is luteolin substituted by a beta-D-glucopyranosyl moiety at position 8.	2.6	1	3'-hydroxyflavonoid; C-glycosyl compound; tetrahydroxyflavone	antioxidant; metabolite
scutellarein scutellarein: aglycone of scutellarin from Scutellaria baicalensis; carthamidin is 2S isomer of scutellarein; do not confuse with isoscutellarein and/or isocarthamidin which are respective regioisomers, or with the scutelarin protein. scutellarein : Flavone substituted with hydroxy groups at C-4', -5, -6 and -7.	2.6	1	tetrahydroxyflavone	metabolite
trans-2,3',4,5'-tetrahydroxystilbene trans-2,3',4,5'-tetrahydroxystilbene: hydroxystilbene oxyresveratrol	2.6	1	stilbenoid
polydatin trans-piceid : A stilbenoid that is trans-resveratrol substituted at position 3 by a beta-D-glucosyl residue.	2.6	1	beta-D-glucoside; monosaccharide derivative; polyphenol; stilbenoid	anti-arrhythmia drug; antioxidant; geroprotector; hepatoprotective agent; metabolite; nephroprotective agent; potassium channel modulator
epsilon-viniferin epsilon-viniferin: stilbene dimer; isolated from the Oriental medicinal plant Vitis coignetiae; structure given in first source. (-)-trans-epsilon-viniferin : A stilbenoid that is the (-)-trans-stereoisomer of epsilon-viniferin, obtained by cyclodimerisation of trans-resveratrol.	2.21	1	1-benzofurans; polyphenol; stilbenoid	metabolite
chicoric acid chicoric acid: inhibits HIV-1 integrase	2.6	1	organooxygen compound	geroprotector; HIV-1 integrase inhibitor
acteoside acteoside: a protein kinase C inhibitor with hepatoprotective, anti-asthmatic, and analgesic activities; a phenylethanoid glycoside related to isoacteoside; from leaves of Lippia multiflora (Verbenaceae). acteoside : A glycoside that is the alpha-L-rhamnosyl-(1->3)-beta-D-glucoside of hydroxytyrosol in which the hydroxy group at position 4 of the glucopyranosyl moiety has undergone esterification by formal condensation with trans-caffeic acid.	2.6	1	catechols; cinnamate ester; disaccharide derivative; glycoside; polyphenol	anti-inflammatory agent; antibacterial agent; antileishmanial agent; neuroprotective agent; plant metabolite
psoralidin psoralidin : A member of the class of coumestans that is coumestan substituted by hydroxy groups at positions 3 and 9 and a prenyl group at position 2 respectively.	3.16	5	coumestans; delta-lactone; polyphenol	estrogen receptor agonist; plant metabolite
dorzolamide dorzolamide: topically effective ocular hypotensive carbonic anhydrase inhibitor; RN refers to mono-HCl (4S-trans)-isomer. dorzolamide : 5,6-Dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide in which hydrogens at the 4 and 6 positions are substituted by ethylamino and methyl groups, respectively (4S, trans-configuration). A carbonic anhydrase inhibitor, it is used as the hydrochloride in ophthalmic solutions to lower increased intraocular pressure in the treatment of open-angle glaucoma and ocular hypertension.	2.6	1	sulfonamide; thiophenes	antiglaucoma drug; antihypertensive agent; EC 4.2.1.1 (carbonic anhydrase) inhibitor
topiramate Topiramate: A sulfamate-substituted fructose analog that was originally identified as a hypoglycemic agent. It is used for the treatment of EPILEPSY and MIGRAINE DISORDERS, and may also promote weight loss.. topiramate : A hexose derivative that is 2,3:4,5-di-O-isopropylidene-beta-D-fructopyranose in which the hydroxy group has been converted to the corresponding sulfamate ester. It blocks voltage-dependent sodium channels and is used as an antiepileptic and for the prevention of migraine.	2.6	1	cyclic ketal; ketohexose derivative; sulfamate ester	anticonvulsant; sodium channel blocker
benzyloxycarbonyl-phe-ala-fluormethylketone cathepsin B inhibitor : A cysteine protease inhibitor which inhibits cathepsin B (EC 3.4.22.1).	2.6	1
n-(n-(3,5-difluorophenacetyl)alanyl)phenylglycine tert-butyl ester DAPT : A dipeptide consisting of alanylphenylglycine derivatised as a 3,5-difluorophenylacetamide at the amino terminal and a tert-butyl ester at the carboxy terminal. A gamma-secretase inhibitor.	2.6	1	carboxylic ester; difluorobenzene; dipeptide; tert-butyl ester	EC 3.4.23.46 (memapsin 2) inhibitor
casticin casticin: from fruit of Vitex rotundifolia; structure in second source. casticin : A tetramethoxyflavone that consists of quercetagetin in which the hydroxy groups at positions 3, 6, 7 and 4' have been replaced by methoxy groups. It has been isolated from Eremophila mitchellii.	2.6	1	dihydroxyflavone; tetramethoxyflavone	apoptosis inducer; plant metabolite
corylin corylin: from Psoralea corylifolia (Leguminosae), has osteoblastic proliferation stimulating activity; structure in first source	2.25	1
7-demethylsuberosin 7-demethylsuberosin: fucocoumarin derivative of Angelicae dahuricae. 7-demethylsuberosin : A hydroxycoumarin that is 7-hydroxycoumarin which is substituted at position 6 by a 3-methylbut-2-en-1-yl group. A natural product found in Citropsis articulata.	2.07	1	hydroxycoumarin	plant metabolite
8-geranyloxypsoralen [no description available]	2.07	1	terpene lactone
methyl linolenate [no description available]	1.97	1	fatty acid methyl ester	insect attractant; plant metabolite
neobavaisoflavone neobavaisoflavone: isolated from Psoralea corylifolia; structure in first source. neobavaisoflavone : A member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone with an additonal hydroxy group at position 4' and a prenyl group at position 3'. Isolated from seeds of Psoralea corylifolia, it exhibits inhibitory activity against DNA polymerase and platelet aggregation.	2.48	2	7-hydroxyisoflavones	antineoplastic agent; EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor; plant metabolite; platelet aggregation inhibitor
5,7-dihydroxy-6-methoxy-2-phenylchromen-4-one 5,7-dihydroxy-6-methoxy-2-phenylchromen-4-one: isolated from the Chinese herb Scutellariae radix. oroxylin A : A dihydroxy- and monomethoxy-flavone in which the hydroxy groups are positioned at C-5 and C-7 and the methoxy group is at C-6.	2.6	1	dihydroxyflavone; monomethoxyflavone	antineoplastic agent; EC 1.14.13.39 (nitric oxide synthase) inhibitor
osthenol osthenol: structure in first source. osthenol : A hydroxycoumarin that is umbelliferone in which the hydrogen at position 8 has been replaced by a prenyl group.	2.52	2	hydroxycoumarin	antifungal agent; plant metabolite
kaempferol-7-methyl ether rhamnocitrin : A monomethoxyflavone that is the 7-methyl ether derivative of kaempferol.	2.21	1	flavonols; monomethoxyflavone; trihydroxyflavone	plant metabolite
(E)-2,3,5,4'-tetrahydroxystilbene-2-O-beta-D-glucoside 2,3,5,4'-tetrahydroxystilbene-2-O-beta-D-glucopyranoside: Tyrosinase inhibitor from Polygonum multiflorum; structure in first source. (E)-2,3,5,4'-tetrahydroxystilbene-2-O-beta-D-glucoside : A stilbenoid that is trans-stilbene which has been substituted by hydroxy groups at positions 2, 3, 5, and 4', and in which the hydroxy group at positon 2 has then been converted to the corresponding the beta-D-glucoside.	2.6	1	beta-D-glucoside; resorcinols; stilbenoid	anti-inflammatory agent; antioxidant; apoptosis inhibitor; cardioprotective agent; cyclooxygenase 2 inhibitor; platelet aggregation inhibitor
lacinartin lacinartin: from Zanthoxylum schinifolium; structure in first source	2.21	1
tyrphostin ag 555 [no description available]	2.6	1
pd 151746 [no description available]	2.6	1
lisinopril Lisinopril: One of the ANGIOTENSIN-CONVERTING ENZYME INHIBITORS (ACE inhibitors), orally active, that has been used in the treatment of hypertension and congestive heart failure.	2.6	1	dipeptide	EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor
verteporfin (2R,2(1)S)-8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-17-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13-propanoic acid : The 2(1),2(2),17-trimethyl ester of (2R,2(1)S)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid.	2.6	1
batimastat batimastat: structure given in first source; a synthetic matrix metalloproteinase inhibitor. batimastat : A secondary carboxamide resulting from the formal condensation of the carboxy group of (2S,3R)-5-methyl-3-{[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl}-2-[(thiophen-2-ylsulfanyl)methyl]hexanoic acid with the amino group of hydroxylamine. It a broad-spectrum matrix metalloprotease inhibitor.	2.6	1	hydroxamic acid; L-phenylalanine derivative; organic sulfide; secondary carboxamide; thiophenes; triamide	angiogenesis inhibitor; antineoplastic agent; matrix metalloproteinase inhibitor
indinavir sulfate Indinavir: A potent and specific HIV protease inhibitor that appears to have good oral bioavailability.	2.6	1	dicarboxylic acid diamide; N-(2-hydroxyethyl)piperazine; piperazinecarboxamide	HIV protease inhibitor
sulfur Sulfur: An element that is a member of the chalcogen family. It has an atomic symbol S, atomic number 16, and atomic weight [32.059; 32.076]. It is found in the amino acids cysteine and methionine.	2.02	1	chalcogen; nonmetal atom	macronutrient
aldosterone dehydrodiisoeugenol: an isoeugenol dimer, inhibits lipopolysaccharide-stimulated nuclear factor kappa B activation and cyclooxygenase-2 expression in macrophages; structure in first source	2.15	1
bakuchiol bakuchiol: chief component of Psoralea corylifolia Linn; structure	3.31	6
bergamottin bergamottin: constituent of bergamot oil; structure given in first source	2.07	1	furanocoumarin	metabolite
solanesol solanesol : A nonaprenol that is hexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-ol substituted by 9 methyl groups at positions 3, 7, 11, 15, 19, 23, 27, 31 and 35 (the all-trans0stereoisomer).	2.6	1	nonaprenol; primary alcohol	plant metabolite
pepstatin pepstatin: inhibits the aspartic protease endothiapepsin	2.6	1	pentapeptide; secondary carboxamide	bacterial metabolite; EC 3.4.23.* (aspartic endopeptidase) inhibitor
l 685458 L 685458: a gamma-secretase inhibitor; structure in first source. L-685,458 : A peptide and carboxamide that is L-leucyl-L-phenylalaninamide, L-Leu-L-Phe-NH2, which has been acylated on the N-terminus by a Phe-Phe hydroxyethylene dipeptide isotere, 2R-benzyl-5S-tert-butoxycarbonylamino-4R-hydroxy-6-phenylhexanoic acid. Compounds based on the structure of L-685,458 are potent inhibitors of gamma-secretase, which mediates the final catalytic step that generates the amyloid beta-peptide (Abeta), which assembles into the neurotoxic aggregates in the brains of sufferers of Alzheimer's disease.	2.6	1	carbamate ester; monocarboxylic acid amide; peptide; secondary alcohol	EC 3.4.23.46 (memapsin 2) inhibitor; peptidomimetic
isowighteone isowighteone : A member of the class of 7-hydroxyisoflavones that is isoflavone substituted by hydroxy groups at positions 5, 7 and 4' and a prenyl group at position 3'. It has been isolated from Ficus mucuso.	2.11	1	7-hydroxyisoflavones	plant metabolite
bms 806 BMS 806: prevents entry of HIV into cells by binding HIV envelope protein gp120; no further info available 4/2002	2.6	1
benzyloxycarbonylvalyl-alanyl-aspartyl fluoromethyl ketone [no description available]	2.6	1
tulobuterol hydrochloride [no description available]	2.6	1	organic molecular entity
salubrinal salubrinal: prevents dephosphorylation of eIF2alpha; structure in first source. salubrinal : A member of the class of quinolines that is a mixed aminal resulting from the formal condensation oftrichloroacetaldehyde with the amide nitrogen of trans-cinnamamide and the primary amino group of 1-quinolin-8-ylthiourea. It is a selective inhibitor of cellular complexes that dephosphorylate eukaryotic translation initiation factor 2 subunit alpha (eIF2alpha).	2.6	1	aminal; organochlorine compound; quinolines; secondary carboxamide; thioureas
epimedin c epimedin C: structure given in first source; from Epimedium sp.	2.25	1	flavonoids; glycoside
germacrone germacrone: isolated from Curcuma wenyujin	2.6	1	germacrane sesquiterpenoid; olefinic compound	androgen antagonist; anti-inflammatory agent; antifeedant; antifungal agent; antimicrobial agent; antineoplastic agent; antioxidant; antitussive; antiviral agent; apoptosis inducer; autophagy inducer; hepatoprotective agent; insecticide; neuroprotective agent; plant metabolite; volatile oil component
(2e,4e,6e,10e)-3,7,11,15-tetramethyl-2,4,6,10,14-hexadecapentaenoic acid (2E,4E,6E,10E)-3,7,11,15-tetramethyl-2,4,6,10,14-hexadecapentaenoic acid: an acyclic retinoid that suppresses hepatocellular carcinoma recurrence; structure in first source	2.6	1
lithospermic acid [no description available]	2.6	1
laq824 LAQ824: Histone deacetylase inhibitor	2.6	1
ekb 569 EKB 569: an EGF receptor kinase inhibitor	2.6	1	aminoquinoline; monocarboxylic acid amide; monochlorobenzenes; nitrile	protein kinase inhibitor
bavachalcone bavachalcone: structure in first source	2.57	2	chalcones
rilpivirine [no description available]	2.6	1	aminopyrimidine; nitrile	EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor; HIV-1 reverse transcriptase inhibitor
(1Ar,7aS,10aS,10bS)-1a,5-dimethyl-8-methylidene-2,3,6,7,7a,8,10a,10b-octahydrooxireno[9,10]cyclodeca[1,2-b]furan-9(1aH)-one [no description available]	2.6	1	germacranolide
4,5-di-O-caffeoylquinic acid [no description available]	2.6	1	quinic acid
indigo carmine 3,5-di-O-(E)-caffeoylquinic acid: from roots of Lychnophora ericoides; structure in first source. 3,5-di-O-caffeoyl quinic acid : A carboxylic ester that is the diester obtained by the condensation of the hydroxy groups at positions 3 and 5 of (-)-quinic acid with the carboxy group of trans-caffeic acid. Isolated from Brazilian propolis and Suaeda glauca, it exhibits hepatoprotective and cytotoxic activities.	2.6	1
beta-escin [no description available]	2.57	2
artesunate artesunic acid: RN given for (3R-(3alpha,5abeta,6beta,8abeta,9alpha,10alpha,12beta,(2aR*))-isomer; succinic ester of artemether	2.6	1	artemisinin derivative; cyclic acetal; dicarboxylic acid monoester; hemisuccinate; semisynthetic derivative; sesquiterpenoid	antimalarial; antineoplastic agent; ferroptosis inducer
(3S,6S,9S,12R)-3-[(2S)-Butan-2-yl]-6-[(1-methoxyindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone [no description available]	2.6	1	oligopeptide
vildagliptin [no description available]	2.6	1	amino acid amide
belinostat [no description available]	2.6	1	hydroxamic acid; olefinic compound; sulfonamide	antineoplastic agent; EC 3.5.1.98 (histone deacetylase) inhibitor
hdac-42 HDAC-42: structure in first source	2.6	1	amidobenzoic acid
chlorhexidine Chlorhexidine: A disinfectant and topical anti-infective agent used also as mouthwash to prevent oral plaque.. chlorhexidine : A bisbiguanide compound with a structure consisting of two (p-chlorophenyl)guanide units linked by a hexamethylene bridge.	2.6	1	biguanides; monochlorobenzenes	antibacterial agent; antiinfective agent
gs-7340 tenofovir alafenamide: component of Biktarvy. tenofovir alafenamide : An L-alanine derivative that is isopropyl L-alaninate in which one of the amino hydrogens is replaced by an (S)-({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)(phenoxy)phosphoryl group. A prodrug for tenofovir, it is used (as the fumarate salt) in combination therapy for the treatment of HIV-1 infection.	2.6	1	6-aminopurines; ether; isopropyl ester; L-alanine derivative; phosphoramidate ester	antiviral drug; HIV-1 reverse transcriptase inhibitor; prodrug
iniparib [no description available]	2.6	1	carbonyl compound; organohalogen compound
n-(2-amino-5-fluorobenzyl)-4-(n-(pyridine-3-acrylyl)aminomethyl)benzamide [no description available]	2.6	1
pri-2205 [no description available]	2.6	1
mk 0752 [no description available]	2.6	1
givinostat [no description available]	2.6	1	carbamate ester
pd 144418 [no description available]	2.6	1
bicyclol bicyclol: an antihepatitis drug, on the metabolism and hepatotoxicity of aflatoxin B1 (AFB1) in rats.	2.6	1
midostaurin midostaurin : An organic heterooctacyclic compound that is the N-benzoyl derivative of staurosporine.	2.6	1	benzamides; gamma-lactam; indolocarbazole; organic heterooctacyclic compound	antineoplastic agent; EC 2.7.11.13 (protein kinase C) inhibitor
ly 450139 [no description available]	2.6	1	peptide
mocetinostat mocetinostat: undergoing phase II clinical trials for treatment of cancer. mocetinostat : A benzamide obtained by formal condensation of the carboxy group of 4-({[4-(pyridin-3-yl)pyrimidin-2-yl]amino}methyl)benzoic acid with one of the amino groups of benzene-1,2-diamine. It is an orally active and isotype-selective HDAC inhibitor which exhibits antitumour activity (IC50 = 0.15, 0.29, 1.66 and 0.59 muM for HDAC1, HDAC2, HDAC3 and HDAC11).	2.6	1	aminopyrimidine; benzamides; pyridines; secondary amino compound; secondary carboxamide; substituted aniline	antineoplastic agent; apoptosis inducer; autophagy inducer; cardioprotective agent; EC 3.5.1.98 (histone deacetylase) inhibitor; hepatotoxic agent
rivaroxaban Rivaroxaban: A morpholine and thiophene derivative that functions as a FACTOR XA INHIBITOR and is used in the treatment and prevention of DEEP-VEIN THROMBOSIS and PULMONARY EMBOLISM. It is also used for the prevention of STROKE and systemic embolization in patients with non-valvular ATRIAL FIBRILLATION, and for the prevention of atherothrombotic events in patients after an ACUTE CORONARY SYNDROME.. rivaroxaban : A monocarboxylic acid amide obtained by formal condensation of the carboxy group of 5-chlorothiophene-2-carboxylic acid with the amino group of 4-{4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl}morpholin-3-one. An anticoagulant used for prophylaxis of venous thromboembolism in patients with knee or hip replacement surgery.	2.6	1	aromatic amide; lactam; monocarboxylic acid amide; morpholines; organochlorine compound; oxazolidinone; thiophenes	anticoagulant; EC 3.4.21.6 (coagulation factor Xa) inhibitor
sb 3ct compound SB 3CT compound: a matrix metalloproteinase-2 inhibitor; structure in first source	2.6	1	aromatic ether
ginsenoside rb1 [no description available]	2.6	1	ginsenoside; glycoside; tetracyclic triterpenoid	anti-inflammatory drug; anti-obesity agent; apoptosis inhibitor; neuroprotective agent; plant metabolite; radical scavenger
rucaparib AG14447: Poly(ADP-ribose) polymerase inhibitor; structure in first source	2.6	1	azepinoindole; caprolactams; organofluorine compound; secondary amino compound	antineoplastic agent; EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor
6h-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetamide, 4-(4-chlorophenyl)-n-(4-hydroxyphenyl)-2,3,9-trimethyl-, (6s)- [no description available]	2.6	1	organonitrogen heterocyclic compound; organosulfur heterocyclic compound
cetilistat cetilistat: lipase inhibitor in randomized, placebo-controlled study of weight reduction in obese patients (3/2007)	2.6	1	benzoxazine
ym 201636 6-amino-N-(3-(4-(4-morpholinyl)pyrido(3',2'-4,5)furo(3,2-d)pyrimidin-2-yl)phenyl)-3-pyridinecarboxamide: an antiviral agent; structure in first source	2.6	1	aromatic amide
cnidicin cnidicin: a coumarin from the root of Angelica koreana; structure in first source	2.07	1
linagliptin Linagliptin: A purine and quinazoline derivative that functions as an INCRETIN and DIPEPTIDYL-PEPTIDASE IV INHIBTOR. It is used as a HYPOGLYCEMIC AGENT in the treatment of TYPE II DIABETES MELLITUS.. linagliptin : A xanthine that is 7H-xanthine bearing (4-methylquinazolin-2-yl)methyl, methyl, but-2-yn-1-yl and 3-aminopiperidin-1-yl substituents at positions 1, 3, 7 and 8 respectively (the R-enantiomer). Used for treatment of type II diabetes.	2.6	1	aminopiperidine; quinazolines	EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor; hypoglycemic agent
azd 6244 AZD 6244: a MEK inhibitor	2.6	1	benzimidazoles; bromobenzenes; hydroxamic acid ester; monochlorobenzenes; organofluorine compound; secondary amino compound	anticoronaviral agent; antineoplastic agent; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor
odanacatib odanacatib: a selective inhibitor of cathepsin K for the treatment of post-menopausal osteoporosis; structure in first source	2.6	1
apilimod [no description available]	2.6	1
apixaban [no description available]	2.6	1	aromatic ether; lactam; piperidones; pyrazolopyridine	anticoagulant; EC 3.4.21.6 (coagulation factor Xa) inhibitor
betrixaban betrixaban: a highly potent, selective, and orally efficacious factor Xa inhibitor; structure in first source. betrixaban : A secondary carboxamide obtained by formal condensation of the carboxy group of 4-(N,N-dimethylcarbamimidoyl)benzoic acid with the amino group of 2-amino-N-(5-chloropyridin-2-yl)-5-methoxybenzamide. A synthetic anticoagulant compound that targets activated factor Xa in the coagulation cascade.	2.6	1	benzamides; guanidines; monochloropyridine; monomethoxybenzene; secondary carboxamide	anticoagulant; EC 3.4.21.6 (coagulation factor Xa) inhibitor
edoxaban edoxaban : A monocarboxylic acid amide that is used (as its tosylate monohydrate) for the treatment of deep vein thrombosis and pulmonary embolism.	2.6	1	chloropyridine; monocarboxylic acid amide; tertiary amino compound; thiazolopyridine	anticoagulant; EC 3.4.21.6 (coagulation factor Xa) inhibitor; platelet aggregation inhibitor
saracatinib [no description available]	2.6	1	aromatic 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
n-(3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl)-3-(2-((((1,1-dimethylethyl)amino)carbonyl)amino)-3,3-dimethyl-1-oxobutyl)-6,6-dimethyl-3-azabicyclo(3.1.0)hexan-2-carboxamide boceprevir : A synthetic tripeptide consisting of N-(tert-butylcarbamoyl)-3-methyl-L-valyl, a cyclopropyl-fused prolyl and 3-amino-4-cyclobutyl-2-oxobutanamide residues joined in sequence. Used for treatment of chronic hepatitis C virus genotype 1 infection.	2.6	1	tripeptide; ureas	antiviral drug; hepatitis C protease inhibitor; peptidomimetic
bavachinin bavachinin: do not confuse with bavachin	2.25	1	flavanones
ly 411575 [no description available]	2.6	1	dibenzoazepine; difluorobenzene; lactam; secondary alcohol	EC 3.4.23.46 (memapsin 2) inhibitor
galidesivir [no description available]	2.6	1
1,4,6,8-tetramethyl-2h-furo(2,3-h)quinolin-2-one 1,4,6,8-tetramethyl-2H-furo(2,3-h)quinolin-2-one: a tetramethylfuroquinolinone; an isoster of angelicin; structure given in first source	1.99	1
PB28 PB28 : A member of the class of tetralins that is tetralin that is substituted by 3-(4-cyclohexylpiperazin-1-yl)propyl and methoxy groups at positions 1 and 5, respectively. It is a sigma 2 (sigma2) receptor agonist (Ki = 0.68 nM) and exhibits antineoplastic and anti SARS-CoV-2 activities.	2.6	1	aromatic ether; piperazines; tetralins	anticoronaviral agent; antineoplastic agent; apoptosis inducer; sigma-2 receptor agonist
degrasyn degrasyn: a JAK2 kinase inhibitor that induces rapid degradation of c-Myc protein in MM-1 multiple myeloma and other tumor cell lines; structure in first source	2.6	1
epoxomicin [no description available]	2.6	1	morpholines; tripeptide	proteasome inhibitor
bms 477118 [no description available]	2.6	1	adamantanes; azabicycloalkane; monocarboxylic acid amide; nitrile; tertiary alcohol	EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor; hypoglycemic agent
pha 680632 PHA 680632: Aurora kinase inhibitor with potent antitumoral activity; structure in first source	2.6	1
tmc 353121 [no description available]	2.6	1
amd 070 mavorixafor: a derivative of AMD3100; a CXCR4 blocker	2.6	1	aminoquinoline
danoprevir [no description available]	2.6	1
nystatin a1 Nystatin: Macrolide antifungal antibiotic complex produced by Streptomyces noursei, S. aureus, and other Streptomyces species. The biologically active components of the complex are nystatin A1, A2, and A3.. nystatin : A heterogeneous mixture of polyene compounds produced by cultures of Streptomyces noursei. It mainly consists of three biologically active components designated nystatin A1, nystatin A2, and nystatin A3. It is used to treat oral and dermal fungal infections.. nystatin A1 : A polyene macrolide antibiotic; part of the nystatin complex produced by several Streptomyces species. It is an antifungal antibiotic used for the treatment of topical fungal infections caused by a broad spectrum of fungal pathogens comprising yeast-like and filamentous species.	1.95	1	nystatins
bms-626529 [no description available]	2.6	1
bms-663068 fostemsavir: an HIV-1 attachment inhibitor; structure in first source	2.6	1
amenamevir ASP2151: a herpesvirus helicase-primase inhibitor, in a guinea pig model of genital herpes; structure in first source	2.6	1
vx 765 belnacasan: a NSAID	2.6	1	dipeptide
Dihydrotanshinone I dihydrotanshinone I: extracted from Radix Salviae	2.6	1	abietane diterpenoid	anticoronaviral agent
alogliptin alogliptin: structure in first source. alogliptin : A piperidine that is 3-methyl-2,4-dioxo-3,4-dihydropyrimidine carrying additional 2-cyanobenzyl and 3-aminopiperidin-1-yl groups at positions 1 and 2 respectively (the R-enantiomer). Used in the form of its benzoate salt for treatment of type 2 diabetes.	2.6	1	nitrile; piperidines; primary amino compound; pyrimidines	EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor; hypoglycemic agent
fr 180204 FR 180204: structure in first source	2.6	1	pyrazoles; ring assembly
psoralenoside psoralenoside: structure in first source	3.03	4
quisinostat [no description available]	2.6	1	indoles
carfilzomib [no description available]	2.6	1	epoxide; morpholines; tetrapeptide	antineoplastic agent; proteasome inhibitor
hcv 796 HCV 796: inhibits HCV RdRp; structure in first source	2.6	1
isopsoralenoside isopsoralenoside: structure in first source	2.79	3
resminostat resminostat: a histone deacetylase inhibitor; structure in first source	2.6	1
zk 756326 2-(2-(4-(3-phenoxybenzyl)piperazin-1-yl)ethoxy)ethanol: a CC chemokine receptor CCR8 agonist; structure in first source	2.6	1	aromatic ether
balapiravir balapiravir: a prodrug of R1479; structure in first source	2.6	1
trametinib [no description available]	2.6	1	acetamides; 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
deoxyarbutin 4-((tetrahydro-2H-pyran-2-yl)oxy)phenol: has antineoplastic activity; structure in first source	2.6	1
abexinostat abexinostat: structure in first source	2.6	1	benzofurans
silvestrol silvestrol: isolated from the fruit and twig of Aglaia silvestris. silvestrol : An organic heterotricyclic compound that consists of a 2,3,3a,8b-tetrahydro-H-benzo[b]cyclopenta[d]furan framework substituted by hydroxy groups at positions C-1 and C-8b, a methoxycarbonyl group at C-2, a phenyl group at C-3, a 4-methoxyphenyl group at C-3a, a methoxy group at C-8 and a 1,4-dioxan-2-yloxy group at position C-6 which in turn is substituted by a methoxy group at position 3 and a 1,2-dihydroxyethyl group at position 6. Isolated from Aglaia silvestris, it exhibits antineoplastic activity.	2.6	1	dioxanes; ether; methyl ester; organic heterotricyclic compound	antineoplastic agent; metabolite
narlaprevir narlaprevir: an antiviral agent that inhibits hepatitis C virus NS3 protease. narlaprevir : An azabicyclohexane that is (1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane substituted by [(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]aminoacyl and N-({1-[(tert-butylsulfonyl)methyl]cyclohexyl}carbamoyl)-3-methyl-L-valyl groups at positions 2S and 3, respectively. It is a hepatitis C virus (HCV) NS3/4A serine protease inhibitor (Ki = 6 nM) that is used for the treatment of chronic hepatitis C.	2.6	1	azabicyclohexane; cyclopropanes; pyrrolidinecarboxamide; secondary carboxamide; sulfone; tertiary carboxamide; ureas	anticoronaviral agent; antiviral drug; EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor; hepatitis C protease inhibitor
teneligliptin [no description available]	2.6	1	amino acid amide
dextrothyroxine [no description available]	2.6	1
veliparib [no description available]	2.6	1	benzimidazoles	EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor
scopolamine hydrobromide [no description available]	2.03	1
pf 03491390 [no description available]	2.6	1
alloin [no description available]	2.6	1	anthracenes; C-glycosyl compound; cyclic ketone; phenols	laxative; metabolite
bavachin bavachin: from Psoralea corylifolia (Leguminosae), has osteoblastic proliferation stimulating activity; do not confuse with bavachinin	2.79	3
mdv 3100 [no description available]	2.6	1	(trifluoromethyl)benzenes; benzamides; imidazolidinone; monofluorobenzenes; nitrile; thiocarbonyl compound	androgen antagonist; antineoplastic agent
bms-650032 asunaprevir: an NS3 protease inhibitor against hepatitis C virus	2.6	1	oligopeptide
rg 7128 2'-fluoro-2'-methyl-3',5'-diisobutyryldeoxycytidine: inhibits HCV polymerase; structure in first source	2.6	1
oligonucleotides [no description available]	1.97	1
oritavancin oritavancin : A semisynthetic glycopeptide used (as its bisphosphate salt) for the treatment of acute bacterial skin and skin structure infections caused or suspected to be caused by susceptible isolates of designated Gram-positive microorganisms including MRSA.	2.6	1	disaccharide derivative; glycopeptide; semisynthetic derivative	antibacterial drug; antimicrobial agent
pevonedistat pevonedistat: a potent and selective inhibitor of NAE (NEDD8-activating enzyme). pevonedistat : A pyrrolopyrimidine that is 7H-pyrrolo[2,3-d]pyrimidine which is substituted by a (1S)-2,3-dihydro-1H-inden-1-ylnitrilo group at position 4 and by a (1S,3S,4S)-3-hydroxy-4-[(sulfamoyloxy)methyl]cyclopentyl group at position 7. It is a potent and selective NEDD8-activating enzyme inhibitor with an IC50 of 4.7 nM, and currently under clinical investigation for the treatment of acute myeloid leukemia (AML) and myelodysplastic syndromes.	2.6	1	cyclopentanols; indanes; pyrrolopyrimidine; secondary amino compound; sulfamidate	antineoplastic agent; apoptosis inducer
uk 453,061 UK 453,061: a reverse transcriptase inhibitor/anti-HIV agent; structure in first source	2.6	1	aromatic ether
N-(2-aminophenyl)-2-pyrazinecarboxamide [no description available]	2.6	1	aromatic amide
tegobuvir tegobuvir: a non-structural protein 5B polymerase inhibitor	2.6	1
pf-429242 PF-429242: a subtilisin kexin isozyme-1/site-1 protease inhibitor	2.6	1
olaparib [no description available]	2.6	1	cyclopropanes; monofluorobenzenes; N-acylpiperazine; phthalazines	antineoplastic agent; apoptosis inducer; EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor
cx 4945 [no description available]	2.6	1
pci 34051 PCI 34051: an HDAC8 inhibitor	2.6	1	indolecarboxamide
lomibuvir lomibuvir: an antiviral agent with polymerase NS5 inhibitory activity	2.6	1	thiophenecarboxylic acid
delanzomib [no description available]	2.6	1	C-terminal boronic acid peptide; phenylpyridine; secondary alcohol; threonine derivative	antineoplastic agent; apoptosis inducer; proteasome inhibitor
pitavastatin(1-) pitavastatin(1-) : A hydroxy monocarboxylic acid anion that is the conjugate base of pitavastatin, obtained by deprotonation of the carboxy group.	2.6	1	hydroxy monocarboxylic acid anion
GRL-0617 GRL-0617 : A benzamide resulting from the formal condensation of the carboxy group of 5-amino-2-methylbenzoic acid with the amino group of (1R)-1-(naphthalen-1-yl)ethan-1-amine. It is a potent noncovalent inhibitor (IC50 = 600 nM) of severe acute respiratory syndrome-coronavirus papain-like protease (SARS-CoV PLpro).	2.6	1	benzamides; naphthalenes; secondary carboxamide; substituted aniline	anticoronaviral agent; protease inhibitor
N-[4-[3-[[[7-(hydroxyamino)-7-oxoheptyl]amino]-oxomethyl]-5-isoxazolyl]phenyl]carbamic acid tert-butyl ester CAY10603: a HDAC6 inhibitor	2.6	1	carbamate ester
niraparib niraparib: structure in first source. niraparib : 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.	2.6	1	2-[4-(piperidin-3-yl)phenyl]-2H-indazole-7-carboxamide	antineoplastic agent; apoptosis inducer; EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor; radiosensitizing agent
jzl 184 JZL 184: inhibits monoacylglycerol lipase; structure in first source	2.6	1	benzodioxoles
gsk 650394 [no description available]	2.6	1	phenylpyridine
corylifol a corylifol A: isolated from Psoralea corylifolia; structure in first source	2.52	2
oprozomib ONX 0912: antineoplastic; an orally active proteasome inhibitor; structure in first source	2.6	1
az 960 [no description available]	2.6	1
golgicide a golgicide A: inhibits the cis-golgi ArfGEF GBF1; structure in first source. golgicide A : A diastereoisomeric mixture comprising racemic cis- and racemic trans-goglioside A in a 10:1 ratio. It is a potent and rapidly reversible GBF1 (Golgi-specific brefeldin A-resistance guanine nucleotide exchange factor 1) inhibitor. The (3aS,4R,9bR) isomer is the most active (see Bioorg. Med. Chem. Lett., 2012, 22, 5177-5181).	2.6	1	diastereoisomeric mixture	cis-Golgi ArfGEF GBF inhibitor
cobicistat [no description available]	2.6	1	1,3-thiazoles; carbamate ester; monocarboxylic acid amide; morpholines; ureas	P450 inhibitor
bms-790052 daclatasvir: an HCV NS5A inhibitor. daclatasvir : A member of the class of biphenyls that is a potent inhibitor of nonstructural protein 5A and is used (as its hydrochloride salt) for treatment of hepatitis C.	2.6	1	biphenyls; carbamate ester; carboxamide; imidazoles; valine derivative	antiviral drug; nonstructural protein 5A inhibitor
ixazomib ixazomib: a proteasome inhibitor with antineoplastic activity; MLN2238 is the biologically active form of MLN9708; structure in first source. ixazomib : 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.	2.6	1	benzamides; boronic acids; dichlorobenzene; glycine derivative	antineoplastic agent; apoptosis inducer; drug metabolite; orphan drug; proteasome inhibitor
ucph 101 2-amino-4-(4-methoxyphenyl)-7-(naphthalen-1-yl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile: structure in first source	2.6	1
5-(3-methylsulfonylphenyl)-4-[(1-methyl-5-tetrazolyl)thio]thieno[2,3-d]pyrimidine [no description available]	2.6	1	aryl sulfide; thienopyrimidine
baricitinib [no description available]	2.6	1	azetidines; nitrile; pyrazoles; pyrrolopyrimidine; sulfonamide	anti-inflammatory agent; antirheumatic drug; antiviral agent; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor; immunosuppressive agent
KOM70144 KOM70144 : A benzamide that is GRL-0617 in which one of the hydrogen's of the primary amino group is replaced by an acetyl group. It an inhibitor of SARS-CoV and SARS-CoV-2 papain-like protease (PLpro) with an IC50 of 2.6 muM and 5.0 muM, respectively. It also inhibits SARS-CoV and SARS-CoV-2 infection of Vero E6 cells in vitro (EC50 values are 13.1 and 21 muM, respectively).	2.6	1	acetamides; benzamides; naphthalenes; secondary carboxamide	anticoronaviral agent; protease inhibitor
piperidines Piperidines: A family of hexahydropyridines.	2.15	1
e-52862 [no description available]	2.6	1
ly2811376 [no description available]	2.6	1
interleukin-8 Interleukin-8: A member of the CXC chemokine family that plays a role in the regulation of the acute inflammatory response. It is secreted by variety of cell types and induces CHEMOTAXIS of NEUTROPHILS and other inflammatory cells.	2.17	1
anagliptin anagliptin: anagliptin hydrochloride salt is the active compound	2.6	1	amino acid amide
gardiquimod [no description available]	2.6	1
grazoprevir grazoprevir: has antiviral activity; component of Zepatier. grazoprevir : An azamacrocyclic compound that is a hepatitis C protease inhibitor used in combination with elbasvir (under the brand name Zepatier) for treatment of chronic HCV genotypes 1 or 4 infection in adults.	2.6	1	aromatic ether; azamacrocycle; carbamate ester; cyclopropanes; lactam; N-sulfonylcarboxamide; quinoxaline derivative	antiviral drug; hepatitis C protease inhibitor; hepatoprotective agent
abt-450 paritaprevir: inhibits HCV NS3 protease. paritaprevir : An azamacrocycle which is used which is in combination with dasabuvir sodium hydrate, ombitasvir and ritonavir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver.	2.6	1
letermovir letermovir: has antiviral activity; structure in first source	2.6	1
sofosbuvir Sofosbuvir: A uridine monophosphate analog inhibitor of HEPATITIS C VIRUS (HCV) polymerase NS5B that is used as an ANTIVIRAL AGENT in the treatment of CHRONIC HEPATITIS C.. sofosbuvir : A nucleotide conjugate that is used in combination with ledipasvir (under the trade name Harvoni) for the treatment of chronic hepatitis C genotype 1 infection.	2.6	1	isopropyl ester; L-alanyl ester; nucleotide conjugate; organofluorine compound; phosphoramidate ester	antiviral drug; hepatitis C protease inhibitor; prodrug
5-(4-amino-1-propan-2-yl-3-pyrazolo[3,4-d]pyrimidinyl)-1,3-benzoxazol-2-amine sapanisertib: an mTOR inhibitor	2.6	1	benzoxazole
blz 945 [no description available]	2.6	1
azd3839 AZD3839: a BACE1 inhibitor; structure in first source	2.6	1
pf 3084014 nirogacestat: an antineoplastic agent. nirogacestat : A member of the class of imidazoles that is 1H-imidazole substituted by a 1-[(2,2-dimethylpropyl)amino]-2-methylpropan-2-yl group at position 1 and a {N-[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-L-norvalyl}amino group at position 4. It is a gamma-secretase inhibitor whose hydrobromide salt is indicated for adult patients with progressing desmoid tumours who require systemic treatment.	2.6	1
unc 0638 UNC 0638: inhibits lysine methyltransferases G9a and GLP; structure in first source	2.6	1	quinazolines
gs-9620 [no description available]	2.6	1
n-((5-(methanesulfonyl)pyridin-2-yl)methyl)-6-methyl-5-(1-methyl-1h-pyrazol-5-yl)-2-oxo-1-(3-(trifluoromethyl)phenyl)-1,2-dihydropyridine-3-carboxamide N-((5-(methanesulfonyl)pyridin-2-yl)methyl)-6-methyl-5-(1-methyl-1H-pyrazol-5-yl)-2-oxo-1-(3-(trifluoromethyl)phenyl)-1,2-dihydropyridine-3-carboxamide: structure in first source	2.6	1
bms 708163 BMS 708163: structure in first source	2.6	1	oxadiazole; ring assembly
jq1 compound [no description available]	2.6	1	carboxylic ester; organochlorine compound; tert-butyl ester; thienotriazolodiazepine	angiogenesis inhibitor; anti-inflammatory agent; antineoplastic agent; apoptosis inducer; bromodomain-containing protein 4 inhibitor; cardioprotective agent; ferroptosis inducer
1-(5-((2,4-difluorophenyl)thio)-4-nitrothiophen-2-yl)ethanone 1-(5-((2,4-difluorophenyl)thio)-4-nitrothiophen-2-yl)ethanone: a USP7 inhibitor; structure in first source	2.6	1
gsk525762a molibresib: mimicks acetylated histones; structure in first source	2.6	1	benzodiazepine
ML240 ML240 : A member of the class of quinazolines that is quinazoline which is substituted at positions 2, 5 and 8 by 2-amino-1H-benzimidazol-1-yl, benzylnitrilo and methoxy groups, respectively. It is a ATP-competetive inhibitor of AAA ATPase p97, also known as valosin-containing protein (VCP).	2.6	1	aromatic amine; aromatic ether; benzimidazoles; primary amino compound; quinazolines; secondary amino compound	antineoplastic agent
birinapant birinapant: a Smac mimetic with antineoplastic activity	2.6	1	dipeptide
ly2886721 [no description available]	2.6	1
nms-p118 NMS-P118: a PARP-1 inhibitor; structure in first source	2.6	1
tubastatin a [no description available]	2.6	1	hydroxamic acid; pyridoindole; tertiary amino compound	EC 3.5.1.98 (histone deacetylase) inhibitor
pracinostat pracinostat : A hydroxamic acid that is N-hydroxyacrylamide which is substituted at position 3 by a 2-butyl-1-[2-(diethylamino)ethyl]-1H-benzimidazol-5-yl group (the E isomer). An orally available pan-histone deacetylase inhibitor with demonstrated activity in the treatment of advanced solid tumours.	2.6	1	benzimidazole; hydroxamic acid; olefinic compound; tertiary amino compound	antimalarial; antineoplastic agent; apoptosis inducer; EC 3.5.1.98 (histone deacetylase) inhibitor
spautin-1 [no description available]	2.6	1
ldn 57444 LDN 57444: inhibitor of ubiquitin C-terminal hydrolase-L1; structure in first source	2.6	1
gsk1210151a GSK1210151A: inhibitor of the BET family of proteins; structure in first source	2.6	1	imidazoquinoline
i-bet726 [no description available]	2.6	1
acy-1215 ricolinostat: an HDAC6 inhibitor; structure in first source	2.6	1	pyrimidinecarboxylic acid
cudc-907 [no description available]	2.6	1
mobic Meloxicam: A benzothiazine and thiazole derivative that acts as a NSAID and cyclooxygenase-2 (COX-2) inhibitor. It is used in the treatment of RHEUMATOID ARTHRITIS; OSTEOARTHRITIS; and ANKYLOSING SPONDYLITIS.. meloxicam : A benzothiazine that is piroxicam in which the pyridin-2-yl group is replaced by a 5-methyl-1,3-thiazol-2-yl group. A non-steroidal anti-inflammatory drug and selective inhibitor of COX-2, it is used particularly for the management of rheumatoid arthritis.	2.6	1	1,3-thiazoles; benzothiazine; monocarboxylic acid amide	analgesic; antirheumatic drug; cyclooxygenase 2 inhibitor; non-steroidal anti-inflammatory drug
warfarin Warfarin: An anticoagulant that acts by inhibiting the synthesis of vitamin K-dependent coagulation factors. Warfarin is indicated for the prophylaxis and/or treatment of venous thrombosis and its extension, pulmonary embolism, and atrial fibrillation with embolization. It is also used as an adjunct in the prophylaxis of systemic embolism after myocardial infarction. Warfarin is also used as a rodenticide.. warfarin : A racemate comprising equal amounts of (R)- and (S)-warfarin. Extensively used as both an anticoagulant drug and as a pesticide against rats and mice.. 4-hydroxy-3-(3-oxo-1-phenylbutyl)-1-benzopyran-2-one : A member of the class of coumarins that is 4-hydroxycoumarin which is substituted at position 3 by a 1-phenyl-3-oxo-1-butyl group.	4.2	17	benzenes; hydroxycoumarin; methyl ketone
tipranavir tipranavir: inhibits HIV-1 protease. tipranavir : A pyridine-2-sulfonamide substituted at C-5 by a trifluoromethyl group and at the sulfonamide nitrogen by a dihydropyrone-containing m-tolyl substituent. It is an HIV-1 protease inhibitor.	2.6	1	sulfonamide	antiviral drug; HIV protease inhibitor
tasquinimod tasquinimod: a lead second generation quinoline-3-carboxamide anti-angiogenic agent for the treatment of prostate cancer; structure in first source	2.6	1
gsk1265744 [no description available]	2.6	1	difluorobenzene; monocarboxylic acid amide; organic heterotricyclic compound; secondary carboxamide	HIV-1 integrase inhibitor
abt-267 ombitasvir: inhibits HCV NS5A protein, component of Viekirax. ombitasvir : A dipeptide derivative which is used which is in combination with dasabuvir sodium hydrate, paritaprevir and ritonavir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver.	2.6	1	aromatic amide; carbamate ester; dipeptide; pyrrolidines	antiviral drug; hepatitis C virus nonstructural protein 5A inhibitor
abt-333 dasabuvir: an antiviral agent. dasabuvir : A member of the class of pyrimidone, which is (as the monohydrate of its sodium salt) in combination with ombitasvir, paritaprevir and ritonavir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver.	2.6	1	aromatic ether; naphthalenes; pyrimidone; sulfonamide	antiviral drug; nonnucleoside hepatitis C virus polymerase inhibitor
rgfp966 [no description available]	2.6	1
rg2833 RG2833: a histone deacetylase inhibitor; structure in first source	2.6	1
phytoestrogens Phytoestrogens: Compounds derived from plants, primarily ISOFLAVONES that mimic or modulate endogenous estrogens, usually by binding to ESTROGEN RECEPTORS.	2.05	1
pi-1840 PI-1840: has both antineoplastic and proteasome inhibitory activities; structure in first source	2.6	1
acy-738 [no description available]	2.6	1
pelabresib CPI-0610: a bromodomain and extra-terminal protein inhibitor with antineoplastic activity; structure in first source	2.6	1	monochlorobenzenes; organic heterotricyclic compound; primary carboxamide	antineoplastic agent; bromodomain-containing protein 4 inhibitor
gs-5806 presatovir: a respiratory syncytial virus entry inhibitor	2.6	1
doravirine [no description available]	2.6	1
gn6958 GN6958: inhibits SUMO-sentrin specific protease 1 (SENP1); structure in first source	2.6	1
vx-787 pimodivir: 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	2.6	1
ledipasvir ledipasvir : A benzimidazole derivative that is used in combination with sofosbuvir (under the trade name Harvoni) for the treatment of chronic hepatitis C genotype 1 infection.	2.6	1	azaspiro compound; benzimidazole; bridged compound; carbamate ester; carboxamide; fluorenes; imidazoles; L-valine derivative; N-acylpyrrolidine; organofluorine compound	antiviral drug; hepatitis C protease inhibitor
gs-5816 velpatasvir: an NS5A inhibitor used for treating hepatitis C infections. velpatasvir : A complex organic heteropentacyclic compound that is a hepatitis C virus nonstructural protein 5A inhibitor used in combination with sofosbuvir (under the brand name Epclusa) for treatment of patients with chronic hepatitis C of all six major genotypes.	2.6	1	carbamate ester; ether; imidazoles; L-valine derivative; N-acylpyrrolidine; organic heteropentacyclic compound; ring assembly	antiviral drug; hepatitis C virus nonstructural protein 5A inhibitor
g007-lk G007-LK: potent and specific small-molecule tankyrase inhibitor; structure in first source	2.6	1
4-((1-butyl-3-phenylureido)methyl)-n-hydroxybenzamide 4-((1-butyl-3-phenylureido)methyl)-N-hydroxybenzamide: inhibits HDAC6; structure in first source	2.6	1
selinexor selinexor: inhibits karyopherin XPO1	2.6	1
verdinexor verdinexor: a selective inhibitor of nuclear export	2.6	1
cb-839 [no description available]	2.6	1
mk-8742 elbasvir: inhibits NS5A protein of hepatitis C virus. elbasvir : A complex organic heterotetracyclic compound that is a hepatitis C virus nonstructural protein 5A inhibitor used in combination with grazoprevir (under the brand name Zepatier) for treatment of chronic HCV genotypes 1 or 4 infection in adults.	2.6	1	carbamate ester; imidazoles; L-valine derivative; N-acylpyrrolidine; organic heterotetracyclic compound; ring assembly	antiviral drug; hepatitis C virus nonstructural protein 5A inhibitor; hepatoprotective agent
atglistatin atglistatin: inhibits adipose triglyceride lipase; structure in first source. atglistatin : A biphenyl that is 1,1'-biphenyl substituted by (dimethylcarbamoyl)amino and dimethylamino groups at positions 3 and 4', respectively. It is a potent inhibitor of adipose triglyceride lipase activity (IC50 = 700nM).	2.6	1
xen445 [no description available]	2.6	1
santacruzamate a santacruzamate A: HDAC2 inhibitor from the Panamanian marine cyanobacterium cf. Symploca sp.; structure in first source	2.6	1	organonitrogen compound; organooxygen compound
ldc4297 LDC4297: a CDK7 inhibitor with antineoplastic activity; structure in first source. LDC4297 : A pyrazolotriazine that is pyrazolo[1,5-a][1,3,5]triazine substituted by a piperidin-3-yloxy group, [2-(1H-pyrazol-1-yl)benzyl]nitrilo group and an isopropyl group at positions 2, 4 and 8 respectively. It is a potent and selective CDK7 inhibitor and exhibits antiviral activity.	2.6	1	aromatic ether; piperidines; pyrazoles; pyrazolotriazine; secondary amino compound	antineoplastic agent; antiviral agent; apoptosis inducer; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor
enasidenib [no description available]	2.6	1	1,3,5-triazines; aminopyridine; aromatic amine; organofluorine compound; secondary amino compound; tertiary alcohol	antineoplastic agent; EC 1.1.1.42 (isocitrate dehydrogenase) inhibitor
oridonin [no description available]	2.04	1
morroniside morroniside: from Cornus officinalis; protects cultured human umbilical vein endothelial cells from damage by high ambient glucose; a component of cornel iridoid glycoside; structure in first source	2.21	1
peoniflorin peoniflorin: from Radix and of Paeonia suffruticosa	2.21	1
s 8932 [no description available]	2.6	1	aromatic amine; C-nucleoside; carboxylic ester; nitrile; phosphoramidate ester; pyrrolotriazine	anticoronaviral agent; antiviral drug; prodrug
akebia saponin d akebia saponin D: isolated from Dipsacus asper; structure in first source. akebia saponin D : A triterpenoid saponin that is hederagenin attached to a alpha-L-arabinopyranosyl residue at position 3 via a glycosidic linkage and a 6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl residue at position 28 via an ester linkage. It is the active ingredient found in the traditional Chinese herb Radix Dipsaci.	2.25	1
entecavir entecavir (anhydrous) : Guanine substituted at the 9 position by a 4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl group. A synthetic analogue of 2'-deoxyguanosine, it is a nucleoside reverse transcriptase inhibitor with selective antiviral activity against hepatitis B virus. Entecavir is phosphorylated intracellularly to the active triphosphate form, which competes with deoxyguanosine triphosphate, the natural substrate of hepatitis B virus reverse transcriptase, inhibiting every stage of the enzyme's activity, although it has no activity against HIV. It is used for the treatment of chronic hepatitis B.	2.6	1	2-aminopurines; oxopurine; primary alcohol; secondary alcohol	antiviral drug; EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor
acyclovir Acyclovir: A GUANOSINE analog that acts as an antimetabolite. Viruses are especially susceptible. Used especially against herpes.. acyclovir : An oxopurine that is guanine substituted by a (2-hydroxyethoxy)methyl substituent at position 9. Used in the treatment of viral infections.	2.6	1	2-aminopurines; oxopurine	antimetabolite; antiviral drug
nu 1025 NU 1064: structure in first source	2.6	1	phenols; quinazolines	EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor
didanosine Didanosine: A dideoxynucleoside compound in which the 3'-hydroxy group on the sugar moiety has been replaced by a hydrogen. This modification prevents the formation of phosphodiester linkages which are needed for the completion of nucleic acid chains. Didanosine is a potent inhibitor of HIV replication, acting as a chain-terminator of viral DNA by binding to reverse transcriptase; ddI is then metabolized to dideoxyadenosine triphosphate, its putative active metabolite.. didanosine : A purine 2',3'-dideoxyribonucleoside that is inosine in which the hydroxy groups at both the 2' and the 3' positions on the sugar moiety have been replaced by hydrogen. An antiviral drug, it is used as a medication to treat HIV/AIDS.	2.6	1	purine 2',3'-dideoxyribonucleoside	antimetabolite; antiviral drug; EC 2.4.2.1 (purine-nucleoside phosphorylase) inhibitor; geroprotector; HIV-1 reverse transcriptase inhibitor
ganciclovir [no description available]	2.6	1	2-aminopurines; oxopurine	antiinfective agent; antiviral drug
valacyclovir Valacyclovir: A prodrug of acyclovir that is used in the treatment of HERPES ZOSTER and HERPES SIMPLEX VIRUS INFECTION of the skin and mucous membranes, including GENITAL HERPES.	2.6	1	L-valyl ester	antiviral drug
penciclovir penciclovir : A member of the class of 2-aminopurines that is guanine in which the hydrogen at position 9 is substituted by a 4-hydroxy-3-(hydroxymethyl)but-1-yl group. An antiviral drug, it is administered topically for treatment of herpes labialis. A prodrug, famciclovir, is used for oral administration.	2.6	1	2-aminopurines; propane-1,3-diols	antiviral drug
4-hydroxyquinazoline 4-oxo-3,4-dihydroquinazoline: structure in first source	2.6	1	quinazolines
tegaserod tegaserod: a nonbenzamide 5-hydroxytryptamine(4) agonist; used in treatment of irritable bowel syndrome; marketing suspended 2007 in US due to higher incidence of MI, stroke, and unstable angina; structure given in first source	2.6	1	carboxamidine; guanidines; hydrazines; indoles	gastrointestinal drug; serotonergic agonist
norclozapine norclozapine: structure given in first source. N-desmethylclozapine : A dibenzodoazepine substituted with chloro and piperazino groups which is a major metabolite of clozapine; a potent and selective 5-HT2C serotonin receptor antagonist.	2.6	1	dibenzodiazepine; organochlorine compound; piperazines	delta-opioid receptor agonist; metabolite; serotonergic antagonist
pemetrexed pemetrexed disodium : An organic sodium salt that is the disodium salt of N-{4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl}-L-glutamic acid. Inhibits thymidylate synthase (TS), 421 dihydrofolate reductase (DHFR), and glycinamide ribonucleotide formyltransferase (GARFT).	2.6	1	N-acyl-L-glutamic acid; pyrrolopyrimidine	antimetabolite; antineoplastic agent; EC 1.5.1.3 (dihydrofolate reductase) inhibitor; EC 2.1.1.45 (thymidylate synthase) inhibitor; EC 2.1.2.2 (phosphoribosylglycinamide formyltransferase) inhibitor
aprepitant Aprepitant: A morpholine neurokinin-1 (NK1) receptor antagonist that is used in the management of nausea and vomiting caused by DRUG THERAPY, and for the prevention of POSTOPERATIVE NAUSEA AND VOMITING.. aprepitant : A morpholine-based antiemetic, which is or the prevention of acute and delayed nausea and vomiting associated with initial and repeat courses of highly emetogenic cancer chemotherapy. Aprepitant is a selective high-affinity antagonist of human substance P/neurokinin 1 (NK1) receptors.	2.6	1	(trifluoromethyl)benzenes; cyclic acetal; morpholines; triazoles	antidepressant; antiemetic; neurokinin-1 receptor antagonist; peripheral nervous system drug; substance P receptor antagonist
azilsartan azilsartan: an angiotensin type 1 receptor blocker; receptor blocker. azilsartan : A benzimidazolecarboxylic acid that is benzimidazole-7-carboxylic acid substituted at position 2 by a methoxy group and at position 1 by a 2'-[(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl group. Used (as the prodrug, azilsartan medoxomil) for treatment of hypertension.	2.6	1	1,2,4-oxadiazole; aromatic ether; benzimidazolecarboxylic acid	angiotensin receptor antagonist; antihypertensive agent
hesperadin [no description available]	2.6	1
6-bromoindirubin-3'-acetoxime 6-bromoindirubin-3'-acetoxime: a synthetic derivative of a compound from the Mediterranean mollusk Hexaplex trunculus, protects cells from varicella infection	2.6	1
n'-(3,4-dihydroxybenzylidene)-3-hydroxy-2-naphthahydrazide [no description available]	2.6	1	catechols; hydrazide; hydrazone; naphthols	EC 3.6.5.5 (dynamin GTPase) inhibitor
XL413 XL413 : A benzofuropyrimidine that is 3,4-dihydro[1]benzofuro[3,2-d]pyrimidine substituted by (2S)-pyrrolidin-2-yl, oxo and chloro groups at positions 2, 4, and 8, respectively. It is a potent ATP competitive inhibitor of Cdc7 kinase (IC50 = 3.4 nM) and exhibits anticancer properties.	2.6	1	benzofuropyrimidine; organochlorine compound; pyrrolidines	antineoplastic agent; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor
me0328 ME0328: inhibits ARTD3; structure in first source	2.6	1
nvp-tnks656 [no description available]	2.6	1

Condition	Relationship Strength	Studies	Trials
Carcinoma, Ehrlich Tumor A transplantable, poorly differentiated malignant tumor which appeared originally as a spontaneous breast carcinoma in a mouse. It grows in both solid and ascitic forms.	2.66	3	0
Palmoplantaris Pustulosis [description not available]	3.35	7	0
Psoriasis A common genetically determined, chronic, inflammatory skin disease characterized by rounded erythematous, dry, scaling patches. The lesions have a predilection for nails, scalp, genitalia, extensor surfaces, and the lumbosacral region. Accelerated epidermopoiesis is considered to be the fundamental pathologic feature in psoriasis.	3.35	7	0
Fibrosarcoma A sarcoma derived from deep fibrous tissue, characterized by bundles of immature proliferating fibroblasts with variable collagen formation, which tends to invade locally and metastasize by the bloodstream. (Stedman, 25th ed)	2.01	1	0
Cystic Fibrosis of Pancreas [description not available]	2.46	2	0
Cystic Fibrosis An autosomal recessive genetic disease of the EXOCRINE GLANDS. It is caused by mutations in the gene encoding the CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR expressed in several organs including the LUNG, the PANCREAS, the BILIARY SYSTEM, and the SWEAT GLANDS. Cystic fibrosis is characterized by epithelial secretory dysfunction associated with ductal obstruction resulting in AIRWAY OBSTRUCTION; chronic RESPIRATORY INFECTIONS; PANCREATIC INSUFFICIENCY; maldigestion; salt depletion; and HEAT PROSTRATION.	2.46	2	0
Encephalitis, Polio [description not available]	2.06	1	0
Poliomyelitis An acute infectious disease of humans, particularly children, caused by any of three serotypes of human poliovirus (POLIOVIRUS). Usually the infection is limited to the gastrointestinal tract and nasopharynx, and is often asymptomatic. The central nervous system, primarily the spinal cord, may be affected, leading to rapidly progressive paralysis, coarse FASCICULATION and hyporeflexia. Motor neurons are primarily affected. Encephalitis may also occur. The virus replicates in the nervous system, and may cause significant neuronal loss, most notably in the spinal cord. A rare related condition, nonpoliovirus poliomyelitis, may result from infections with nonpoliovirus enteroviruses. (From Adams et al., Principles of Neurology, 6th ed, pp764-5)	2.06	1	0
Vitiligo A disorder consisting of areas of macular depigmentation, commonly on extensor aspects of extremities, on the face or neck, and in skin folds. Age of onset is often in young adulthood and the condition tends to progress gradually with lesions enlarging and extending until a quiescent state is reached.	7.4	2	0
Rheumatoid Arthritis [description not available]	2.31	1	0
Arthritis, Rheumatoid A chronic systemic disease, primarily of the joints, marked by inflammatory changes in the synovial membranes and articular structures, widespread fibrinoid degeneration of the collagen fibers in mesenchymal tissues, and by atrophy and rarefaction of bony structures. Etiology is unknown, but autoimmune mechanisms have been implicated.	2.31	1	0
Acute Liver Injury, Drug-Induced [description not available]	3.21	4	0
Chemical and Drug Induced Liver Injury A spectrum of clinical liver diseases ranging from mild biochemical abnormalities to ACUTE LIVER FAILURE, caused by drugs, drug metabolites, herbal and dietary supplements and chemicals from the environment.	3.21	4	0
Chemical and Drug Induced Liver Injury, Chronic Liver disease lasting six months or more, caused by an adverse effect of a drug or chemical. The adverse effect may be caused by drugs, drug metabolites, chemicals from the environment, or an idiosyncratic response.	3.8	1	1
Age-Related Osteoporosis [description not available]	3.38	5	0
Bone Loss, Perimenopausal [description not available]	2.6	1	0
Osteoporosis Reduction of bone mass without alteration in the composition of bone, leading to fractures. Primary osteoporosis can be of two major types: postmenopausal osteoporosis (OSTEOPOROSIS, POSTMENOPAUSAL) and age-related or senile osteoporosis.	3.38	5	0
Osteoporosis, Postmenopausal Metabolic disorder associated with fractures of the femoral neck, vertebrae, and distal forearm. It occurs commonly in women within 15-20 years after menopause, and is caused by factors associated with menopause including estrogen deficiency.	2.6	1	0
Breast Cancer [description not available]	2.8	3	0
Breast Neoplasms Tumors or cancer of the human BREAST.	2.8	3	0
Disease Models, Animal Naturally-occurring or experimentally-induced animal diseases with pathological processes analogous to human diseases.	2.82	3	0
Cancer of Liver [description not available]	2.15	1	0
Liver Neoplasms Tumors or cancer of the LIVER.	2.15	1	0
Adenocarcinoma Of Kidney [description not available]	2.17	1	0
Cancer of Kidney [description not available]	2.17	1	0
Carcinoma, Renal Cell A heterogeneous group of sporadic or hereditary carcinoma derived from cells of the KIDNEYS. There are several subtypes including the clear cells, the papillary, the chromophobe, the collecting duct, the spindle cells (sarcomatoid), or mixed cell-type carcinoma.	2.17	1	0
Kidney Neoplasms Tumors or cancers of the KIDNEY.	2.17	1	0
Cancer of Prostate [description not available]	2.17	1	0
Prostatic Neoplasms Tumors or cancer of the PROSTATE.	2.17	1	0
Innate Inflammatory Response [description not available]	2.55	2	0
Parodontosis [description not available]	2.17	1	0
Pericementitis [description not available]	2.17	1	0
Alveolar Bone Atrophy [description not available]	2.17	1	0
Inflammation A pathological process characterized by injury or destruction of tissues caused by a variety of cytologic and chemical reactions. It is usually manifested by typical signs of pain, heat, redness, swelling, and loss of function.	7.55	2	0
Periodontal Diseases Pathological processes involving the PERIODONTIUM including the gum (GINGIVA), the alveolar bone (ALVEOLAR PROCESS), the DENTAL CEMENTUM, and the PERIODONTAL LIGAMENT.	2.17	1	0
Periodontitis Inflammation and loss of connective tissues supporting or surrounding the teeth. This may involve any part of the PERIODONTIUM. Periodontitis is currently classified by disease progression (CHRONIC PERIODONTITIS; AGGRESSIVE PERIODONTITIS) instead of age of onset. (From 1999 International Workshop for a Classification of Periodontal Diseases and Conditions, American Academy of Periodontology)	7.17	1	0
Bile Duct Obstruction, Intrahepatic [description not available]	2.21	1	0
Cholestasis, Intrahepatic Impairment of bile flow due to injury to the HEPATOCYTES; BILE CANALICULI; or the intrahepatic bile ducts (BILE DUCTS, INTRAHEPATIC).	2.21	1	0
Body Weight The mass or quantity of heaviness of an individual. It is expressed by units of pounds or kilograms.	2.54	2	0
Deficiency, Yang [description not available]	2.21	1	0
Fatty Liver, Nonalcoholic [description not available]	2.21	1	0
Non-alcoholic Fatty Liver Disease Fatty liver finding without excessive ALCOHOL CONSUMPTION.	2.21	1	0
Lung Injury, Acute [description not available]	2.08	1	0
Experimental Lung Inflammation Inflammation of any part, segment or lobe, of the lung parenchyma.	2.08	1	0
Pneumonia Infection of the lung often accompanied by inflammation.	2.08	1	0
Acute Lung Injury A condition of lung damage that is characterized by bilateral pulmonary infiltrates (PULMONARY EDEMA) rich in NEUTROPHILS, and in the absence of clinical HEART FAILURE. This can represent a spectrum of pulmonary lesions, endothelial and epithelial, due to numerous factors (physical, chemical, or biological).	2.08	1	0
B Virus Infection [description not available]	2.08	1	0
Alloxan Diabetes [description not available]	2.1	1	0
Bone Cancer [description not available]	2.1	1	0
Osteogenic Sarcoma [description not available]	2.1	1	0
Bone Neoplasms Tumors or cancer located in bone tissue or specific BONES.	2.1	1	0
Osteosarcoma A sarcoma originating in bone-forming cells, affecting the ends of long bones. It is the most common and most malignant of sarcomas of the bones, and occurs chiefly among 10- to 25-year-old youths. (From Stedman, 25th ed)	2.1	1	0
Ciliophora Infections Infections with protozoa of the phylum CILIOPHORA.	2.11	1	0
Fish Diseases Diseases of freshwater, marine, hatchery or aquarium fish. This term includes diseases of both teleosts (true fish) and elasmobranchs (sharks, rays and skates).	2.11	1	0
Asthma, Bronchial [description not available]	2.13	1	0
Asthma A form of bronchial disorder with three distinct components: airway hyper-responsiveness (RESPIRATORY HYPERSENSITIVITY), airway INFLAMMATION, and intermittent AIRWAY OBSTRUCTION. It is characterized by spasmodic contraction of airway smooth muscle, WHEEZING, and dyspnea (DYSPNEA, PAROXYSMAL).	7.13	1	0
Bronchial Hyperreactivity Tendency of the smooth muscle of the tracheobronchial tree to contract more intensely in response to a given stimulus than it does in the response seen in normal individuals. This condition is present in virtually all symptomatic patients with asthma. The most prominent manifestation of this smooth muscle contraction is a decrease in airway caliber that can be readily measured in the pulmonary function laboratory.	2.13	1	0
Injuries, Spinal Cord [description not available]	2.15	1	0
Spinal Cord Injuries Penetrating and non-penetrating injuries to the spinal cord resulting from traumatic external forces (e.g., WOUNDS, GUNSHOT; WHIPLASH INJURIES; etc.).	2.15	1	0
Cancer of Lung [description not available]	2.13	1	0
Invasiveness, Neoplasm [description not available]	2.13	1	0
Lung Neoplasms Tumors or cancer of the LUNG.	2.13	1	0
Sensitivity and Specificity Binary classification measures to assess test results. Sensitivity or recall rate is the proportion of true positives. Specificity is the probability of correctly determining the absence of a condition. (From Last, Dictionary of Epidemiology, 2d ed)	2.73	3	0
HbS Disease [description not available]	2.05	1	0
Anemia, Cooley's [description not available]	2.05	1	0
Anemia, Sickle Cell A disease characterized by chronic hemolytic anemia, episodic painful crises, and pathologic involvement of many organs. It is the clinical expression of homozygosity for hemoglobin S.	2.05	1	0
beta-Thalassemia A disorder characterized by reduced synthesis of the beta chains of hemoglobin. There is retardation of hemoglobin A synthesis in the heterozygous form (thalassemia minor), which is asymptomatic, while in the homozygous form (thalassemia major, Cooley's anemia, Mediterranean anemia, erythroblastic anemia), which can result in severe complications and even death, hemoglobin A synthesis is absent.	2.05	1	0
Neuroblastoma A common neoplasm of early childhood arising from neural crest cells in the sympathetic nervous system, and characterized by diverse clinical behavior, ranging from spontaneous remission to rapid metastatic progression and death. This tumor is the most common intraabdominal malignancy of childhood, but it may also arise from thorax, neck, or rarely occur in the central nervous system. Histologic features include uniform round cells with hyperchromatic nuclei arranged in nests and separated by fibrovascular septa. Neuroblastomas may be associated with the opsoclonus-myoclonus syndrome. (From DeVita et al., Cancer: Principles and Practice of Oncology, 5th ed, pp2099-2101; Curr Opin Oncol 1998 Jan;10(1):43-51)	7.07	1	0
Cancer of Stomach [description not available]	2.01	1	0
Stomach Neoplasms Tumors or cancer of the STOMACH.	2.01	1	0
Amnesia-Memory Loss [description not available]	2.03	1	0
Amnesia Pathologic partial or complete loss of the ability to recall past experiences (AMNESIA, RETROGRADE) or to form new memories (AMNESIA, ANTEROGRADE). This condition may be of organic or psychologic origin. Organic forms of amnesia are usually associated with dysfunction of the DIENCEPHALON or HIPPOCAMPUS. (From Adams et al., Principles of Neurology, 6th ed, pp426-7)	2.03	1	0
Cell Transformation, Neoplastic Cell changes manifested by escape from control mechanisms, increased growth potential, alterations in the cell surface, karyotypic abnormalities, morphological and biochemical deviations from the norm, and other attributes conferring the ability to invade, metastasize, and kill.	1.96	1	0
Actinic Reticuloid Syndrome [description not available]	2.66	3	0
Kaposi Disease [description not available]	2.65	3	0
Xeroderma Pigmentosum A rare, pigmentary, and atrophic autosomal recessive disease. It is manifested as an extreme photosensitivity to ULTRAVIOLET RAYS as the result of a deficiency in the enzyme that permits excisional repair of ultraviolet-damaged DNA.	2.65	3	0
Viral Diseases [description not available]	1.98	1	0
Virus Diseases A general term for diseases caused by viruses.	1.98	1	0
HIV Human immunodeficiency virus. A non-taxonomic and historical term referring to any of two species, specifically HIV-1 and/or HIV-2. Prior to 1986, this was called human T-lymphotropic virus type III/lymphadenopathy-associated virus (HTLV-III/LAV). From 1986-1990, it was an official species called HIV. Since 1991, HIV was no longer considered an official species name; the two species were designated HIV-1 and HIV-2.	1.98	1	0
Contact Dermatitis [description not available]	2.38	2	0
Dermatitis, Contact A type of acute or chronic skin reaction in which sensitivity is manifested by reactivity to materials or substances coming in contact with the skin. It may involve allergic or non-allergic mechanisms.	2.38	2	0
Dermatitis, Contact, Phototoxic [description not available]	1.99	1	0
Erythema Redness of the skin produced by congestion of the capillaries. This condition may result from a variety of disease processes.	3.3	2	0
Affective Disorders, Psychotic Disorders in which the essential feature is a severe disturbance in mood (depression, anxiety, elation, and excitement) accompanied by psychotic symptoms such as delusions, hallucinations, gross impairment in reality testing, etc.	2	1	0
Abnormalities, Autosome [description not available]	1.95	1	0
Anemia, Fanconi [description not available]	1.98	1	0
Fanconi Anemia Congenital disorder affecting all bone marrow elements, resulting in ANEMIA; LEUKOPENIA; and THROMBOPENIA, and associated with cardiac, renal, and limb malformations as well as dermal pigmentary changes. Spontaneous CHROMOSOME BREAKAGE is a feature of this disease along with predisposition to LEUKEMIA. There are at least 7 complementation groups in Fanconi anemia: FANCA, FANCB, FANCC, FANCD1, FANCD2, FANCE, FANCF, FANCG, and FANCL. (from Online Mendelian Inheritance in Man, http://www.ncbi.nlm.nih.gov/entrez/dispomim.cgi?id=227650, August 20, 2004)	1.98	1	0
Dermatoses [description not available]	3.77	2	0
Skin Diseases Diseases involving the DERMIS or EPIDERMIS.	3.77	2	0
Delayed Hypersensitivity [description not available]	1.97	1	0
AIDS Seroconversion [description not available]	1.97	1	0
Cytomegalovirus A genus of the family HERPESVIRIDAE, subfamily BETAHERPESVIRINAE, infecting the salivary glands, liver, spleen, lungs, eyes, and other organs, in which they produce characteristically enlarged cells with intranuclear inclusions. Infection with Cytomegalovirus is also seen as an opportunistic infection in AIDS.	1.96	1	0

angelicin

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