Target type: biologicalprocess
Any process that stops, prevents, or reduces the frequency, rate or extent of the inflammatory response. [GOC:ai]
Negative regulation of inflammatory response is a complex biological process that involves a series of tightly regulated events designed to control and limit the intensity and duration of inflammation. This process is essential for preventing excessive inflammation, which can lead to tissue damage and disease. Here's a detailed breakdown of the key steps involved:
1. **Initial Trigger and Recognition:** Inflammation is typically triggered by an initial insult, such as infection, injury, or tissue damage. The immune system recognizes these triggers through pattern recognition receptors (PRRs) present on immune cells. These receptors bind to pathogen-associated molecular patterns (PAMPs) from pathogens or damage-associated molecular patterns (DAMPs) released from damaged cells, initiating the inflammatory cascade.
2. **Activation of Inflammatory Mediators:** Upon recognition, the PRRs trigger signaling pathways within the immune cells, leading to the production and release of pro-inflammatory mediators. These mediators include:
* **Cytokines:** Signaling molecules like TNF-α, IL-1β, IL-6, and others that act as messengers between immune cells, promoting inflammation.
* **Chemokines:** Chemotactic factors that attract immune cells to the site of inflammation.
* **Eicosanoids:** Lipid mediators like prostaglandins, leukotrienes, and thromboxanes, which regulate vascular permeability, pain, and other inflammatory responses.
3. **Recruitment of Immune Cells:** The pro-inflammatory mediators attract immune cells, primarily neutrophils and macrophages, to the site of inflammation. These cells migrate from the bloodstream into the affected tissue, driven by chemotactic gradients.
4. **Inflammation Resolution and Repair:** While inflammation is necessary for defense, it must be tightly controlled to prevent damage. Negative regulation of inflammation involves a series of processes to:
* **Limit the Release of Inflammatory Mediators:** Immune cells express negative regulators, like IL-10 and TGF-β, which counteract the pro-inflammatory signals, reducing the production of inflammatory mediators.
* **Promote Apoptotic Cell Death:** Inflammatory cells undergo programmed cell death (apoptosis) to eliminate their pro-inflammatory activity and prevent excessive damage.
* **Clear Debris and Promote Tissue Repair:** Macrophages switch from pro-inflammatory to anti-inflammatory phenotypes, engulfing cellular debris and promoting tissue repair through the release of growth factors and other mediators.
* **Restore Homeostasis:** Once the threat is neutralized, the immune system gradually returns to a quiescent state, restoring tissue homeostasis and resolving inflammation.
5. **Negative Regulation Mechanisms:** Several mechanisms contribute to the negative regulation of inflammatory response:
* **Feedback Inhibition:** Pro-inflammatory cytokines, like IL-1β and TNF-α, can activate signaling pathways that suppress their own production, creating a negative feedback loop.
* **Anti-Inflammatory Cytokines:** IL-10 and TGF-β are potent anti-inflammatory cytokines that downregulate the expression of pro-inflammatory mediators and promote immune cell apoptosis.
* **Apoptotic Cell Death:** The programmed death of inflammatory cells eliminates their pro-inflammatory activity, reducing the intensity of inflammation.
* **Antioxidant Enzymes:** Enzymes like superoxide dismutase and catalase neutralize reactive oxygen species (ROS), which can contribute to tissue damage during inflammation.
* **Resolution Phase Mediators:** Specialized pro-resolving mediators (SPMs), like lipoxins and resolvins, actively promote the resolution of inflammation by dampening inflammation, promoting phagocytosis, and resolving inflammation-associated edema.
6. **Disruption of Negative Regulation:** Dysregulation of negative regulation mechanisms can lead to chronic inflammation, a state of persistent and uncontrolled inflammation that underlies many diseases, including autoimmune disorders, inflammatory bowel disease, and certain types of cancer.
Negative regulation of inflammatory response is a complex and essential process that ensures the appropriate control and resolution of inflammation. By maintaining a delicate balance between pro-inflammatory and anti-inflammatory signals, the immune system can effectively defend against threats without causing excessive damage to the host.'
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| Protein | Definition | Taxonomy |
|---|---|---|
| Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 | [no definition available] | Bos taurus (cattle) |
| Beta-casein | A beta-casein that is encoded in the genome of cow. [OMA:P02666, PRO:DAN] | Bos taurus (cattle) |
| Prostaglandin E2 receptor EP4 subtype | [no definition available] | Canis lupus familiaris (dog) |
| Peroxisome proliferator-activated receptor delta | A peroxisome proliferator-activated receptor delta that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q03181] | Homo sapiens (human) |
| Bile acid receptor | A bile acid receptor that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q96RI1] | Homo sapiens (human) |
| Peroxisome proliferator-activated receptor gamma | A peroxisome proliferator-activated receptor gamma that is encoded in the genome of human. [PRO:DNx, UniProtKB:P37231] | Homo sapiens (human) |
| Matrix metalloproteinase-26 | A matrix metalloproteinase-26 that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q9NRE1] | Homo sapiens (human) |
| Sharpin | A sharpin that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q9H0F6] | Homo sapiens (human) |
| G-protein coupled estrogen receptor 1 | A G-protein coupled estrogen receptor 1 that is encoded in the genome of human. [PRO:WCB, UniProtKB:Q99527] | Homo sapiens (human) |
| NACHT, LRR and PYD domains-containing protein 3 | A NACHT, LRR and PYD domains-containing protein 3 that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q96P20] | Homo sapiens (human) |
| Lymphokine-activated killer T-cell-originated protein kinase | A lymphokine-activated killer T-cell-originated protein kinase that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q96KB5] | Homo sapiens (human) |
| Growth hormone secretagogue receptor type 1 | A growth hormone secretagogue receptor that is encoded in the genome of human. [PRO:WCB, UniProtKB:Q92847] | Homo sapiens (human) |
| Free fatty acid receptor 4 | A free fatty acid receptor 4 that is encoded in the genome of human. [PRO:WCB, UniProtKB:Q5NUL3] | Homo sapiens (human) |
| Prostacyclin synthase | A prostacyclin synthase that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q16647] | Homo sapiens (human) |
| Nuclear receptor subfamily 1 group D member 2 | A nuclear receptor subfamily 1 group D member 2 that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q14995] | Homo sapiens (human) |
| Mitogen-activated protein kinase 7 | A mitogen-activated protein kinase 7 that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q13164] | Homo sapiens (human) |
| Oxysterols receptor LXR-alpha | An oxysterols receptor LXR-alpha that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q13133] | Homo sapiens (human) |
| Peroxisome proliferator-activated receptor alpha | A peroxisome proliferator-activated receptor alpha that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q07869] | Homo sapiens (human) |
| Tyrosine-protein kinase receptor TYRO3 | A tyrosine-protein kinase receptor TYRO3 that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q06418] | Homo sapiens (human) |
| Protein kinase C delta type | A protein kinase C delta type that is encoded in the genome of human. [PRO:WCB, UniProtKB:Q05655] | Homo sapiens (human) |
| Angiopoietin-1 receptor | An angiopoietin-1 receptor that is encoded in the genome of human. [PRO:WCB, UniProtKB:Q02763] | Homo sapiens (human) |
| Hepcidin | A hepcidin that is encoded in the genome of human. [PRO:DNx, UniProtKB:P81172] | Homo sapiens (human) |
| Interleukin-2 | An interleukin-2 that is encoded in the genome of human. [PRO:CNA, UniProtKB:P60568] | Homo sapiens (human) |
| Signal transducer and activator of transcription 3 | A signal transducer and activator of transcription 3 that is encoded in the genome of human. [PRO:WCB, UniProtKB:P40763] | Homo sapiens (human) |
| Aryl hydrocarbon receptor | An aryl hydrocarbon receptor that is encoded in the genome of human. [PRO:DNx, UniProtKB:P35869] | Homo sapiens (human) |
| Prostaglandin E2 receptor EP4 subtype | A prostaglandin E2 receptor EP4 subtype that is encoded in the genome of human. [PRO:WCB, UniProtKB:P35408] | Homo sapiens (human) |
| Nuclear receptor ROR-alpha | A nuclear receptor ROR-alpha that is encoded in the genome of human. [PRO:DNx, UniProtKB:P35398] | Homo sapiens (human) |
| Adenosine receptor A2a | An adenosine receptor A2a that is encoded in the genome of human. [PRO:WCB, UniProtKB:P29274] | Homo sapiens (human) |
| N-formyl peptide receptor 2 | An N-formyl peptide receptor 2 that is encoded in the genome of human. [PRO:WCB, UniProtKB:P25090] | Homo sapiens (human) |
| Interleukin-10 | An interleukin-10 that is encoded in the genome of human. [PRO:JAN, UniProtKB:P22301] | Homo sapiens (human) |
| 5'-nucleotidase | A 5-nucleotidase that is encoded in the genome of human. [PRO:WCB, UniProtKB:P21589] | Homo sapiens (human) |
| Nuclear receptor subfamily 1 group D member 1 | A nuclear receptor subfamily 1 group D member 1 that is encoded in the genome of human. [PRO:DNx, UniProtKB:P20393] | Homo sapiens (human) |
| Nuclear factor NF-kappa-B p105 subunit | A nuclear factor NF-kappa-B p105 subunit that is encoded in the genome of human. [PRO:DNx] | Homo sapiens (human) |
| Tumor necrosis factor receptor superfamily member 1A | A tumor necrosis factor receptor superfamily member 1A that is encoded in the genome of human. [PRO:WCB, UniProtKB:P19438] | Homo sapiens (human) |
| Tyrosine-protein phosphatase non-receptor type 2 | A tyrosine-protein phosphatase non-receptor type 2 that is encoded in the genome of human. [PRO:DNx, UniProtKB:P17706] | Homo sapiens (human) |
| Breakpoint cluster region protein | A breakpoint cluster region protein that is encoded in the genome of human. [PRO:DNx, UniProtKB:P11274] | Homo sapiens (human) |
| Polyunsaturated fatty acid 5-lipoxygenase | A polyunsaturated fatty acid 5-lipoxygenase that is encoded in the genome of human. [PRO:DNx, UniProtKB:P09917] | Homo sapiens (human) |
| Neutrophil elastase | A neutrophil elastase that is encoded in the genome of human. [PRO:CNA, UniProtKB:P08246] | Homo sapiens (human) |
| Retinoblastoma-associated protein | A retinoblastoma-associated protein that is encoded in the genome of human. [PRO:DNx, UniProtKB:P06400] | Homo sapiens (human) |
| Vitamin K-dependent protein C | A vitamin K-dependent protein C that is encoded in the genome of human. [PRO:DNx, UniProtKB:P04070] | Homo sapiens (human) |
| Lysosomal acid glucosylceramidase | A lysosomal acid glucosylceramidase that is encoded in the genome of human. [PRO:DNx, UniProtKB:P04062] | Homo sapiens (human) |
| Adenosine deaminase | An adenosine deaminase that is encoded in the genome of human. [PRO:DNx, UniProtKB:P00813] | Homo sapiens (human) |
| Superoxide dismutase [Cu-Zn] | A superoxide dismutase [Cu-Zn] that is encoded in the genome of human. [PRO:DNx, UniProtKB:P00441] | Homo sapiens (human) |
| Group 10 secretory phospholipase A2 | A group 10 secretory phospholipase A2 that is encoded in the genome of human. [PRO:DNx, UniProtKB:O15496] | Homo sapiens (human) |
| Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 | An ectonucleotide pyrophosphatase/phosphodiesterase family member 3 that is encoded in the genome of human. [PRO:WCB, UniProtKB:O14638] | Homo sapiens (human) |
| Compound | Definition | Classes | Roles |
|---|---|---|---|
| 9-ethyladenine | |||
| dibenzofuran | dibenzofuran : A mancude organic heterotricyclic parent that consists of a furan ring flanked by two benzene rings ortho-fused across the 2,3- and 4,5-positions. dibenzofurans : Any organic heterotricyclic compound based on a dibenzofuran skeleton and its substituted derivatives thereof. Dibenzofurans: Compounds that include the structure of dibenzofuran. | dibenzofurans; mancude organic heterotricyclic parent; polycyclic heteroarene | xenobiotic |
| palmitic acid | hexadecanoic acid : A straight-chain, sixteen-carbon, saturated long-chain fatty acid. Palmitic Acid: A common saturated fatty acid found in fats and waxes including olive oil, palm oil, and body lipids. | long-chain fatty acid; straight-chain saturated fatty acid | algal metabolite; Daphnia magna metabolite; EC 1.1.1.189 (prostaglandin-E2 9-reductase) inhibitor; plant metabolite |
| xanthine | 7H-xanthine : An oxopurine in which the purine ring is substituted by oxo groups at positions 2 and 6 and N-7 is protonated. 9H-xanthine : An oxopurine in which the purine ring is substituted by oxo groups at positions 2 and 6 and N-9 is protonated. | xanthine | Saccharomyces cerevisiae metabolite |
| 1,3-diethyl-8-phenylxanthine | 1,3-diethyl-8-phenylxanthine: structure given in first source | ||
| 1,3-dipropyl-8-cyclopentylxanthine | DPCPX : An oxopurine that is 7H-xanthine substituted at positions 1 and 3 by propyl groups and at position 8 by a cyclohexyl group. | oxopurine | adenosine A1 receptor antagonist; EC 3.1.4.* (phosphoric diester hydrolase) inhibitor |
| 1,3-dipropyl-8-(4-sulfophenyl)xanthine | 1,3-dipropyl-8-(4-sulfophenyl)xanthine: adenosine receptor antagonist | ||
| edelfosine | 1-octadecyl-2-methylglycero-3-phosphocholine : A glycerophosphocholine that is glycero-3-phosphocholine substituted at positions 1 and 2 by octadecyl and methyl groups respectively. edelfosine : A racemate comprising equimolar amounts of (R)- and (S)-edelfosine. edelfosine: RN given refers to parent cpd | glycerophosphocholine | |
| 2,4,6-tribromophenol | bromophenol | environmental contaminant; fungicide; marine metabolite | |
| gw 2433 | GW 2433: binds peroxisome proliferator-activated receptor alpha (PPARalpha); structure in first source | ||
| 3,4-dichloroisocoumarin | 3,4-dichloroisocoumarin : A member of the class of isocoumarins that is isocoumarin substituted by chloro groups at positions 3 and 4. It is a serine protease inhibitor. | isocoumarins; organochlorine compound | geroprotector; serine protease inhibitor |
| 3-methylcholanthrene | 3-methylcholanthrene : A pentacyclic ortho- and peri-fused polycyclic arene consisting of a dihydrocyclopenta[ij]tetraphene ring system with a methyl substituent at the 3-position. Methylcholanthrene: A carcinogen that is often used in experimental cancer studies. | ortho- and peri-fused polycyclic arene | aryl hydrocarbon receptor agonist; carcinogenic agent |
| enprofylline | enprofylline : Xanthine bearing a propyl substituent at position 3. A bronchodilator, it is used for the symptomatic treatment of asthma and chronic obstructive pulmonary disease, and in the management of cerebrovascular insufficiency, sickle cell disease, and diabetic neuropathy. | oxopurine | anti-arrhythmia drug; anti-asthmatic drug; bronchodilator agent; non-steroidal anti-inflammatory drug |
| cgp 52411 | 4,5-dianilinophthalimide : Phthalimide substituted at the 4- and 5-positions by anilino groups. 4,5-dianilinophthalimide: structure given in first source | phthalimides | geroprotector; tyrosine kinase inhibitor |
| N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenamide | retinoid | ||
| 5-(n,n-hexamethylene)amiloride | 5-(N,N-hexamethylene)amiloride : A member of the class of pyrazines that is amiloride in which the two amino hydrogens at position N-5 are replaced by a hexamethylene moiety, resulting in the formation of an azepane ring. 5-(N,N-hexamethylene)amiloride: inhibitor of Na+-H+ exchange; has anti-HIV-1 activity | aromatic amine; azepanes; guanidines; monocarboxylic acid amide; organochlorine compound; pyrazines | antineoplastic agent; apoptosis inducer; odorant receptor antagonist; sodium channel blocker |
| 5-iodo-2-(oxaloamino)benzoic acid | organoiodine compound | ||
| 5,11-dihydroindolo[3,2-b]carbazole-12-carboxaldehyde | indolocarbazole | ||
| 8-(4-sulfophenyl)theophylline | 8-(4-sulfophenyl)theophylline: adenosine antagonist | ||
| 8-cyclopentyl-1,3-dimethylxanthine | 8-cyclopentyl-1,3-dimethylxanthine: prolongs epileptic seizures in rats | oxopurine | |
| 8-phenyltheophylline | 8-phenyltheophylline: purinergic P1 receptor antagonist | ||
| aa 861 | 2,3,5-trimethyl-6-(12-hydroxy-5,10-dodecadiynyl)-1,4-benzoquinone: structure given in first source docebenone : A member of the class of benzoquinones that is p-benzoquinone in which the hydrogens are substituted by three methyl groups and a 12-hydroxydodeca-5,10-diyn-1-yl group. | 1,4-benzoquinones; acetylenic compound; primary alcohol | EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor; ferroptosis inhibitor |
| 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) | monocarboxylic acid amide; sulfonamide; thiadiazoles | anticonvulsant; diuretic; EC 4.2.1.1 (carbonic anhydrase) inhibitor |
| ambroxol | Ambroxol: A metabolite of BROMHEXINE that stimulates mucociliary action and clears the air passages in the respiratory tract. It is usually administered as the hydrochloride. | aromatic amine | |
| pimagedine | aminoguanidine : A one-carbon compound whose unique structure renders it capable of acting as a derivative of hydrazine, guanidine or formamide. pimagedine: diamine oxidase & nitric oxide synthase inhibitor; an advanced glycosylation end product inhibitor; used in the treatment of diabetic complications; structure | guanidines; one-carbon compound | EC 1.14.13.39 (nitric oxide synthase) inhibitor; EC 1.4.3.4 (monoamine oxidase) inhibitor |
| theophylline | dimethylxanthine | adenosine receptor antagonist; anti-asthmatic drug; anti-inflammatory agent; bronchodilator agent; drug metabolite; EC 3.1.4.* (phosphoric diester hydrolase) inhibitor; fungal metabolite; human blood serum metabolite; immunomodulator; muscle relaxant; vasodilator agent | |
| anthralin | anthralin : An anthracene compound derived by the substitution of -OH groups for hydrogen at C-1 and C-8, and with an oxo group at C-9. Anthralin: An anthracene derivative that disrupts MITOCHONDRIA function and structure and is used for the treatment of DERMATOSES, especially PSORIASIS. It may cause FOLLICULITIS. | anthracenes | antipsoriatic |
| 2,2-bis(4-glycidyloxyphenyl)propane | 2,2-bis(4-glycidyloxyphenyl)propane: structure | diarylmethane | |
| benzbromarone | benzbromarone : 1-Benzofuran substituted at C-2 and C-3 by an ethyl group and a 3,5-dibromo-4-hydroxybenzoyl group respectively. An inhibitor of CYP2C9, it is used as an anti-gout medication. Benzbromarone: Uricosuric that acts by increasing uric acid clearance. It is used in the treatment of gout. | 1-benzofurans; aromatic ketone | uricosuric drug |
| benzo(a)pyrene | Benzo(a)pyrene: A potent mutagen and carcinogen. It is a public health concern because of its possible effects on industrial workers, as an environmental pollutant, an as a component of tobacco smoke. benzo[a]pyrene : An ortho- and peri-fused polycyclic arene consisting of five fused benzene rings. | ortho- and peri-fused polycyclic arene | carcinogenic agent; mouse metabolite |
| beta-naphthoflavone | beta-naphthoflavone : An extended flavonoid resulting from the formal fusion of a benzene ring with the f side of flavone. beta-Naphthoflavone: A polyaromatic hydrocarbon inducer of P4501A1 and P4501A2 cytochromes. (Proc Soc Exp Biol Med 1994 Dec:207(3):302-308) | extended flavonoid; naphtho-gamma-pyrone; organic heterotricyclic compound | aryl hydrocarbon receptor agonist |
| bisacodyl | Bisacodyl: A diphenylmethane stimulant laxative used for the treatment of CONSTIPATION and for bowel evacuation. (From Martindale, The Extra Pharmacopoeia, 30th ed, p871) | diarylmethane | |
| bisindolylmaleimide i | bisindolylmaleimide I: a bis(indolyl)maleimide | ||
| bisindolylmaleimide iv | indoles; maleimides | ||
| ro 31-8425 | |||
| bithionol | bithionol : An aryl sulfide that is diphenyl sulfide in which each phenyl group is substituted at position 2 by hydroxy and at positions 3 and 5 by chlorine. A fungicide and anthelmintic, it was used in various topical drug products for the treatment of liver flukes, but withdrawn after being shown to be a potent photosensitizer with the potential to cause serious skin disorders. Bithionol: Halogenated anti-infective agent that is used against trematode and cestode infestations. | aryl sulfide; bridged diphenyl antifungal drug; bridged diphenyl fungicide; dichlorobenzene; organochlorine pesticide; polyphenol | antifungal agrochemical; antiplatyhelmintic drug |
| caffeine | purine alkaloid; trimethylxanthine | adenosine A2A receptor antagonist; adenosine receptor antagonist; adjuvant; central nervous system stimulant; diuretic; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor; EC 3.1.4.* (phosphoric diester hydrolase) inhibitor; environmental contaminant; food additive; fungal metabolite; geroprotector; human blood serum metabolite; mouse metabolite; mutagen; plant metabolite; psychotropic drug; ryanodine receptor agonist; xenobiotic | |
| candesartan cilexetil | candesartan cilexetil: a prodrug which is metabolized to an active form candesartan to exert its biological effects | biphenyls | |
| cannabinol | Cannabinol: A physiologically inactive constituent of Cannabis sativa L. | dibenzopyran | |
| celecoxib | organofluorine compound; pyrazoles; sulfonamide; toluenes | cyclooxygenase 2 inhibitor; geroprotector; non-narcotic analgesic; non-steroidal anti-inflammatory drug | |
| cetirizine | cetirizine : A member of the class of piperazines that is piperazine in which the hydrogens attached to nitrogen are replaced by a (4-chlorophenyl)(phenyl)methyl and a 2-(carboxymethoxy)ethyl group respectively. Cetirizine: A potent second-generation histamine H1 antagonist that is effective in the treatment of allergic rhinitis, chronic urticaria, and pollen-induced asthma. Unlike many traditional antihistamines, it does not cause drowsiness or anticholinergic side effects. | ether; monocarboxylic acid; monochlorobenzenes; piperazines | anti-allergic agent; environmental contaminant; H1-receptor antagonist; xenobiotic |
| cgs 15943 | 9-chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine: non-xanthine triazoloquinazoline adenosine antagonist CGS 15943 : A member of the class of triazoloquinazolines that is [1,2,4]triazolo[1,5-c]quinazoline substited at positions 2, 5 and 9 by furan-2-yl, amino and chloro groups respectively. A potent antagonist at adenosine A1 and adenosine A2A receptors. | aromatic amine; biaryl; furans; organochlorine compound; primary amino compound; quinazolines; triazoloquinazoline | adenosine A1 receptor antagonist; adenosine A2A receptor antagonist; antineoplastic agent; central nervous system stimulant |
| chelerythrine | chelerythrine : A benzophenanthridine alkaloid isolated from the root of Zanthoxylum simulans, Chelidonium majus L., and other Papaveraceae. | benzophenanthridine alkaloid; organic cation | antibacterial agent; antineoplastic agent; EC 2.7.11.13 (protein kinase C) inhibitor |
| chloroxine | chloroxine : A monohydroxyquinoline that is quinolin-8-ol in which the hydrogens at positions 5 and 7 have been substituted by chlorine. A synthetic antibacterial prepared by chlorination of quinolin-8-ol, it is used for the treatment of dandruff and seborrhoeic dermatitis of the scalp. | monohydroxyquinoline; organochlorine compound | antibacterial agent; antifungal drug; antiseborrheic |
| ciglitazone | ciglitazone : An aromatic ether that consists of 1,3-thiazolidine-2,4-dione with position 5 substituted by a 4-[(1-methylcyclohexyl)methoxy]benzyl group. A selective PPARgamma agonist. ciglitazone: structure given in second source; PPAR agonist used for type II diabetes | aromatic ether; thiazolidinone | antineoplastic agent; insulin-sensitizing drug |
| ciprofibrate | cyclopropanes; monocarboxylic acid; organochlorine compound | antilipemic drug | |
| clofibrate | angiokapsul: contains clofibrate & insoitolnicotinate | aromatic ether; ethyl ester; monochlorobenzenes | anticholesteremic drug; antilipemic drug; geroprotector; PPARalpha agonist |
| clofibric acid | clofibric acid : A monocarboxylic acid that is isobutyric acid substituted at position 2 by a p-chlorophenoxy group. It is a metabolite of the drug clofibrate. Clofibric Acid: An antilipemic agent that is the biologically active metabolite of CLOFIBRATE. | aromatic ether; monocarboxylic acid; monochlorobenzenes | anticholesteremic drug; antilipemic drug; antineoplastic agent; herbicide; marine xenobiotic metabolite; PPARalpha agonist |
| clotrimazole | conazole antifungal drug; imidazole antifungal drug; imidazoles; monochlorobenzenes | antiinfective agent; environmental contaminant; xenobiotic | |
| decanoic acid | decanoate : A fatty acid anion 10:0 that is the conjugate base of decanoic acid. decanoic acid : A C10, straight-chain saturated fatty acid. | medium-chain fatty acid; straight-chain saturated fatty acid | algal metabolite; anti-inflammatory agent; antibacterial agent; human metabolite; plant metabolite; volatile oil component |
| denbufylline | denbufylline: structure given in first source | oxopurine | |
| dichlorophen | Dichlorophen: Nontoxic laxative vermicide effective for taenia infestation. It tends to produce colic and nausea. It is also used as a veterinary fungicide, anthelmintic, and antiprotozoan. (From Merck, 11th ed.) | bridged diphenyl fungicide; diarylmethane | |
| stallimycin | |||
| econazole | 1-{2-(4-chlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl}imidazole : A member of the class of imidazoles that is 1-(2,4-dichlorophenyl)-2-(imidazol-1-yl)ethanol in which the hydroxyl hydrogen is replaced by a 4-chlorobenzyl group. econazole : A racemate composed of equimolar amounts of (R)- and (S)-econazole. Used (as its nitrate salt) to treat skin infections such as athlete's foot, jock itch, ringworm and other fungal skin infections. Econazole: An imidazole derivative that is commonly used as a topical antifungal agent. | dichlorobenzene; ether; imidazoles; monochlorobenzenes | |
| 9-(2-hydroxy-3-nonyl)adenine | 9-(2-hydroxy-3-nonyl)adenine: specific inhibitor of adenosine deaminase | ||
| embelin | embelin : A member of the class of dihydroxy-1,4-benzoquinones that is 2,5-dihydroxy-1,4-benzoquinone which is substituted by an undecyl group at position 3. Isolated from Lysimachia punctata and Embelia ribes, it exhibits antimicrobial, antineoplastic and inhibitory activity towards hepatitis C protease. embelin: from Embelia fruit (Myrsinaceae) | dihydroxy-1,4-benzoquinones | antimicrobial agent; antineoplastic agent; hepatitis C protease inhibitor; plant metabolite |
| emodin | 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. 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. | trihydroxyanthraquinone | antineoplastic agent; laxative; plant metabolite; tyrosine kinase inhibitor |
| endosulfan | endosulfan : A cyclic sulfite ester that is 1,5,5a,6,9,9a-hexahydro-6,9-methano-2,4,3-benzodioxathiepine 3-oxide substituted by chloro groups at positions 6, 7, 8, 9, 10 and 10. Endosulfan: A polychlorinated compound used for controlling a variety of insects. It is practically water-insoluble, but readily adheres to clay particles and persists in soil and water for several years. Its mode of action involves repetitive nerve-discharges positively correlated to increase in temperature. This compound is extremely toxic to most fish. (From Comp Biochem Physiol (C) 1993 Jul;105(3):347-61) | cyclic sulfite ester; cyclodiene organochlorine insecticide | acaricide; agrochemical; GABA-gated chloride channel antagonist; persistent organic pollutant |
| felodipine | felodipine : The mixed (methyl, ethyl) diester of 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid. A calcium-channel blocker, it lowers blood pressure by reducing peripheral vascular resistance through a highly selective action on smooth muscle in arteriolar resistance vessels. It is used in the management of hypertension and angina pectoris. Felodipine: A dihydropyridine calcium antagonist with positive inotropic effects. It lowers blood pressure by reducing peripheral vascular resistance through a highly selective action on smooth muscle in arteriolar resistance vessels. | dichlorobenzene; dihydropyridine; ethyl ester; methyl ester | anti-arrhythmia drug; antihypertensive agent; calcium channel blocker; vasodilator agent |
| fenofibrate | Pharmavit: a polyvitamin product, comprising vitamins A, D2, B1, B2, B6, C, E, nicotinamide, & calcium pantothene; may be a promising agent for application to human populations exposed to carcinogenic and genetic hazards of ionizing radiation; RN from CHEMLINE | aromatic ether; chlorobenzophenone; isopropyl ester; monochlorobenzenes | antilipemic drug; environmental contaminant; geroprotector; xenobiotic |
| flufenamic acid | flufenamic acid : An aromatic amino acid consisting of anthranilic acid carrying an N-(trifluoromethyl)phenyl substituent. An analgesic and anti-inflammatory, it is used in rheumatic disorders. Flufenamic Acid: An anthranilic acid derivative with analgesic, anti-inflammatory, and antipyretic properties. It is used in musculoskeletal and joint disorders and administered by mouth and topically. (From Martindale, The Extra Pharmacopoeia, 30th ed, p16) | aromatic amino acid; organofluorine compound | antipyretic; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug |
| flutrimazole | flutrimazole : An imidazole antifungal agent that is imidazole in which the hydrogen attached to the nitrogen is replaced by a 2,4'-difluorotrityl group. A topical antifungal agent which displays potent broad-spectrum in vitro activity against dermatophytes, filamentous fungi and yeasts. | imidazole antifungal drug; imidazoles; monofluorobenzenes | EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor |
| gemfibrozil | aromatic ether | antilipemic drug | |
| 2,5-dihydroxybenzoic acid | 2,5-dihydroxybenzoic acid : A dihydroxybenzoic acid having the two hydroxy groups at the 2- and 5-positions. 2,5-dihydroxybenzoic acid: RN given refers to parent cpd; a oxidative product of saligenin | dihydroxybenzoic acid | EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor; fungal metabolite; human metabolite; MALDI matrix material; mouse metabolite |
| glyburide | glyburide : An N-sulfonylurea that is acetohexamide in which the acetyl group is replaced by a 2-(5-chloro-2-methoxybenzamido)ethyl group. Glyburide: An antidiabetic sulfonylurea derivative with actions like those of chlorpropamide | monochlorobenzenes; N-sulfonylurea | anti-arrhythmia drug; EC 2.7.1.33 (pantothenate kinase) inhibitor; EC 3.6.3.49 (channel-conductance-controlling ATPase) inhibitor; hypoglycemic agent |
| go 6976 | indolocarbazole; organic heterohexacyclic compound | EC 2.7.11.13 (protein kinase C) inhibitor | |
| gossypol | Gossypol: A dimeric sesquiterpene found in cottonseed (GOSSYPIUM). The (-) isomer is active as a male contraceptive (CONTRACEPTIVE AGENTS, MALE) whereas toxic symptoms are associated with the (+) isomer. | ||
| n-(2-(methylamino)ethyl)-5-isoquinolinesulfonamide | isoquinolines; sulfonamide | ||
| n-(2-aminoethyl)-5-isoquinolinesulfonamide | |||
| 1-(5-isoquinolinesulfonyl)piperazine | isoquinolines | ||
| fasudil | 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. fasudil: intracellular calcium antagonist; structure in first source | isoquinolines; N-sulfonyldiazepane | antihypertensive agent; calcium channel blocker; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor; geroprotector; neuroprotective agent; nootropic agent; vasodilator agent |
| hexachlorophene | hexachlorophene : An organochlorine compound that is diphenylmethane in which each of the phenyl groups is substituted by chlorines at positions 2, 3, and 5, and by a hydroxy group at position 6. An antiseptic that is effective against Gram-positive organisms, it is used in soaps and creams for the treatment of various skin disorders. It is also used in agriculture as an acaricide and fungicide, but is not approved for such use within the European Union. Hexachlorophene: A chlorinated bisphenol antiseptic with a bacteriostatic action against Gram-positive organisms, but much less effective against Gram-negative organisms. It is mainly used in soaps and creams and is an ingredient of various preparations used for skin disorders. (From Martindale, The Extra Pharmacopoeia, 30th ed, p797) | bridged diphenyl fungicide; polyphenol; trichlorobenzene | acaricide; antibacterial agent; antifungal agrochemical; antiseptic drug |
| hexylresorcinol | resorcinols | ||
| idebenone | 1,4-benzoquinones; primary alcohol | antioxidant; ferroptosis inhibitor | |
| indirubin-3'-monoxime | indirubin-3'-monoxime : A member of the class of biindoles that is indirubin in which the keto group at position 3' has undergone condensation with hydroxylamine to form the corresponding oxime. indirubin-3'-monoxime: has antiangiogenic activity | ||
| indomethacin | 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. Indomethacin: A non-steroidal anti-inflammatory agent (NSAID) that inhibits CYCLOOXYGENASE, which is necessary for the formation of PROSTAGLANDINS and other AUTACOIDS. It also inhibits the motility of POLYMORPHONUCLEAR LEUKOCYTES. | aromatic ether; indole-3-acetic acids; monochlorobenzenes; N-acylindole | analgesic; drug metabolite; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; environmental contaminant; gout suppressant; non-steroidal anti-inflammatory drug; xenobiotic; xenobiotic metabolite |
| 1-methyl-3-isobutylxanthine | 1-Methyl-3-isobutylxanthine: A potent cyclic nucleotide phosphodiesterase inhibitor; due to this action, the compound increases cyclic AMP and cyclic GMP in tissue and thereby activates CYCLIC NUCLEOTIDE-REGULATED PROTEIN KINASES 3-isobutyl-1-methylxanthine : An oxopurine that is xanthine which is substituted at positions 1 and 3 by methyl and isobutyl groups, respectively. | 3-isobutyl-1-methylxanthine | |
| 4-(4'-hydroxyphenyl)-amino-6,7-dimethoxyquinazoline | WHI P131: a quinazoline derivative, inhibitor of glioblastoma cell adhesion and migration | ||
| 7-amino-4-chloro-3-methoxy-2-benzopyran-1-one | isocoumarins | ||
| staurosporine aglycone | staurosporine aglycone: metabolite from culture broth of Nocardiopsis sp.; a neurotrophin antag; inhibits BDNF TrkB receptor | ||
| ketotifen | ketotifen : An organic heterotricyclic compound that is 4,9-dihydro-10H-benzo[4,5]cyclohepta[1,2-b]thiophen-10-one which is substituted at position 4 by a 1-methylpiperidin-4-ylidene group. A blocker of histamine H1 receptors with a stabilising action on mast cells, it is used (usually as its hydrogen fumarate salt) for the treatment of asthma, where it may take several weeks to exert its full effect. Ketotifen: A cycloheptathiophene blocker of histamine H1 receptors and release of inflammatory mediators. It has been proposed for the treatment of asthma, rhinitis, skin allergies, and anaphylaxis. | cyclic ketone; olefinic compound; organic heterotricyclic compound; organosulfur heterocyclic compound; piperidines; tertiary amino compound | anti-asthmatic drug; H1-receptor antagonist |
| kynurenic acid | kynurenic acid : A quinolinemonocarboxylic acid that is quinoline-2-carboxylic acid substituted by a hydroxy group at C-4. Kynurenic Acid: A broad-spectrum excitatory amino acid antagonist used as a research tool. | monohydroxyquinoline; quinolinemonocarboxylic acid | G-protein-coupled receptor agonist; human metabolite; neuroprotective agent; nicotinic antagonist; NMDA receptor antagonist; Saccharomyces cerevisiae metabolite |
| beta-lapachone | beta-lapachone : A benzochromenone that is 3,4-dihydro-2H-benzo[h]chromene-5,6-dione substituted by geminal methyl groups at position 2. Isolated from Tabebuia avellanedae, it exhibits antineoplastic and anti-inflammatory activities. beta-lapachone: antineoplastic inhibitor of reverse transcriptase, DNA topoisomerase, and DNA polymerase | benzochromenone; orthoquinones | anti-inflammatory agent; antineoplastic agent; plant metabolite |
| lauric acid | dodecanoic acid : A straight-chain, twelve-carbon medium-chain saturated fatty acid with strong bactericidal properties; the main fatty acid in coconut oil and palm kernel oil. | medium-chain fatty acid; straight-chain saturated fatty acid | algal metabolite; antibacterial agent; plant metabolite |
| lg 100268 | LG 100268: a retinoid X receptor (RXR) selective compound; structure given in first source | ||
| loperamide | loperamide : A synthetic piperidine derivative, effective against diarrhoea resulting from gastroenteritis or inflammatory bowel disease. 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. | monocarboxylic acid amide; monochlorobenzenes; piperidines; tertiary alcohol | anticoronaviral agent; antidiarrhoeal drug; mu-opioid receptor agonist |
| loratadine | 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. Loratadine: A second-generation histamine H1 receptor antagonist used in the treatment of allergic rhinitis and urticaria. Unlike most classical antihistamines (HISTAMINE H1 ANTAGONISTS) it lacks central nervous system depressing effects such as drowsiness. | benzocycloheptapyridine; ethyl ester; N-acylpiperidine; organochlorine compound; tertiary carboxamide | anti-allergic agent; cholinergic antagonist; geroprotector; H1-receptor antagonist |
| ly 171883 | LY 171883: structure in first source; leukotriene receptor antagonist tomelukast : A member of the class of acetophenones that is 1-phenylethanone substituted at position 2 by a hydroxy group, a propyl group at position 3 and a 4-(1H-tetrazol-5-yl)butoxy group at position 4. A leukotriene antagonist, it exhibits anti-asthmatic activity. | acetophenones; aromatic ether; phenols; tetrazoles | anti-asthmatic drug; leukotriene 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. | benzamides; hydroxamic acid; secondary carboxamide; tertiary amino compound | antineoplastic agent; apoptosis inducer; EC 3.5.1.98 (histone deacetylase) inhibitor |
| meclofenamic acid(1-) | meclofenamic acid(1-) : A monocarboxylic acid anion resulting from the removal of the proton from the carboxy group of meclofenamic acid. The major species at pH 7.3. | monocarboxylic acid anion | |
| mefenamic acid | mefenamic acid : An aminobenzoic acid that is anthranilic acid in which one of the hydrogens attached to the nitrogen is replaced by a 2,3-dimethylphenyl group. Although classed as a non-steroidal anti-inflammatory drug, its anti-inflammatory properties are considered to be minor. It is used to relieve mild to moderate pain, including headaches, dental pain, osteoarthritis and rheumatoid arthritis. Mefenamic Acid: A non-steroidal anti-inflammatory agent with analgesic, anti-inflammatory, and antipyretic properties. It is an inhibitor of cyclooxygenase. | aminobenzoic acid; secondary amino compound | analgesic; antipyretic; antirheumatic drug; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; environmental contaminant; non-steroidal anti-inflammatory drug; xenobiotic |
| nocodazole | aromatic ketone; benzimidazoles; carbamate ester; thiophenes | antimitotic; antineoplastic agent; microtubule-destabilising agent; tubulin modulator | |
| miconazole | 1-[2-(2,4-dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl]imidazole : A member of the class of imidazoles that is 1-(2,4-dichlorophenyl)-2-(imidazol-1-yl)ethanol in which the hydroxyl hydrogen is replaced by a 2,4-dichlorobenzyl group. miconazole : A racemate composed of equimolar amounts of (R)- and (S)-miconazole. Used (as its nitrate salt) to treat skin infections such as athlete's foot, jock itch, ringworm and other fungal skin infections. It inhibits the synthesis of ergosterol, a critical component of fungal cell membranes. Miconazole: An imidazole antifungal agent that is used topically and by intravenous infusion. | dichlorobenzene; ether; imidazoles | |
| minaprine | minaprine: Agr 1240 refers to di-HCl; short-acting type A MAO inhibitor (MAOI) of mild potency; structure | morpholines; pyridazines; secondary amine | antidepressant; antiparkinson drug; cholinergic drug; dopamine uptake inhibitor; serotonin uptake inhibitor |
| mitotane | Mitotane: A derivative of the insecticide DICHLORODIPHENYLDICHLOROETHANE that specifically inhibits cells of the adrenal cortex and their production of hormones. It is used to treat adrenocortical tumors and causes CNS damage, but no bone marrow depression. | diarylmethane | |
| niclosamide | niclosamide : A secondary carboxamide resulting from the formal condensation of the carboxy group of 5-chlorosalicylic acid with the amino group of 2-chloro-4-nitroaniline. It is an oral anthelmintic drug approved for use against tapeworm infections. Niclosamide: An antihelmintic that is active against most tapeworms. (From Martindale, The Extra Pharmacopoeia, 30th ed, p48) | benzamides; C-nitro compound; monochlorobenzenes; salicylanilides; secondary carboxamide | anthelminthic drug; anticoronaviral agent; antiparasitic agent; apoptosis inducer; molluscicide; piscicide; STAT3 inhibitor |
| nifedipine | Nifedipine: A potent vasodilator agent with calcium antagonistic action. It is a useful anti-anginal agent that also lowers blood pressure. | C-nitro compound; dihydropyridine; methyl ester | calcium channel blocker; human metabolite; tocolytic agent; vasodilator agent |
| nimodipine | nimodipine : A dihydropyridine that is 1,4-dihydropyridine which is substituted by methyl groups at positions 2 and 6, a (2-methoxyethoxy)carbonyl group at position 3, a m-nitrophenyl group at position 4, and an isopropoxycarbonyl group at position 5. An L-type calcium channel blocker, it acts particularly on cerebral circulation, and is used both orally and intravenously for the prevention and treatment of subarachnoid hemorrhage from ruptured intracranial aneurysm. Nimodipine: A calcium channel blockader with preferential cerebrovascular activity. It has marked cerebrovascular dilating effects and lowers blood pressure. | 2-methoxyethyl ester; C-nitro compound; dicarboxylic acids and O-substituted derivatives; diester; dihydropyridine; isopropyl ester | antihypertensive agent; calcium channel blocker; cardiovascular drug; vasodilator agent |
| nisoldipine | methyl 2-methylpropyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate : A dihydropyridine that is 1,4-dihydropyridine which is substituted by methyl groups at positions 2 and 6, a methoxycarbonyl group at position 3, an o-nitrophenyl group at position 4, and an isobutoxycarbonyl group at position 5. The racemate, a calcium channel blocker, is used in the treatment of hypertension and angina pectoris. nisoldipine : A racemate consisting of equimolar amounts of (R)- and (S)-nisoldipine. A calcium channel blocker, it is used in the treatment of hypertension and angina pectoris. Nisoldipine: A dihydropyridine calcium channel antagonist that acts as a potent arterial vasodilator and antihypertensive agent. It is also effective in patients with cardiac failure and angina. | C-nitro compound; dicarboxylic acids and O-substituted derivatives; diester; dihydropyridine; methyl ester | |
| masoprocol | nordihydroguaretic acid: antioxidant compound found in the creosote bush (Larrea tridentata) | catechols; lignan; tetrol | antioxidant; ferroptosis inhibitor; geroprotector; plant metabolite |
| n-(2-cyclohexyloxy-4-nitrophenyl)methanesulfonamide | N-(2-cyclohexyloxy-4-nitrophenyl)methanesulfonamide: structure given in first source NS-398 : A C-nitro compound that is N-methylsulfonyl-4-nitroaniline bearing an additional cyclohexyloxy substituent at position 2. | aromatic ether; C-nitro compound; sulfonamide | antineoplastic agent; cyclooxygenase 2 inhibitor |
| pd 158780 | aromatic amine; bromobenzenes; diamine; pyridopyrimidine; secondary amino compound | antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor | |
| phenylmethylsulfonyl fluoride | phenylmethanesulfonyl fluoride : An acyl fluoride with phenylmethanesulfonyl as the acyl group. Phenylmethylsulfonyl Fluoride: An enzyme inhibitor that inactivates IRC-50 arvin, subtilisin, and the fatty acid synthetase complex. | acyl fluoride | serine proteinase inhibitor |
| phloretin | dihydrochalcones | antineoplastic agent; plant metabolite | |
| pioglitazone | pioglitazone : A member of the class of thiazolidenediones that is 1,3-thiazolidine-2,4-dione substituted by a benzyl group at position 5 which in turn is substituted by a 2-(5-ethylpyridin-2-yl)ethoxy group at position 4 of the phenyl ring. It exhibits hypoglycemic activity. Pioglitazone: A thiazolidinedione and PPAR GAMMA agonist that is used in the treatment of TYPE 2 DIABETES MELLITUS. | aromatic ether; pyridines; thiazolidinediones | antidepressant; cardioprotective agent; EC 2.7.1.33 (pantothenate kinase) inhibitor; EC 6.2.1.3 (long-chain-fatty-acid--CoA ligase) inhibitor; ferroptosis inhibitor; geroprotector; hypoglycemic agent; insulin-sensitizing drug; PPARgamma agonist; xenobiotic |
| 1-NA-PP1 | pyrazolopyrimidine | tyrosine kinase inhibitor | |
| ono 1078 | pranlukast: SRS-A antagonist; leukotriene D4 receptor antagonist | chromones | |
| propranolol | 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. Propranolol: A widely used non-cardioselective beta-adrenergic antagonist. Propranolol has been used for MYOCARDIAL INFARCTION; ARRHYTHMIA; ANGINA PECTORIS; HYPERTENSION; HYPERTHYROIDISM; MIGRAINE; PHEOCHROMOCYTOMA; and ANXIETY but adverse effects instigate replacement by newer drugs. | naphthalenes; propanolamine; secondary amine | anti-arrhythmia drug; antihypertensive agent; anxiolytic drug; beta-adrenergic antagonist; environmental contaminant; human blood serum metabolite; vasodilator agent; xenobiotic |
| raloxifene | raloxifene : A member of the class of 1-benzothiophenes that is 1-benzothiophene in which the hydrogens at positions 2, 3, and 6 have been replaced by p-hydroxyphenyl, p-[2-(piperidin-1-yl)ethoxy]benzoyl, and hydroxy groups, respectively. | 1-benzothiophenes; aromatic ketone; N-oxyethylpiperidine; phenols | bone density conservation agent; estrogen antagonist; estrogen receptor modulator |
| pf 5901 | alpha-pentyl-3-(2-quinolinylmethoxy)benzenemethanol: structure given in first source; platelet activating factor antagonist | quinolines | |
| rofecoxib | butenolide; sulfone | analgesic; cyclooxygenase 2 inhibitor; non-steroidal anti-inflammatory drug | |
| aurin | aurin: structure | diarylmethane | |
| sanguinarine | benzophenanthridine alkaloid : A specific group of isoquinoline alkaloids that occur only in higher plants and are constituents mainly of the Papaveraceae family. | alkaloid antibiotic; benzophenanthridine alkaloid; botanical anti-fungal agent | |
| sb 202190 | 4-(4-fluorophenyl)-2-(4-hydroxyphenyl)-5-(4-pyridyl)imidazole: structure given in first source; inhibits p38 MAP kinase | imidazoles; organofluorine compound; phenols; pyridines | apoptosis inducer; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor |
| stearic acid | octadecanoic acid : A C18 straight-chain saturated fatty acid component of many animal and vegetable lipids. As well as in the diet, it is used in hardening soaps, softening plastics and in making cosmetics, candles and plastics. | long-chain fatty acid; saturated fatty acid; straight-chain saturated fatty acid | algal metabolite; Daphnia magna metabolite; human metabolite; plant metabolite |
| imatinib | aromatic amine; benzamides; N-methylpiperazine; pyridines; pyrimidines | antineoplastic agent; apoptosis inducer; tyrosine kinase inhibitor | |
| vorinostat | vorinostat : A dicarboxylic acid diamide comprising suberic (octanedioic) acid coupled to aniline and hydroxylamine. A histone deacetylase inhibitor, it is marketed under the name Zolinza for the treatment of cutaneous T cell lymphoma (CTCL). Vorinostat: A hydroxamic acid and anilide derivative that acts as a HISTONE DEACETYLASE inhibitor. It is used in the treatment of CUTANEOUS T-CELL LYMPHOMA and SEZARY SYNDROME. | dicarboxylic acid diamide; hydroxamic acid | antineoplastic agent; apoptosis inducer; EC 3.5.1.98 (histone deacetylase) inhibitor |
| sulconazole | 1-{2-[(4-chlorobenzyl)sulfanyl]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole : A member of the class of imidazoles that is 1-ethyl-1H-imidazole in which one of the hydrogens of the methyl group is replaced by a (4-chlorobenzyl)sulfanediyl group while a second is replaced by a 2,4-dichlorophenyl group. sulconazole : A racemate comprising equimolar amounts of (R)- and (S)-sulconazole. An antifungal agent with activity against Candida species, it is used (generally as the nitrate salt) for the topical treatment of fungal skin infections. sulconazole: RN given refers to cpd with unspecified isomeric designation; structure given in first source | dichlorobenzene; imidazoles; monochlorobenzenes; organic sulfide | |
| suramin | suramin : A member of the class of phenylureas that is urea in which each of the amino groups has been substituted by a 3-({2-methyl-5-[(4,6,8-trisulfo-1-naphthyl)carbamoyl]phenyl}carbamoyl)phenyl group. An activator of both the rabbit skeletal muscle RyR1 and sheep cardiac RyR2 isoform ryanodine receptor channels, it has been used for the treatment of human African trypanosomiasis for over 100 years. Suramin: A polyanionic compound with an unknown mechanism of action. It is used parenterally in the treatment of African trypanosomiasis and it has been used clinically with diethylcarbamazine to kill the adult Onchocerca. (From AMA Drug Evaluations Annual, 1992, p1643) It has also been shown to have potent antineoplastic properties. | naphthalenesulfonic acid; phenylureas; secondary carboxamide | angiogenesis inhibitor; antinematodal drug; antineoplastic agent; apoptosis inhibitor; EC 2.7.11.13 (protein kinase C) inhibitor; GABA antagonist; GABA-gated chloride channel antagonist; purinergic receptor P2 antagonist; ryanodine receptor agonist; trypanocidal drug |
| triclosan | aromatic ether; dichlorobenzene; monochlorobenzenes; phenols | antibacterial agent; antimalarial; drug allergen; EC 1.3.1.9 [enoyl-[acyl-carrier-protein] reductase (NADH)] inhibitor; EC 1.5.1.3 (dihydrofolate reductase) inhibitor; fungicide; persistent organic pollutant; xenobiotic | |
| trioxsalen | antipsoriatic : A drug used to treat psoriasis. 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. 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. 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. | psoralens | dermatologic drug; photosensitizing agent |
| troglitazone | Troglitazone: A chroman and thiazolidinedione derivative that acts as a PEROXISOME PROLIFERATOR-ACTIVATED RECEPTORS (PPAR) agonist. It was formerly used in the treatment of TYPE 2 DIABETES MELLITUS, but has been withdrawn due to hepatotoxicity. | chromanes; thiazolidinone | anticoagulant; anticonvulsant; antineoplastic agent; antioxidant; EC 6.2.1.3 (long-chain-fatty-acid--CoA ligase) inhibitor; ferroptosis inhibitor; hypoglycemic agent; platelet aggregation inhibitor; vasodilator agent |
| pirinixic acid | pirinixic acid: structure | aryl sulfide; organochlorine compound; pyrimidines | |
| 8-(4-((2-aminoethyl)aminocarbonylmethyloxy)phenyl)-1,3-dipropylxanthine | 8-(4-((2-aminoethyl)aminocarbonylmethyloxy)phenyl)-1,3-dipropylxanthine: adenosine receptor antagonist | ||
| ici 204,219 | zafirlukast: a leukotriene D4 receptor antagonist | carbamate ester; indoles; N-sulfonylcarboxamide | anti-asthmatic agent; leukotriene antagonist |
| zonisamide | zonisamide : A 1,2-benzoxazole compound having a sulfamoylmethyl substituent at the 3-position. Zonisamide: A benzisoxazole and sulfonamide derivative that acts as a CALCIUM CHANNEL blocker. It is used primarily as an adjunctive antiepileptic agent for the treatment of PARTIAL SEIZURES, with or without secondary generalization. | 1,2-benzoxazoles; sulfonamide | anticonvulsant; antioxidant; central nervous system drug; protective agent; T-type calcium channel blocker |
| thymidine | pyrimidine 2'-deoxyribonucleoside | Escherichia coli metabolite; human metabolite; metabolite; mouse metabolite | |
| 3,3',5-triiodothyroacetic acid | tiratricol : A monocarboxylic acid that is (4-hydroxy-3,5-diiodophenyl)acetic acid in which the phenolic hydroxy group has been replaced by a 4-hydroxy-3-iodophenoxy group. It is a thyroid hormone analogue that has been used in the treatment of thyroid hormone resistance syndrome. | ||
| thyroxine | thyroxine : An iodothyronine compound having iodo substituents at the 3-, 3'-, 5- and 5'-positions. Thyroxine: The major hormone derived from the thyroid gland. Thyroxine is synthesized via the iodination of tyrosines (MONOIODOTYROSINE) and the coupling of iodotyrosines (DIIODOTYROSINE) in the THYROGLOBULIN. Thyroxine is released from thyroglobulin by proteolysis and secreted into the blood. Thyroxine is peripherally deiodinated to form TRIIODOTHYRONINE which exerts a broad spectrum of stimulatory effects on cell metabolism. | 2-halophenol; iodophenol; L-phenylalanine derivative; non-proteinogenic L-alpha-amino acid; thyroxine; thyroxine zwitterion | antithyroid drug; human metabolite; mouse metabolite; thyroid hormone |
| triiodothyronine | 3,3',5-triiodo-L-thyronine : An iodothyronine compound having iodo substituents at the 3-, 3'- and 5-positions. Although some is produced in the thyroid, most of the 3,3',5-triiodo-L-thyronine in the body is generated by mono-deiodination of L-thyroxine in the peripheral tissues. Its metabolic activity is about 3 to 5 times that of L-thyroxine. The sodium salt is used in the treatment of hypothyroidism. Triiodothyronine: A T3 thyroid hormone normally synthesized and secreted by the thyroid gland in much smaller quantities than thyroxine (T4). Most T3 is derived from peripheral monodeiodination of T4 at the 5' position of the outer ring of the iodothyronine nucleus. The hormone finally delivered and used by the tissues is mainly T3. | 2-halophenol; amino acid zwitterion; iodophenol; iodothyronine | human metabolite; mouse metabolite; thyroid hormone |
| sulfamic acid | sulfamic acid : The simplest of the sulfamic acids consisting of a single sulfur atom covalently bound by single bonds to hydroxy and amino groups and by double bonds to two oxygen atoms. sulfamic acid: standard in alkalimetry; RN given refers to parent cpd; structure | sulfamic acids | |
| ethinyl estradiol | 17alpha-ethynylestradiol : A 3-hydroxy steroid that is estradiol substituted by a ethynyl group at position 17. It is a xenoestrogen synthesized from estradiol and has been shown to exhibit high estrogenic potency on oral administration. Ethinyl Estradiol: A semisynthetic alkylated ESTRADIOL with a 17-alpha-ethinyl substitution. It has high estrogenic potency when administered orally, and is often used as the estrogenic component in ORAL CONTRACEPTIVES. | 17-hydroxy steroid; 3-hydroxy steroid; terminal acetylenic compound | xenoestrogen |
| chlordan | Chlordan: A highly poisonous organochlorine insecticide. The EPA has cancelled registrations of pesticides containing this compound with the exception of its use through subsurface ground insertion for termite control and the dipping of roots or tops of non-food plants. (From Merck Index, 11th ed) | cyclodiene organochlorine insecticide | GABA-gated chloride channel antagonist; persistent organic pollutant |
| 2,3,4,6-tetrachlorophenol | 2,3,4,6-tetrachlorophenol : A tetrachlorophenol in which the chlorines are located at positions 2, 3, 4, and 6. 2,3,4,6-tetrachlorophenol: RN given refers to parent cpd; see also record for tetrachlorophenol with locants for chloro groups not specified | tetrachlorophenol | xenobiotic metabolite |
| adenosine monophosphate | Adenosine Monophosphate: Adenine nucleotide containing one phosphate group esterified to the sugar moiety in the 2'-, 3'-, or 5'-position. | adenosine 5'-phosphate; purine ribonucleoside 5'-monophosphate | adenosine A1 receptor agonist; cofactor; EC 3.1.3.1 (alkaline phosphatase) inhibitor; EC 3.1.3.11 (fructose-bisphosphatase) inhibitor; fundamental metabolite; micronutrient; nutraceutical |
| cycloheximide | 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. Cycloheximide: Antibiotic substance isolated from streptomycin-producing strains of Streptomyces griseus. It acts by inhibiting elongation during protein synthesis. | 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. | psoralens | plant metabolite |
| gliotoxin | gliotoxin : A pyrazinoindole with a disulfide bridge spanning a dioxo-substituted pyrazine ring; mycotoxin produced by several species of fungi. Gliotoxin: A fungal toxin produced by various species of Trichoderma, Gladiocladium fimbriatum, Aspergillus fumigatus, and Penicillium. It is used as an immunosuppressive agent. | dipeptide; organic disulfide; organic heterotetracyclic compound; pyrazinoindole | antifungal agent; EC 2.5.1.58 (protein farnesyltransferase) inhibitor; immunosuppressive agent; mycotoxin; proteasome inhibitor |
| ampicillin | ampicillin : A penicillin in which the substituent at position 6 of the penam ring is a 2-amino-2-phenylacetamido group. Ampicillin: Semi-synthetic derivative of penicillin that functions as an orally active broad-spectrum antibiotic. | beta-lactam antibiotic; penicillin; penicillin allergen | antibacterial drug |
| dichlorodiphenyldichloroethane | Dichlorodiphenyldichloroethane: An organochlorine insecticide that is slightly irritating to the skin. (From Merck Index, 11th ed, p482) | chlorophenylethane; monochlorobenzenes; organochlorine insecticide | xenobiotic metabolite |
| gibberellic acid | gibberellic acid: RN given refers to (1alpha,2beta,4aalpha,4bbeta,10beta)-isomer; structure gibberellin A3 : A C19-gibberellin that is a pentacyclic diterpenoid responsible for promoting growth and elongation of cells in plants. Initially identified in Gibberella fujikuroi,it differs from gibberellin A1 in the presence of a double bond between C-3 and C-4. | C19-gibberellin; gibberellin monocarboxylic acid; lactone; organic heteropentacyclic compound | mouse metabolite; plant metabolite |
| 1-aminoanthraquinone | |||
| 2-methylanthraquinone | 2-methylanthraquinone : An anthraquinone that is 9,10-anthraquinone in which the hydrogen at position 2 is substituted by a methyl group. 2-methylanthraquinone: form Morinda officinalis How. | anthraquinone | |
| 1-naphthol-8-amino-3,6-disulfonic acid | 1-naphthol-8-amino-3,6-disulfonic acid: dye and found in industrial waste | ||
| 1-naphthylphenylamine | N-phenyl-1-naphthylamine: RN given refers to 1-naphthylamine cpd; structure | naphthalenes | |
| 2-phenylphenol | 2-phenylphenol: RN given refers to parent cpd; structure biphenyl-2-ol : A member of the class of hydroxybiphenyls that is biphenyl substituted by a hydroxy group at position 2. It is generally used as a post-harvest fungicide for citrus fruits. | hydroxybiphenyls | antifungal agrochemical; environmental food contaminant |
| beta-glucono-1,5-lactone | beta-glucono-1,5-lactone: structure D-glucono-1,5-lactone : An aldono-1,5-lactone obtained from D-gluconic acid. | aldono-1,5-lactone; gluconolactone | animal metabolite; mouse metabolite |
| 6-phenyl-1,3,5-triazine-2,4-diamine | 6-phenyl-1,3,5-triazine-2,4-diamine: structure in first source | ||
| phenidone | phenidone: photographic developer; RN given refers to parent cpd; structure | ||
| methyleugenol | methyleugenol: structure | phenylpropanoid | |
| 4,4'-thiobis(6-tert-butyl-3-cresol) | 4,4'-thiobis(6-tert-butyl-3-cresol): structure given in first source | ||
| 1,3-ditolylguanidine | 1,3-ditolylguanidine: structure given in first source; a selective ligand for the sigma binding sites in the brain | toluenes | |
| trans-4-tert-butylcyclohexanol | 4-tert-butylcyclohexanol: a TRPV1 channel antagonist for treating sensitive skin; structure in first source | ||
| 3-hydroxydiphenylamine | substituted aniline | ||
| 12-hydroxy stearic acid | 12-hydroxy stearic acid: structure in first source 12-hydroxyoctadecanoic acid : A hydroxy fatty acid that is stearic acid bearing a hydroxy substituent at position 12. | hydroxyoctadecanoic acid; secondary alcohol | bacterial xenobiotic metabolite; plant metabolite |
| dicofol | dicofol : A tertiary alcohol that is DDT in which the benzylic hydrogen has been replaced by a hydroxy group. Dicofol: An organochlorine insecticide. | monochlorobenzenes; organochlorine acaricide; tertiary alcohol | |
| 2,2'-methylenebis(4-methyl-6-tert-butylphenol) | diarylmethane | ||
| 4-sulfanilic acid | 4-aminobenzenesulfonic acid : An aminobenzenesulfonic acid that is aniline sulfonated at the para-position. 4-sulfanilic acid: minor descriptor (75-82); online search SULFANILIC ACIDS; Index Medicus search BENZENESULFONATES | aminobenzenesulfonic acid | allergen; environmental contaminant; xenobiotic; xenobiotic metabolite |
| 2-Phenylethyl 2-aminobenzoate | benzoate ester | ||
| 4-tert-octylphenol | 4-tert-octylphenol: structure given in first source | alkylbenzene | |
| 2-chloroadenosine | 5-chloroformycin A: structure given in first source | purine nucleoside | |
| evans blue | Evans blue : An organic sodium salt that is the tetrasodium salt of 6,6'-{(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis[diazene-2,1-diyl]}bis(4-amino-5-hydroxynaphthalene-1,3-disulfonate). It is sometimes used as a counterstain, especially in fluorescent methods to suppress background autofluorescence. Evans Blue: An azo dye used in blood volume and cardiac output measurement by the dye dilution method. It is very soluble, strongly bound to plasma albumin, and disappears very slowly. | organic sodium salt | fluorochrome; histological dye; sodium channel blocker; teratogenic agent |
| azacitidine | 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. 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. | N-glycosyl-1,3,5-triazine; nucleoside analogue | antineoplastic agent |
| thymidine monophosphate | dTMP : The neutral species of thymidine 5'-monophosphate (2'-deoxythymidine 5'-monophosphate). Thymidine Monophosphate: 5-Thymidylic acid. A thymine nucleotide containing one phosphate group esterified to the deoxyribose moiety. | thymidine 5'-monophosphate | fundamental metabolite |
| lithocholic acid | lithocholate : A bile acid anion that is the conjugate base of lithocholic acid. lithocholic acid : A monohydroxy-5beta-cholanic acid with a alpha-hydroxy substituent at position 3. It is a bile acid obtained from chenodeoxycholic acid by bacterial action. Lithocholic Acid: A bile acid formed from chenodeoxycholate by bacterial action, usually conjugated with glycine or taurine. It acts as a detergent to solubilize fats for absorption and is itself absorbed. It is used as cholagogue and choleretic. | bile acid; C24-steroid; monohydroxy-5beta-cholanic acid | geroprotector; human metabolite; mouse metabolite |
| glycyrrhetinic acid | cyclic terpene ketone; hydroxy monocarboxylic acid; pentacyclic triterpenoid | immunomodulator; plant metabolite | |
| chenodeoxycholic acid | chenodeoxycholate : Conjugate base of chenodeoxycholic acid; major species at pH 7.3. chenodeoxycholic acid : A dihydroxy-5beta-cholanic acid that is (5beta)-cholan-24-oic acid substituted by hydroxy groups at positions 3 and 7 respectively. Chenodeoxycholic Acid: A bile acid, usually conjugated with either glycine or taurine. It acts as a detergent to solubilize fats for intestinal absorption and is reabsorbed by the small intestine. It is used as cholagogue, a choleretic laxative, and to prevent or dissolve gallstones. | bile acid; C24-steroid; dihydroxy-5beta-cholanic acid | human metabolite; mouse metabolite |
| 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. | dihydroxyanthraquinone | anti-inflammatory agent; antiviral agent; plant metabolite |
| indigo | hydroxyindoles | ||
| osthol | osthol: from Cnidium monnieri and Angelica pubescens (both Apiaceae); structure given in first source | botanical anti-fungal agent; coumarins | metabolite |
| 16-hydroxypalmitic acid | 16-hydroxyhexadecanoic acid : An omega-hydroxy-long-chain fatty acid that is hexadecanoic acid (also known as palmitic acid) which is substituted at position 16 by a hydroxy group. It is a key monomer of cutin in the plant cuticle. | hydroxypalmitic acid; omega-hydroxy-long-chain fatty acid | plant metabolite |
| oleanolic acid | hydroxy monocarboxylic acid; pentacyclic triterpenoid | plant metabolite | |
| physcione | 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. physcione: structure | dihydroxyanthraquinone | anti-inflammatory agent; antibacterial agent; antifungal agent; antineoplastic agent; apoptosis inducer; hepatoprotective agent; metabolite |
| angelicin | angelicin: used as tranquillizer; sedative; or anticonvulsant; structure | furanocoumarin | |
| myristic acid | Myristic Acid: A saturated 14-carbon fatty acid occurring in most animal and vegetable fats, particularly butterfat and coconut, palm, and nutmeg oils. It is used to synthesize flavor and as an ingredient in soaps and cosmetics. (From Dorland, 28th ed) tetradecanoate : A long-chain fatty acid anion that is the conjugate base of myristic acid; major species at pH 7.3. tetradecanoic acid : A straight-chain, fourteen-carbon, long-chain saturated fatty acid mostly found in milk fat. | long-chain fatty acid; straight-chain saturated fatty acid | algal metabolite; Daphnia magna metabolite; EC 3.1.1.1 (carboxylesterase) inhibitor; human metabolite |
| gentian violet | crystal violet : An organic chloride salt that is the monochloride salt of crystal violet cation. It has been used in creams for the topical treatment of bacterial and fungal infections, being effective against some Gram-positive bacteria (notably Staphylococcus species) and some pathogenic fungi (including Candida species) but use declined following reports of animal carcinogenicity. It has also been used for dying wood, silk, and paper, as well as a histological stain. Gentian Violet: A dye that is a mixture of violet rosanilinis with antibacterial, antifungal, and anthelmintic properties. | organic chloride salt | anthelminthic drug; antibacterial agent; antifungal agent; antiseptic drug; histological dye |
| allethrins | Allethrins: Synthetic analogs of the naturally occurring insecticides cinerin, jasmolin, and pyrethrin. (From Merck Index, 11th ed) | cyclopropanecarboxylate ester | pyrethroid ester insecticide |
| allyl sulfide | allyl sulfide: essence of garlic; inhibits CYP2E1 | organic sulfide | |
| glycochenodeoxycholic acid | glycochenodeoxycholate : A N-acylglycinate that is the conjugate base of glycochenodeoxycholic acid. glycochenodeoxycholic acid : A bile acid glycine conjugate having 3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl as the bile acid component. Glycochenodeoxycholic Acid: A bile salt formed in the liver from chenodeoxycholate and glycine, usually as the sodium salt. It acts as a detergent to solubilize fats for absorption and is itself absorbed. It is a cholagogue and choleretic. | bile acid glycine conjugate | human metabolite |
| o,p'-ddt | o,p'-DDT: RN given refers to cpd without isomeric designation. | diarylmethane | |
| bentranil | bentranil : A benzoxazine that is 4H-3,1-benzoxazin-4-one substituted by a phenyl group at position 2. It is a postemergence herbicide used for the control of annual weeds in cereal crops, maize, and rice. | benzoxazine | herbicide |
| heptachlor epoxide | Heptachlor Epoxide: An oxidation product of HEPTACHLOR formed by many plants and animals, including humans, after exposure to HEPTACHLOR. It has been shown to remain in soil treated with HEPTACHLOR for over fifteen years and is toxic to animals and humans. (From ATSDR Public Heath Statement, April 1989) | oxanes | |
| antimycin a | benzamides; formamides; macrodiolide; phenols | antifungal agent; mitochondrial respiratory-chain inhibitor; piscicide | |
| ioxynil | ioxynil : A nitrile that is benzonitrile substituted by a hydroxy group at position 4 and iodo groups at positions 3 and 5. ioxynil: RN given refers to parent cpd; structure | iodophenol; nitrile | environmental contaminant; herbicide; xenobiotic |
| bromoxynil | 3,5-dibromo-4-hydroxybenzonitrile : A dibromobenzene that is 2,6-dibromophenol substituted by a cyano group at position 4. bromoxynil: RN given refers to parent cpd; structure | dibromobenzene; hydroxynitrile; phenols | environmental contaminant; herbicide; xenobiotic |
| bromoxynil octanoate | |||
| 2,3,7,8-tetrachlorodibenzodioxine | Tetrachlorodibenzodioxin: A mixture of isomers. | polychlorinated dibenzodioxine | |
| 4-octylphenol | 4-octylphenol : A member of the class of phenols that is phenol which is substituted at the para- position by an octyl group. 4-octylphenol: xenoestrogen | phenols | metabolite; surfactant; xenoestrogen |
| (2-hydroxy-4-(octyloxy)phenyl)phenylmethanone | 2-hydroxy-4-octyloxybenzophenone: exhibits pseudo-positive initiation activity in carcinogenesis; structure in first source | benzophenones | |
| amiloride | amiloride : A member of the class of pyrazines resulting from the formal monoacylation of guanidine with the carboxy group of 3,5-diamino-6-chloropyrazine-2-carboxylic acid. Amiloride: A pyrazine compound inhibiting SODIUM reabsorption through SODIUM CHANNELS in renal EPITHELIAL CELLS. This inhibition creates a negative potential in the luminal membranes of principal cells, located in the distal convoluted tubule and collecting duct. Negative potential reduces secretion of potassium and hydrogen ions. Amiloride is used in conjunction with DIURETICS to spare POTASSIUM loss. (From Gilman et al., Goodman and Gilman's The Pharmacological Basis of Therapeutics, 9th ed, p705) | aromatic amine; guanidines; organochlorine compound; pyrazines | diuretic; sodium channel blocker |
| 2,4,2',4'-tetrachlorobiphenyl | 2,2',4,4'-tetrachlorobiphenyl : A tetrachlorobiphenyl that is biphenyl in which each of the phenyl groups is substituted at positions 2 and 4 by chlorines. 2,4,2',4'-tetrachlorobiphenyl: structure | dichlorobenzene; tetrachlorobiphenyl | |
| 4-(octyloxy)benzoic acid | benzoic acids | ||
| gamma-glycidoxypropyltrimethoxysilane | 3-glycidyloxypropyltrimethoxysilane: used to immobilize carbonic anhydrase into mesoporous supports; structure in first source | ||
| bromotriethylstannane | bromotriethylstannane: not the bromide salt of triethyltin; inhibits red cell & yeast hexokinase | ||
| octachlorodibenzo-4-dioxin | octachlorodibenzo-4-dioxin: RN given refers to unlabeled parent cpd | polychlorinated dibenzodioxine | |
| 9-benzyladenine | |||
| mono-(2-ethylhexyl)phthalate | mono-(2-ethylhexyl)phthalate: RN given refers to parent cpd mono(2-ethylhexyl) phthalate : The mono(2-ethylhexyl) ester of benzene-1,2-dicarboxylic acid. | phthalic acid monoester | |
| isostearate | 16-methylheptadecanoic acid : A methyl-branched fatty acid that is heptadecanoic acid (margaric acid) substituted by a methyl group at position 16. | branched-chain saturated fatty acid; long-chain fatty acid; methyl-branched fatty acid | |
| 3-deazaadenosine | 3-deazaadenosine: RN given refers to parent cpd. | ||
| helenalin | helenalin : A sesquiterpene lactone that is 3,3a,4,4a,7a,8,9,9a-octahydroazuleno[6,5-b]furan-2,5-dione substituted by a hydroxy group at position 4, methyl groups at positions 4a and 8 and a methylidene group at position 3 (the 3aS,4S,4aR,7aR,8R,9aR stereoisomer). helenalin: toxic principle of Helenium microcephalum (smallhead sneezeweed); structure NF-kappaB inhibitor : An inhibitor of NF-kappaB (nuclear factor kappa-light-chain-enhancer of activated B cells), a protein complex involved in the transcription of DNA. | cyclic ketone; gamma-lactone; organic heterotricyclic compound; secondary alcohol; sesquiterpene lactone | anti-inflammatory agent; antineoplastic agent; metabolite; plant metabolite |
| coformycin | coformycins | EC 3.5.4.4 (adenosine deaminase) inhibitor | |
| tetradecanoylphorbol acetate | phorbol 13-acetate 12-myristate : A phorbol ester that is phorbol in which the hydroxy groups at the cyclopropane ring juction (position 13) and the adjacent carbon (position 12) have been converted into the corresponding acetate and myristate esters. It is a major active constituent of the seed oil of Croton tiglium. It has been used as a tumour promoting agent for skin carcinogenesis in rodents and is associated with increased cell proliferation of malignant cells. However its function is controversial since a decrease in cell proliferation has also been observed in several cancer cell types. phorbol ester : Esters of phorbol, originally found in croton oil (from Croton tiglium, of the family Euphorbiaceae). A number of phorbol esters possess activity as tumour promoters and activate the mechanisms associated with cell growth. Some of these are used in experiments as activators of protein kinase C. Tetradecanoylphorbol Acetate: A phorbol ester found in CROTON OIL with very effective tumor promoting activity. It stimulates the synthesis of both DNA and RNA. | acetate ester; diester; phorbol ester; tertiary alpha-hydroxy ketone; tetradecanoate ester | antineoplastic agent; apoptosis inducer; carcinogenic agent; mitogen; plant metabolite; protein kinase C agonist; reactive oxygen species generator |
| metergoline | metergoline : An ergoline alkaloid that is the N-benzyloxycarbonyl derivative of lysergamine. A 5-HT2 antagonist. Also 5-HT1 antagonist and 5-HT1D ligand. Has moderate affinity for 5-HT6 and high affinity for 5-HT7. Metergoline: A dopamine agonist and serotonin antagonist. It has been used similarly to BROMOCRIPTINE as a dopamine agonist and also for MIGRAINE DISORDERS therapy. | carbamate ester; ergoline alkaloid | dopamine agonist; geroprotector; serotonergic antagonist |
| isopropyl 4,4'-dibromobenzilate | isopropyl 4,4'-dibromobenzilate: active substance in fumigant strips for mites | ||
| 1-deoxynojirimycin | 1-deoxy-nojirimycin: structure in first source duvoglustat : An optically active form of 2-(hydroxymethyl)piperidine-3,4,5-triol having 2R,3R,4R,5S-configuration. | 2-(hydroxymethyl)piperidine-3,4,5-triol; piperidine alkaloid | anti-HIV agent; anti-obesity agent; bacterial metabolite; EC 3.2.1.20 (alpha-glucosidase) inhibitor; hepatoprotective agent; hypoglycemic agent; plant metabolite |
| cannabichromene | 1-benzopyran | ||
| ursodeoxycholic acid | ursodeoxycholate : A bile acid anion that is the conjugate base of ursodeoxycholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. ursodeoxycholic acid : A bile acid found in the bile of bears (Ursidae) as a conjugate with taurine. Used therapeutically, it prevents the synthesis and absorption of cholesterol and can lead to the dissolution of gallstones. Ursodeoxycholic Acid: An epimer of chenodeoxycholic acid. It is a mammalian bile acid found first in the bear and is apparently either a precursor or a product of chenodeoxycholate. Its administration changes the composition of bile and may dissolve gallstones. It is used as a cholagogue and choleretic. | bile acid; C24-steroid; dihydroxy-5beta-cholanic acid | human metabolite; mouse metabolite |
| butylated hydroxytoluene | 2,6-di-tert-butyl-4-methylphenol : A member of the class of phenols that is 4-methylphenol substituted by tert-butyl groups at positions 2 and 6. | phenols | antioxidant; ferroptosis inhibitor; food additive; geroprotector |
| 1,4-diaminoanthraquinone | |||
| 2-chlorodibenzofuran | 2-chlorodibenzofuran: structure | ||
| halofenate | Halofenate: An antihyperlipoproteinemic agent and uricosuric agent. | ||
| 1,2,3,4-tetrachlorodibenzodioxin | 1,2,3,4-tetrachlorodibenzodioxin: structure given in first source | polychlorinated dibenzodioxine | |
| pcb 118 | dichlorobenzene; pentachlorobiphenyl; trichlorobenzene | ||
| 3,4,3',4'-tetrachlorobiphenyl | 3,3',4,4'-tetrachlorobiphenyl : A tetrachlorobiphenyl that is biphenyl in which the hydrogens at position 3 and 4 on each phenyl group are replaced by chlorines. 3,4,3',4'-tetrachlorobiphenyl: RN given refers to parent cpd | dichlorobenzene; tetrachlorobiphenyl | |
| 2,3,3',4,4'-pentachlorobiphenyl | dichlorobenzene; pentachlorobiphenyl; trichlorobenzene | ||
| amitraz | amitraz : A tertiary amino compound that is 1,3,5-triazapenta-1,4-diene substituted by a methyl group at position 3 and 2,4-dimethylphenyl groups at positions 1 and 5. amitraz: ixodicide (tick control); structure | formamidines; tertiary amino compound | acaricide; environmental contaminant; insecticide; xenobiotic |
| 2,3,4,5-tetrachlorobiphenyl | tetrachlorobiphenyl : Any polychlorobiphenyl with molecular formula C12H6Cl4. | tetrachlorobenzene; tetrachlorobiphenyl | |
| substance p | peptide | neurokinin-1 receptor agonist; neurotransmitter; vasodilator agent | |
| 1,2,7,8-tetrachlorodibenzo-p-dioxin | 1,2,7,8-tetrachlorodibenzo-p-dioxin: structure in first source | ||
| 2,4,5,2',4',5'-hexachlorobiphenyl | hexachlorobiphenyl | ||
| ribavirin | Rebetron: Rebetron is tradename | 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 |
| phorbol 12,13-dibutyrate | Phorbol 12,13-Dibutyrate: A phorbol ester found in CROTON OIL which, in addition to being a potent skin tumor promoter, is also an effective activator of calcium-activated, phospholipid-dependent protein kinase (protein kinase C). Due to its activation of this enzyme, phorbol 12,13-dibutyrate profoundly affects many different biological systems. | butyrate ester; phorbol ester; tertiary alpha-hydroxy ketone | |
| 2,3,3',4,4',5-hexachlorobiphenyl | dichlorobenzene; hexachlorobiphenyl; tetrachlorobenzene | ||
| 2,8-dichlorodibenzo-4-dioxin | 2,8-dichlorodibenzo-4-dioxin: metabolite for 2,3,7,8-TCDD | ||
| 1,2,3,4,7,8-hexachlorodibenzodioxin | 1,2,3,4,7,8-hexachlorodibenzodioxin: structure given in first source | polychlorinated dibenzodioxine | |
| 1,2,4-trichlorodibenzo-1,4-dioxin | 1,2,4-trichlorodibenzo-1,4-dioxin: structure given in first source | ||
| 1,2,3,7,8-pentachlorodibenzo-p-dioxin | polychlorinated dibenzodioxine | ||
| bezafibrate | aromatic ether; monocarboxylic acid; monocarboxylic acid amide; monochlorobenzenes | antilipemic drug; environmental contaminant; geroprotector; xenobiotic | |
| oxyfluorofen | oxyfluorofen: structure | aromatic ether | EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor; herbicide |
| 2,3,7,8-tetrabromodibenzo-4-dioxin | 2,3,7,8-tetrabromodibenzo-4-dioxin: structure given in first source 2,3,7,8-tetrabromodibenzodioxine : An organobromine compound that is dibenzodioxine carrying four bromo substituents at positions 2, 3, 7 and 8. | dibenzodioxine; organobromine compound | |
| ng-nitroarginine methyl ester | NG-Nitroarginine Methyl Ester: A non-selective inhibitor of nitric oxide synthase. It has been used experimentally to induce hypertension. | alpha-amino acid ester; L-arginine derivative; methyl ester; N-nitro compound | EC 1.14.13.39 (nitric oxide synthase) inhibitor |
| 2,3,7,8-tetrachlorodibenzofuran | 2,3,7,8-tetrachlorodibenzofuran: toxic product which was generated in Italy due to an explosion in a plant manufacturing 2,4,5-trichlorophenol | polychlorinated dibenzofuran | |
| dichlorfop-methyl | dichlorfop-methyl: structure; herbicide for control of wild oat & foxtails in cereal crops diclofop-methyl : A racemate composed of equimolar amounts of (R)- and (S)-diclofop-methyl. A proherbicide for diclofop, it is used for the control of wild oats and annual weeds in wheat, barley, rye and broad-leaved crops. methyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate : A methyl ester resulting from the formal condensation of the carboxylic acid group of 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid with methanol. | aromatic ether; dichlorobenzene; diether; methyl ester | |
| mefloquine | (-)-(11S,2'R)-erythro-mefloquine : An optically active form of [2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol having (-)-(11S,2'R)-erythro-configuration. An antimalarial agent, used in racemic form, which acts as a blood schizonticide; its mechanism of action is unknown. | [2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol | antimalarial |
| oxfendazole | benzimidazoles; carbamate ester; sulfoxide | antinematodal drug | |
| 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 | benzamides; carboxylic ester | |
| 2,3,4,7,8-pentachlorodibenzofuran | 2,3,4,7,8-pentachlorodibenzofuran: structure given in first source | polychlorinated dibenzofuran | |
| 1,2,3,7,8-pentachlorodibenzofuran | 1,2,3,7,8-pentachlorodibenzofuran: structure given in first source; RN given refers to parent cpd | polychlorinated dibenzofuran | |
| closantel | closantel : A racemate comprising equimolar amounts of (R)- and (S)-clostanel. An anthelmintic, it is used (as the dihydrate of the sodium salt) in veterinary medicine for the treatment of fluke and nematode infections. closantel: structure N-{5-chloro-4-[(4-chlorophenyl)(cyano)methyl]-2-methylphenyl}-2-hydroxy-3,5-diiodobenzamide : An aromatic amide resulting from the formal condensation of the carboxy group of 3,5-diiodosalicylic acid with the amino group of aniline substituted at positions 2, 4, and 5 by methyl, (4-chlorophenyl)(cyano)methyl, and methyl groups respectively. | aromatic amide; monocarboxylic acid amide; monochlorobenzenes; nitrile; organoiodine compound; phenols | |
| triciribine phosphate | |||
| staurosporine | indolocarbazole alkaloid; organic heterooctacyclic compound | apoptosis inducer; bacterial metabolite; EC 2.7.11.13 (protein kinase C) inhibitor; geroprotector | |
| bw-755c | 4,5-Dihydro-1-(3-(trifluoromethyl)phenyl)-1H-pyrazol-3-amine: A dual inhibitor of both cyclooxygenase and lipoxygenase pathways. It exerts an anti-inflammatory effect by inhibiting the formation of prostaglandins and leukotrienes. The drug also enhances pulmonary hypoxic vasoconstriction and has a protective effect after myocardial ischemia. | ||
| 1,2,3,4,7,8-hexachlorodibenzofuran | polychlorinated dibenzofuran | ||
| miglustat | miglustat : A hydroxypiperidine that is deoxynojirimycin in which the amino hydrogen is replaced by a butyl group. miglustat: a glucosylceramide synthase inhibitor | piperidines; tertiary amino compound | anti-HIV agent; EC 2.4.1.80 (ceramide glucosyltransferase) inhibitor |
| dazoxiben | dazoxiben: RN given refers to parent cpd | ||
| 2,3,4,4'5-pentachlorobiphenyl | monochlorobenzenes; pentachlorobiphenyl; tetrachlorobenzene | ||
| lovastatin | lovastatin : A fatty acid ester that is mevastatin carrying an additional methyl group on the carbobicyclic skeleton. It is used in as an anticholesteremic drug and has been found in fungal species such as Aspergillus terreus and Pleurotus ostreatus (oyster mushroom). Lovastatin: A fungal metabolite isolated from cultures of Aspergillus terreus. The compound is a potent anticholesteremic agent. It inhibits 3-hydroxy-3-methylglutaryl coenzyme A reductase (HYDROXYMETHYLGLUTARYL COA REDUCTASES), which is the rate-limiting enzyme in cholesterol biosynthesis. It also stimulates the production of low-density lipoprotein receptors in the liver. | delta-lactone; fatty acid ester; hexahydronaphthalenes; polyketide; statin (naturally occurring) | anticholesteremic drug; antineoplastic agent; Aspergillus metabolite; prodrug |
| dazmegrel | |||
| quinpirole | quinpirole : A pyrazoloquinoline that is (4aR,8aR)-4,4a,5,6,7,8,8a,9-octahydro-1H-pyrazolo[3,4-g]quinoline substituted by a propyl group at position 5. It acts as a dopamine agonist. Quinpirole: A dopamine D2/D3 receptor agonist. | pyrazoloquinoline | dopamine agonist |
| imazethapyr | imazethapyr: do not confuse with imazapyr, which is the 5-desethyl analog of imazethapyr | aromatic carboxylic acid; pyridines | |
| pirmagrel | pirmagrel: structure given in first source | ||
| imiquimod | 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. 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. | imidazoquinoline | antineoplastic agent; interferon inducer |
| tepoxalin | tepoxalin : A hydroxamic acid obtained by formal condensation of the carboxy group of 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanoic acid with the amino group of N-methylhydroxylamine. It is used in veterinary medicine for the control of pain and inflammation caused by musculoskeletal disorders such as hip dysplasia and arthritis in dogs. | aromatic ether; hydroxamic acid; monochlorobenzenes; pyrazoles | antipyretic; apoptosis inhibitor; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; immunomodulator; lipoxygenase inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug |
| zileuton | 1-benzothiophenes; ureas | anti-asthmatic drug; EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor; ferroptosis inhibitor; leukotriene antagonist; non-steroidal anti-inflammatory drug | |
| tebufelone | tebufelone: structure given in first source | ||
| pioglitazone hydrochloride | aromatic ether | ||
| mifobate | mifobate: has antiatherosclerotic properties | trialkyl phosphate | |
| mk 0591 | MK 0591: structure given in first source; MK 0591 was previously L-686,708; inhibits leukotriene biosynthesis by inhibiting 5-lipoxygenase activating protein | ||
| adenosine | quinquefolan B: isolated from roots of Panax quinquefolium L.; RN not in Chemline 10/87; RN from Toxlit | adenosines; purines D-ribonucleoside | analgesic; anti-arrhythmia drug; fundamental metabolite; human metabolite; vasodilator agent |
| vanadates | vanadate(3-) : A vanadium oxoanion that is a trianion with formula VO4 in which the vanadium is in the +5 oxidation state and is attached to four oxygen atoms. Vanadates: Oxyvanadium ions in various states of oxidation. They act primarily as ion transport inhibitors due to their inhibition of Na(+)-, K(+)-, and Ca(+)-ATPase transport systems. They also have insulin-like action, positive inotropic action on cardiac ventricular muscle, and other metabolic effects. | trivalent inorganic anion; vanadium oxoanion | EC 3.1.3.1 (alkaline phosphatase) inhibitor; EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor; EC 3.1.3.41 (4-nitrophenylphosphatase) inhibitor; EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor |
| lactofen | lactofen: structure given in first source | ||
| 1-(diiodomethyl)sulfonyl-4-methyl benzene | 1-(diiodomethyl)sulfonyl-4-methyl benzene: RN given in first source | ||
| 4-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol | stilbenoid | ||
| 3,4,5,3',4'-pentachlorobiphenyl | 3,3',4,4',5-pentachlorobiphenyl : A pentachlorobiphenyl in which the chlorines are located at the 3, 4, 5, 3', and 4' positions. | pentachlorobiphenyl; trichlorobenzene | |
| rolofylline | rolofylline: selective antagonist for adenosine receptors; a cardiovascular agent | oxopurine | |
| fenofibric acid | fenofibric acid : A monocarboxylic acid that is 2-methylpropanoic acid substituted by a 4-(4-chlorobenzoyl)phenoxy group at position 2. It is a metabolite of the drug fenofibrate. fenofibric acid: RN given refers to parent cpd without isomeric designation; structure | aromatic ketone; chlorobenzophenone; monocarboxylic acid | drug metabolite; marine xenobiotic metabolite |
| ursolic acid | hydroxy monocarboxylic acid; pentacyclic triterpenoid | geroprotector; plant metabolite | |
| norharman | beta-carboline : The parent compound of the beta-carbolines, a tricyclic structure comprising an indole ring system ortho- fused to C-3 and C-4 of a pyridine ring. norharman: RN given refers to parent cpd | beta-carbolines; mancude organic heterotricyclic parent | fungal metabolite; marine metabolite |
| betulinic acid | 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 | |
| medicagenic acid | medicagenic acid: aglycone constituent of lucerne saponins, upon which their fungastatic & hemolytic activity depends | triterpenoid | |
| epigallocatechin gallate | (-)-epigallocatechin 3-gallate : A gallate ester obtained by the formal condensation of gallic acid with the (3R)-hydroxy group of (-)-epigallocatechin. epigallocatechin gallate: a steroid 5alpha-reductase inhibitor and antimutagen in green tea (Camellia sinensis) | flavans; gallate ester; polyphenol | antineoplastic agent; antioxidant; apoptosis inducer; geroprotector; Hsp90 inhibitor; neuroprotective agent; plant metabolite |
| isoguanosine | purine nucleoside | ||
| 25-hydroxycholesterol | 25-hydroxy steroid; oxysterol | human metabolite | |
| 1,2,3,4,6-pentakis-O-galloyl-beta-D-glucose | 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. pentagalloylglucose: pentahydroxy gallic acid ester of glucose; a phytogenic antineoplastic agent and antibacterial agent | gallate ester; galloyl beta-D-glucose | anti-inflammatory agent; antineoplastic agent; geroprotector; hepatoprotective agent; plant metabolite; radiation protective agent; radical scavenger |
| pyrrolidine dithiocarbamate | pyrrolidine dithiocarbamate : A member of the class of dithiocarbamic acids that is the N-dithiocarboxy derivative of pyrrolidine. pyrrolidine dithiocarbamic acid: spelled pyrolidine in J Nutr 1979 reference; RN given refers to parent cpd | dithiocarbamic acids; pyrrolidines | anticonvulsant; antineoplastic agent; geroprotector; neuroprotective agent; NF-kappaB inhibitor; radical scavenger |
| tetraiodothyroacetic acid | 3,3',5,5'-tetraiodothyroacetic acid : A monocarboxylic acid that is thyroacetic acid carrying four iodo substituents at positions 3, 3', 5 and 5'. tetraiodothyroacetic acid: RN given refers to parent cpd; structure | 2-halophenol; aromatic ether; iodophenol; monocarboxylic acid | apoptosis inducer; human metabolite; thyroid hormone |
| metrifudil | |||
| midesteine | midesteine: a cyclic thiolic neutrophil elastase inhibitor | ||
| telmisartan | telmisartan : A member of the class of benzimidazoles used widely in the treatment of hypertension. Telmisartan: A biphenyl compound and benzimidazole derivative that acts as an angiotensin II type 1 receptor antagonist. It is used in the management of HYPERTENSION. | benzimidazoles; biphenyls; carboxybiphenyl | angiotensin receptor antagonist; antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; environmental contaminant; xenobiotic |
| dioxadrol | dioxadrol: See also records for d- and l-forms which are referred to as dexoxadrol and levoxadrol, respectfully | diarylmethane | |
| n-phenylphthalimide | N-phenylphthalimide: structure given in first source | ||
| nebularine | nebularine : A purine ribonucleoside that is 9H-purine attached to a beta-D-ribofuranosyl residue at position 9 via a glycosidic (N-glycosyl) linkage. nebularine: structure | purine ribonucleoside; purines D-ribonucleoside | fungal metabolite |
| 9-methyladenine | 9-methyladenine : Adenine substituted with a methyl group at position N-9. | methyladenine | metabolite |
| perfluorooctanesulfonamide | perfluorooctanesulfonamide : A perfluorinated compound that is perfluorooctane in which one of the terminal fluorines has been replace by a sulfamoyl group. | perfluorinated compound; sulfonamide | persistent organic pollutant |
| isoscopoletin | isoscopoletin : A hydroxycoumarin that is esculetin in which the hydroxy group at position 7 is replaced by a methoxy group. It is the major primary metabolite of scoparone. | aromatic ether; hydroxycoumarin | plant metabolite |
| 3-methylxanthine | 3-methyl-7H-xanthine : A 3-methylxanthine tautomer where the imidazole proton is located at the 7-position. 3-methyl-9H-xanthine : A 3-methylxanthine tautomer where the imidazole proton is located at the 9-position. | 3-methylxanthine | metabolite |
| 7-methyladenine | 7-methyladenine : Adenine substituted with a methyl group at position N-7. 7-methyladenine: potential marker for monitoring exposure to methylatingcarcinogens | methyladenine | metabolite |
| prifelone | prifelone: structure given in first source | aromatic ketone | |
| ubenimex | ubenimex: growth inhibitor | ||
| honokiol | biphenyls | ||
| betulin | betulin : A pentacyclic triterpenoid that is lupane having a double bond at position 20(29) as well as 3beta-hydroxy and 28-hydroxymethyl substituents. betulin: isolated from various white birch bark (BETULA) | diol; pentacyclic triterpenoid | analgesic; anti-inflammatory agent; antineoplastic agent; antiviral agent; metabolite |
| teleocidin b-4 | teleocidins: structure; RN given refers to teleocidin | ||
| picropodophyllin | picropodophyllin: isolated from American May apple (Podophyllum); inhibits IGF-I autophosphorylation without interfering with tyrosine kinase activity picropodophyllotoxin : An organic heterotetracyclic compound that has a furonaphthodioxole skeleton bearing 3,4,5-trimethoxyphenyl and hydroxy substituents. | furonaphthodioxole; lignan; organic heterotetracyclic compound | antineoplastic agent; insulin-like growth factor receptor 1 antagonist; plant metabolite; tyrosine kinase inhibitor |
| puupehenone | |||
| rebeccamycin | rebeccamycin : An N-glycosyl compound consisting of a heteropolycyclic ring system with a glucosyl group attached to one of the indolic nitrogens. rebeccamycin: from actinomycete strain C-38,383; structure given in first source | indolocarbazole; N-glycosyl compound; organic heterohexacyclic compound; organochlorine compound | |
| 9-(2,3-dihydroxypropyl)adenine, (s)-isomer | |||
| beta-amyrin | beta-amyrin : A pentacyclic triterpenoid that is oleanane substituted at the 3beta-position by a hydroxy group and containing a double bond between positions 12 and 13. It is one of the most commonly occurring triterpenoids in higher plants. beta-amyrin: alpha-amyrin is also available; a 5 ring triterpene derived from oleanane that differs from alpha-amyrin in having the 29-carbon at the 20 position; RN given refers to (3 beta)-isomer | pentacyclic triterpenoid; secondary alcohol | Aspergillus metabolite; plant metabolite |
| alpha-amyrin | alpha-amyrin : A pentacyclic triterpenoid that is ursane which contains a double bond between positions 12 and 13 and in which the hydrogen at the 3beta position is substituted by a hydroxy group. alpha-amyrin: beta-amyrin is also available; a 5 ring triterpene derived from taraxasterol that differs from beta-amyrin in having the 29-carbon at the 19 position | pentacyclic triterpenoid; secondary alcohol | |
| xanthomicrol | xanthomicrol : A trimethoxyflavone that is flavone substituted by methoxy groups at positions 6, 7 and 8 and hydroxy groups at positions 5 and 4'. xanthomicrol: structure in first source | dihydroxyflavone; trimethoxyflavone | antineoplastic agent; plant metabolite |
| hederagenin | dihydroxy monocarboxylic acid; pentacyclic triterpenoid; sapogenin | plant metabolite | |
| 1-(5-isoquinolinesulfonyl)-2-methylpiperazine dihydrochloride | 1-(5-isoquinolinesulfonyl)-2-methylpiperazine dihydrochloride : A hydrochloride salt prepared from anileridine and two molar equivalents of hydrogen chloride. | hydrochloride | EC 2.7.11.13 (protein kinase C) inhibitor |
| madecassic acid | monocarboxylic acid; pentacyclic triterpenoid; tetrol | antioxidant; plant metabolite | |
| dehydroleucodine | dehydroleucodine: has antimicrobial activity; RN given refers to (3aS-(3aalpha,9aalpha,9bbeta))-isomer | ||
| tryptanthrine | tryptanthrine: minor constituent of traditional Chinese medicine qing dai | alkaloid antibiotic; organic heterotetracyclic compound; organonitrogen heterocyclic compound | |
| arjunolic acid | arjunolic acid : A pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 2, 3 and 23 (the 2alpha,3beta stereoisomer). Isolated from Symplocos lancifolia and Juglans sinensis, it exhibits antioxidant and antimicrobial activities. arjunolic acid: oleanane type; isol from Cochlospermum tinctorium (Bixaceae); structure given in first source; RN given refers to (2alpha,3beta,4alpha)-isomer; RN for cpd without isomeric designation not avail 12/89 | hydroxy monocarboxylic acid; pentacyclic triterpenoid | antibacterial agent; antifungal agent; antioxidant; metabolite |
| maslinic acid | (2Alpha,3beta)-2,3-dihydroxyolean-12-en-28-oic acid: from Luehea divaricata and Agrimonia eupatoria | dihydroxy monocarboxylic acid; pentacyclic triterpenoid | anti-inflammatory agent; antineoplastic agent; antioxidant; plant metabolite |
| N-Benzylphthalimide | isoindoles | ||
| rosiglitazone | aminopyridine; thiazolidinediones | EC 6.2.1.3 (long-chain-fatty-acid--CoA ligase) inhibitor; ferroptosis inhibitor; insulin-sensitizing drug | |
| 12-hydroxydodecanoic acid | 12-hydroxylauric acid : A medium-chain fatty acid that is the 12-hydroxylated derivative of lauric acid. | omega-hydroxy-medium-chain fatty acid | human metabolite |
| 1-methylxanthine | 1-methyl-7H-xanthine : A 1-methylxanthine tautomer where the imidazole proton is located at the 7-position. 1-methylxanthine : A monomethylxanthine having the methyl group located at the 1-position. It is a metabolite of caffeine in humans. 1-methylxanthine: urinary metabolite of caffeine | 1-methylxanthine | mouse metabolite |
| 1-(10h-phenothiazin-2-yl)ethanone | 1-(10H-phenothiazin-2-yl)ethanone: structure in first source | phenothiazines | |
| benzylphosphonic acid | benzenes | ||
| 8-bromoadenine | 8-bromoadenine: affects DNA repair | ||
| 2-bromopalmitate | 2-bromohexadecanoic acid : A bromo fatty acid that is hexadecanoic (palmitic) acid carrying a single bromo substituent at position 2. 2-bromopalmitate: inhibitor of fatty acid oxidation; RN given refers to parent cpd | 2-bromocarboxylic acid; bromo fatty acid; long-chain fatty acid; straight-chain fatty acid | fatty acid oxidation inhibitor |
| bexarotene | benzoic acids; naphthalenes; retinoid | antineoplastic agent | |
| 3,4-dihydroxyphenylethanol | 3,4-dihydroxyphenylethanol: serotonin metabolite; structure | catechols; primary alcohol | antineoplastic agent; antioxidant; metabolite |
| primin | primin : A 1,4-benzoquinone having a methoxy substituent at the 2-position and a pentyl substituent at the 6-position. primin: contact allergen found in the ornamental plant Primula obconica Hance | 1,4-benzoquinones | allergen; antifeedant; antimicrobial agent; hapten; metabolite |
| 4-chloro-n-((4-(1,1-dimethylethyl)phenyl)methyl)-3-ethyl-1-methyl-1h-pyrazole-5-carboxamide | pyrazole acaricide; pyrazole insecticide | mitochondrial NADH:ubiquinone reductase inhibitor | |
| loganin | 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 | |
| altersolanol a | altersolanol A: isolated from fermentation product of fungus Alternaria porri(Ellis) Ciferri;RN given refers to (1R-(1alpha,2beta,3beta,4alpha))-isomer; structure given in first source | pentahydroxyanthraquinone | |
| adenosine 5'-methylenediphosphate | nucleoside diphosphate analogue | ||
| n(6)-benzyladenosine | N(6)-benzyladenosine: RN given refers to parent cpd | ||
| mor-14 | N-methyldeoxynojirimycin: glucosidase inhibitor | hydroxypiperidine; piperidine alkaloid; tertiary amino compound | anti-HIV agent; cardioprotective agent; EC 3.2.1.20 (alpha-glucosidase) inhibitor; plant metabolite |
| uvaol | uvaol: from Vauquelinia corymbosa (Rosaceae) | triterpenoid | metabolite |
| 5-methylcytidine | methylcytidine | ||
| 3 beta-hydroxy-delta 5-cholenic acid | steroid | ||
| Mexicanin I | sesquiterpene lactone | ||
| podocarpic acid | podocarpic acid : An abietane diterpenoid lacking the isopropyl substituent with an aromatic C-ring and a hydroxy group at the 12-position. podocarpic acid: structure | abietane diterpenoid | |
| phenylisopropyladenosine | aromatic amine; benzenes; hydrocarbyladenosine; purine nucleoside; secondary amino compound | adenosine A1 receptor agonist; neuroprotective agent | |
| 3-hydroxydodecanoic acid | 3-hydroxydodecanoic acid: RN given refers to cpd without isomeric designation 3-hydroxylauric acid : A medium-chain fatty acid that is the 3-hydroxylated derivative of lauric acid; associated with fatty acid metabolic disorders. | 3-hydroxy fatty acid; medium-chain fatty acid | |
| 8-mercaptoquinoline | 8-mercaptoquinoline: structure given in first source | ||
| gardenin b | gardenin B : A tetramethoxyflavone that is tangeretin in which the methoxy group at position 5 has been replaced by a hydroxy group. gardenin B: has antineoplastic activity; structure in first source | monohydroxyflavone; tetramethoxyflavone | plant metabolite |
| 5'-n-methylcarboxamideadenosine | 5'-N-methylcarboxamideadenosine: RN given refers to (beta-D)-isomer | ||
| Lup-20(29)-en-28-al, 3beta-hydroxy- | triterpenoid | ||
| n-benzyloxycarbonylphenylalanyl-valine | |||
| rapanone | rapanone: antiparasitic agent from Rapanea; structure similar to embelin | dihydroxy-1,4-benzoquinones | |
| n(6)-phenyladenosine | purine nucleoside | ||
| erythrodiol | diol; pentacyclic triterpenoid; primary alcohol; secondary alcohol | plant metabolite | |
| 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. | methyladenosine | |
| fulvestrant | fulvestrant : A 3-hydroxy steroid that is 17beta-estradiol in which the 7alpha hydrogen has been replaced by a nonyl group in which one of the hydrogens of the terminal methyl has been replaced by a (4,4,5,5,5-pentafluoropentyl)sulfinyl group. An estrogen receptor antagonist, it is used in the treatment of breast cancer. Fulvestrant: An estradiol derivative and estrogen receptor antagonist that is used for the treatment of estrogen receptor-positive, locally advanced or metastatic breast cancer. | 17beta-hydroxy steroid; 3-hydroxy steroid; organofluorine compound; sulfoxide | antineoplastic agent; estrogen antagonist; estrogen receptor antagonist |
| ici 164384 | ICI 164384: structure given in first source ICI-164384 : A 3-hydroxy steroid that is 17beta-estradiol substituted by a 11-[butyl(methyl)amino]-11-oxoundecyl group at position 7R. It is a steroidal antioestrogen that inhibits the cell proliferation of breast-carcinoma cell lines. | 17beta-hydroxy steroid; 3-hydroxy steroid; tertiary carboxamide | anti-estrogen; antineoplastic agent; estrogen receptor antagonist |
| indolactam v | indolactam V: only the (-)-isomer of indolactam V showed carcinogenic activity; structure given in first source | indoles | |
| sivelestat | sivelestat: inhibitor of neutrophil elastase; structure given in first source | N-acylglycine; pivalate ester | |
| 6-hydroxydopa | 6-hydroxydopa: RN given refers to cpd without isomeric designation | non-proteinogenic alpha-amino acid | |
| geniposide | terpene glycoside | ||
| daidzin | 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). daidzin: a potent, selective, and reversible inhibitor of human mitochondrial aldehyde dehydrogenase | 7-hydroxyisoflavones 7-O-beta-D-glucoside; hydroxyisoflavone; monosaccharide derivative | plant metabolite |
| 6-methyl-1,3,8-trichlorodibenzofuran | 6-methyl-1,3,8-trichlorodibenzofuran: structure given in first source | ||
| 1-(carboxymethylthio)tetradecane | 1-(carboxymethylthio)tetradecane: structure given in first source; alkylthio acetic acid, non-beta-oxidizable | straight-chain fatty acid | |
| marimastat | 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. marimastat: a matrix metalloproteinase inhibitor active in patients with advanced carcinoma of the pancreas, prostate, or ovary | hydroxamic acid; secondary carboxamide | antineoplastic agent; matrix metalloproteinase inhibitor |
| asiatic acid | monocarboxylic acid; pentacyclic triterpenoid; triol | angiogenesis modulating agent; metabolite | |
| ah 6809 | 6-isopropoxy-9-oxoxanthene-2-carboxylic acid: structure given in UD | xanthones | |
| l 692429 | L 692429: stimulates release of growth hormone; RN refers to (R)-isomer; structure given in first source | ||
| (20s)-20-hydroxycholesterol | 20-hydroxycholesterol : An oxysterol that is cholesterol substituted by a hydroxy group at position 20. 20-hydroxycholesterol: RN given refers to (20S)-isomer | 20-hydroxy steroid; 3beta-hydroxy-Delta(5)-steroid; oxysterol | human metabolite; mouse metabolite |
| 24-hydroxycholesterol | (24S)-24-hydroxycholesterol : A 24-hydroxycholesterol that has S configuration at position 24. It is the major metabolic breakdown product of cholesterol in the brain. | 24-hydroxycholesterol | biomarker; human blood serum metabolite; mouse metabolite |
| l 658758 | L 658758: structure & chemical name given in UD | ||
| ly 255283 | LY 255283: structure given in UD; leukotriene B4 antagonist | aromatic ketone | |
| formylmethionyl-leucyl-phenylalanine methyl ester | peptide | ||
| bw a1433u | BW A1433U: adenosine A3 receptor antagonist; attenuates hypoxia-induced AH interval prolongation; derivative of 1,3-dipropyl-8-phenylxanthine | ||
| pd 142893 | PD 142893: functional antagonist of endothelin-stimulated vasoconstriction | ||
| celastrol | monocarboxylic acid; pentacyclic triterpenoid | anti-inflammatory drug; antineoplastic agent; antioxidant; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; Hsp90 inhibitor; metabolite | |
| betulonic acid | betulonic acid: isolated from Rush javanica; strucure in first source | triterpenoid | anticoronaviral agent |
| benzyl 2-naphthyl ether | benzyl 2-naphthyl ether: structure in first source | ||
| imatinib mesylate | imatinib methanesulfonate : A methanesulfonate (mesylate) salt that is the monomesylate salt of imatinib. Used for treatment of chronic myelogenous leukemia and gastrointestinal stromal tumours. | methanesulfonate salt | anticoronaviral agent; antineoplastic agent; apoptosis inducer; tyrosine kinase inhibitor |
| gefitinib | aromatic ether; monochlorobenzenes; monofluorobenzenes; morpholines; quinazolines; secondary amino compound; tertiary amino compound | antineoplastic agent; epidermal growth factor receptor antagonist | |
| n(6)-(3-iodobenzyl)-5'-n-methylcarboxamidoadenosine | 3-iodobenzyl-5'-N-methylcarboxamidoadenosine : A derivative of adenosine in which the 5'-hydroxymethyl group is replaced by N-ethylcarboxamido and one of the hydrogens of the exocyclic amino function is substituted by a 3-iodobenzyl group. N(6)-(3-iodobenzyl)-5'-N-methylcarboxamidoadenosine: structure given in first source; a selective A(3) adenosine receptor agonist | adenosines; monocarboxylic acid amide; organoiodine compound | adenosine A3 receptor agonist |
| bay x 1005 | 2-(4-(quinolin-2-yl-methoxy)phenyl)-2-cyclopentylacetic acid: inhibits synthesis of leukotriene B4 and 5-hydroxyeicosatetraenoic acid; inhibits five-lipoxygenase activating protein(FLAP)and leukotriene A4 hydrolase(LTA4H); structure given in first source; | ||
| 2-chloro-n(6)cyclopentyladenosine | 2-chloro-N(6)cyclopentyladenosine: highly selective agonist at A1 adenosine receptors | ||
| 27-hydroxycholesterol | (25R)-cholest-5-ene-3beta,26-diol : A 26-hydroxycholesterol in which the 25-position has R-configuration. | 26-hydroxycholesterol | apoptosis inducer; human metabolite; mouse metabolite; neuroprotective 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.-) | dicarboxylic acid monoamide; epoxy monocarboxylic acid; guanidines; L-leucine derivative; zwitterion | antimalarial; antiparasitic agent; protease inhibitor |
| tetrahydrocurcumin | tetrahydrocurcumin : A beta-diketone that is curcumin in which both of the double bonds have been reduced to single bonds. | beta-diketone; diarylheptanoid; polyphenol | metabolite |
| 1,2,3,4-tetrahydroxy-nor-tropane | calystegine B(2): RN given for (2-endo,3-exo,4-endo)-isomer; structure in first source | ||
| adenosine amine congener | adenosine amine congener: a highly potent & selective adenosine A1 receptor agonist | ||
| 8-(4-carboxymethyloxy)phenyl-1,3-dipropylxanthine | 8-(4-carboxymethyloxy)phenyl-1,3-dipropylxanthine: used to localize adenosine receptors in the brain | ||
| lestaurtinib | indolocarbazole | ||
| 7-bromoeudistomine d | 7-bromoeudistomine D: inducer of calcium release from fragmented sarcoplasmic reticulum | ||
| l 656224 | L 656224: structure given in first source | ||
| 1-propylxanthine | 1-propylxanthine: structure given in first source | ||
| salvinorin a | salvinorin A: from the herb, Salvia divinorum | organic heterotricyclic compound; organooxygen compound | metabolite; oneirogen |
| 1,3-dipropyl-8-phenylxanthine | 1,3-dipropyl-8-phenylxanthine: selective antagonist at adenosine A1 receptors | oxopurine | |
| 4-methyoxybenzoyl-n-glycine | N-acylglycine | ||
| cyanidin | cyanidin cation : An anthocyanidin cation that is flavylium substituted at positions 3, 3', 4', 5 and 7 by hydroxy groups. cyanidin: RN given refers to parent cpd; structure | 5-hydroxyanthocyanidin | antioxidant; metabolite; neuroprotective agent |
| l 659286 | L 659286: structure given in first source; RN given from Toxlit 6/89 | ||
| rg 6866 | RG 6866: structure given in first source | ||
| bwa 137c | |||
| foy 251 | 4-(4-guanidinobenzoyloxy)phenylacetic acid: RN given refers to monomethanesulfonate | ||
| 8-(dicyclopropylmethyl)-1,3-dipropylxanthine | 8-(dicyclopropylmethyl)-1,3-dipropylxanthine: selective A1 adenosine receptor antagonist; structure given in first source | ||
| kfm 19 | KFM 19: a potential cognitive enhancer and a selective adenosine A1 receptor antagonist | ||
| eth 615 | ETH 615: leukotriene B4 and interleukin-8 antagonist; structure in first source | ||
| ici d2138 | ICI D2138: structure given in first source; inhibitor of leukotriene B4 synthesis | ||
| 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 | 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 |
| omega-n-methylarginine | N(omega)-methyl-L-arginine : A L-arginine derivative with a N(omega)-methyl substituent. omega-N-Methylarginine: A competitive inhibitor of nitric oxide synthetase. | amino acid zwitterion; arginine derivative; guanidines; L-arginine derivative; non-proteinogenic L-alpha-amino acid | |
| zm 230487 | ZM 230487: a 5-lipoxygenase inhibitor | ||
| ml-3000 | |||
| pomalidomide | 3-aminophthalimidoglutarimide: structure in first source | aromatic amine; dicarboximide; isoindoles; piperidones | angiogenesis inhibitor; antineoplastic agent; immunomodulator |
| 5-nitro-2'-deoxyuridine | |||
| 3',4'-dihydroxyflavone | 3',4'-dihydroxyflavone: inhibitors of arachidonic acid peroxidation | ||
| 3-octylthio-1,1,1-trifluoro-2-propanone | 3-octylthio-1,1,1-trifluoro-2-propanone: a pesticide synergist; inhibits juvenile hormone esterase | ||
| 2-(1-octynyl)adenosine | YT 146: an adenosine receptor agonist; structure given in first source | ||
| perifosine | ammonium betaine; phospholipid | EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor | |
| 1,2-dioctanoylglycerol | 1,2-dioctanoyl-sn-glycerol : 1,2-diacyl-sn-glycerol in which both the 1- and 2-acyl groups are specified as octanoyl. Formula C19H36O5. | 1,2-diacyl-sn-glycerol; dioctanoylglycerol | |
| 9-(2-hydroxy-3-nonyl)adenine | (2R,3S)-EHNA : EHNA of absolute configuration 2R,3S. Selective inhibitor of cGMP-stimulated phosphodiesterase (PDE2) (IC50 = 0.8 - 4 mM). Also a potent inhibitor of adenosine deaminase. | EHNA | EC 3.1.4.* (phosphoric diester hydrolase) inhibitor; EC 3.5.4.4 (adenosine deaminase) inhibitor |
| 9-(2-hydroxy-3-nonyl)adenine | (2S,3R)-EHNA : EHNA of absolute configuration 2S,3R. | EHNA | |
| mk 767 | 5-((2,4-dioxo-5-thiazolidinyl)methyl)-2-methoxy-N-((4-(trifluoromethyl)phenyl)methyl)benzamide: an antihyperlipidemic agent that also functions as an insulin sensitizer, PPARalpha agonist, and PPARgamma agonist; structure in first source | ||
| ptk 787 | vatalanib succinate : A succinate salt obtained by combining vatalanib with one molar equivalent of succinic acid. It is a multi-targeted tyrosine kinase inhibitor for all isoforms of VEGFR, PDGFR and c-Kit. | succinate salt | angiogenesis inhibitor; antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; vascular endothelial growth factor receptor antagonist |
| vatalanib | monochlorobenzenes; phthalazines; pyridines; secondary amino compound | angiogenesis inhibitor; antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; vascular endothelial growth factor receptor antagonist | |
| 1-isoamyl-3-isobutylxanthine | |||
| l 738167 | L 738167: structure in first source | ||
| ruboxistaurin | ruboxistaurin: inhibits protein kinase C beta; structure in first source | ||
| jtt 501 | JTT 501: an insulin sensitizer; structure in first source | ||
| 4-methoxyhonokiol | 4-methoxyhonokiol: an NSAID isolated from Magnolia obovata; structure in first source | ||
| moracin c | benzofurans | ||
| varespladib | aromatic ether; benzenes; dicarboxylic acid monoamide; indoles; monocarboxylic acid; primary carboxamide | anti-inflammatory drug; antidote; EC 3.1.1.4 (phospholipase A2) inhibitor | |
| atractylenolide iii | atractylenolide III: from Atractylodes macrocephala Koidz; structure in first source | naphthofuran | metabolite |
| canertinib | monochlorobenzenes; morpholines; organofluorine compound; quinazolines | antineoplastic agent; tyrosine kinase inhibitor | |
| birb 796 | aromatic ether; morpholines; naphthalenes; pyrazoles; ureas | EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor; immunomodulator | |
| n-benzyl-n-hydroxy-5-phenylpentamide | N-benzyl-N-hydroxy-5-phenylpentanamide: a hydroxamic acid class lipoxygenase inhibitor | ||
| tecadenoson | tecadenoson: an A1 adenosine receptor agonist | ||
| 7-octylindolactam v | 7-octylindolactam V: only (-)-isomer has carcinogenic activity | ||
| homonojirimycin | homonojirimycin: inhibits alpha-glucosidase; RN given for (2R-(2alpha,3alpha,4beta,5alpha,6beta))-isomer; structure in first source | ||
| 1-deazaadenosine | 1-deazaadenosine: inhibits nucleic acid & protein synthesis; structure given in first source | ||
| acrovestone | acrovestone : A polyphenol that is isolated from Acronychia pedunculata and exhibits moderate antioxidant and antityrosinase activities. acrovestone: isolated from the stem bark of Acronychia pedunculata; RN given from CAS Index Guide (1982-1986) | acetophenones; aromatic ether; olefinic compound; polyphenol | antioxidant; EC 1.14.18.1 (tyrosinase) inhibitor; plant metabolite |
| cryptotanshinone | cryptotanshinone: from Salvia miltiorrhiza | abietane diterpenoid | anticoronaviral agent |
| cyc 202 | seliciclib : 2,6-Diaminopurine carrying benzylamino, (2R)-1-hydroxybutan-2-yl and isopropyl substituents at C-6, C-2-N and N-9 respectively. It is an experimental drug candidate in the family of pharmacological cyclin-dependent kinase (CDK) inhibitors. | 2,6-diaminopurines | antiviral drug; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor |
| ar-turmerone | (+)-(S)-ar-turmerone : A sesquiterpenoid that is 2-methylhept-2-en-4-one substituted by a 4-methylphenyl group at position 6. It has been isolated from Peltophorum dasyrachis. ar-turmerone: potent antivenom against snake bites; isolated form Curcuma longa; structure given in first source | enone; sesquiterpenoid | EC 3.1.1.7 (acetylcholinesterase) inhibitor; plant metabolite |
| 1-hydroxy-2-methylanthraquinone | 1-hydroxy-2-methyl-9,10-anthraquinone : A member of the class of hydroxyanthraquinones that is anthracene-9,10-dione substituted by a hydroxy group at position 1 and a methyl group at position 2. It has been isolated from the roots of Rubia yunnanensis. 1-hydroxy-2-methylanthraquinone: from root of Prismatomeris tetrandra | monohydroxyanthraquinone | plant metabolite |
| sweroside | glycoside | ||
| kynurenine | L-kynurenine : A kynurenine that has L configuration. | amino acid zwitterion; kynurenine; non-proteinogenic L-alpha-amino acid | human metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite |
| withanolide d | withanolide D : A withanolide that is 5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione substituted by hydroxy groups at positions 4 and 22 (the 4beta,5beta,6beta,22R stereoisomer). Isolated from Tubocapsicum anomalum and Withania somnifera, it exhibits cytotoxic activity. withanolide D: structure | 20-hydroxy steroid; 4-hydroxy steroid; delta-lactone; enone; epoxy steroid; ergostanoid; secondary alcohol; tertiary alcohol; withanolide | antineoplastic agent |
| 1,3-dipropyl-7-methylxanthine | 1,3-dipropyl-7-methylxanthine: structure given in first source | ||
| bw a522 | BW A522: blocks adenosine A3 receptor-mediated hypotensive responses in rats | ||
| cyclophellitol | cyclophellitol: structure given in first source; isolated from Phellinus sp. | ||
| ici 211965 | ICI 211965: structure given in first source | ||
| 2-hexynyladenosine-5'-n-ethylcarboxamide | 2-hexynyladenosine-5'-N-ethylcarboxamide: adenosine receptor agonist | ||
| 2-phenyl-1,2-benzisothiazol-3-(2h)-one | 2-phenyl-1,2-benzisothiazol-3-(2H)-one: structure given in first source; sulfur analog of ebselen | ||
| anacardic acid | 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. anacardic acid: isolated from Anacardium occidentale; monophenol monooxygenase inhibitor | hydroxy monocarboxylic acid; hydroxybenzoic acid | anti-inflammatory agent; antibacterial agent; anticoronaviral agent; apoptosis inducer; EC 2.3.1.48 (histone acetyltransferase) inhibitor; EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor; neuroprotective agent; plant metabolite |
| (22r)-22-hydroxycholesterol | (22R)-22-hydroxycholesterol : An oxysterol that is the 22R-hydroxy derivative of cholesterol. | 22-hydroxy steroid; 3beta-hydroxy-Delta(5)-steroid; oxysterol | |
| 22s-hydroxycholesterol | (22S)-22-hydroxycholesterol : An oxysterol that is the 22S-hydroxy derivative of cholesterol. | 22-hydroxy steroid; 3beta-hydroxy-Delta(5)-steroid; oxysterol | |
| boswellic acid | boswellic acid: ursane type; RN given refers to (3alpha,4beta)-isomer; active principle of salai guggal; see also record for salai guggal | triterpenoid | |
| 1,3-dipropylxanthine | 1,3-dipropylxanthine: has high affinity for adenosine receptors; structure given in first source | ||
| miconidin | miconidin: found in Primula; a precursor to primin; inhibits growth in Trypanosoma cruzi | ||
| farglitazar | farglitazar: a non-thiazolidinedione insulin sensitiser and PPARgamma agonist | ||
| 5-o-methylembelin | 5-O-methyl embelin : A member of the class of monohydroxy-1,4-benzoquinones that is embelin in which the hydroxy group at position 5 is replaced by a methoxy group. Isolated from Lysimachia punctata and Embelia ribes, it exhibits antileishmanial activity as well as inhibitory activity towards hepatitis C protease. 5-O-methylembelin: extracted from mangrove Aegiceras corniculatum; piscicide; see embelin | enol ether; monohydroxy-1,4-benzoquinones | antileishmanial agent; antineoplastic agent; hepatitis C protease inhibitor; metabolite |
| sb 203580 | imidazoles; monofluorobenzenes; pyridines; sulfoxide | EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor; geroprotector; Hsp90 inhibitor; neuroprotective agent | |
| nbi 27914 | dialkylarylamine; tertiary amino compound | ||
| enzastaurin | indoles; maleimides | ||
| zm 241385 | ZM 241385: a high affinity radioligand selective for the A2a adenosine receptor | diamino-1,3,5-triazine | |
| sch 58261 | triazolopyrimidines | ||
| erlotinib | aromatic ether; quinazolines; secondary amino compound; terminal acetylenic compound | antineoplastic agent; epidermal growth factor receptor antagonist; protein kinase inhibitor | |
| l 694,458 | DMP 777: structure given in first source | ||
| l 163191 | |||
| arnicolide d | arnicolide D: cytotoxic; from Centipeda minima L.; structure in first source | sesquiterpene lactone | |
| calystegine a3 | calystegine A3: also inhibits beta-xylosidase; structure in first source | ||
| l 158809 | L 158809: RN & structure given in first source; angiotensin receptor antagonist | ||
| melagatran | azetidines; carboxamidine; dicarboxylic acid monoamide; non-proteinogenic alpha-amino acid; secondary amino compound | anticoagulant; EC 3.4.21.5 (thrombin) inhibitor; serine protease inhibitor | |
| santamarine | santamarin : A sesquiterpene lactone of the eudesmanolide group. santamarine: sesquiterpene derivative of costunolide | sesquiterpene lactone | |
| procurcumenol | procurcumenol: RN given for (1S-(1alpha,3abeta,8aalpha))-isomer; epiprocurcumenol is the (1S-(1alpha,3aalpha,8aalpha))-isomer; a TNF-alpha antagonist isolated from Curcuma zedoaria; structure in first source | sesquiterpenoid | |
| l 734005 | 5-chloro-3-phenylthioindole-2-carboxamide: structure given in first source; an inhibitor of HIV-1 reverse transcriptase | ||
| uk 34787 | UK 34787: RN given refers to parent cpd | ||
| 7-amino-3-(2-bromoethoxy)-4-chloroisocoumarin | 7-amino-3-(2-bromoethoxy)-4-chloroisocoumarin: RN & structure given in first source | ||
| razaxaban | razaxaban: structure in first source | ||
| muraglitazar | muraglitazar: has glucose- and lipid-lowering activities; structure in first source; molecule composed of benzyloxazole-phenoxy-oxybenzylglycine-phenoxyl having structural analogy to PHENOXYBENZAMINE | 1,3-oxazoles | |
| tesaglitazar | tesaglitazar: structure in first source | ||
| lapatinib | furans; organochlorine compound; organofluorine compound; quinazolines | antineoplastic agent; tyrosine kinase inhibitor | |
| 2-(4-morpholinoanilino)-6-cyclohexylaminopurine | 2-(4-morpholinoanilino)-6-cyclohexylaminopurine: structure in first source | morpholines; purines; secondary amino compound; tertiary amino compound | adenosine A3 receptor antagonist; antineoplastic agent; Aurora kinase inhibitor; cell dedifferentiation agent |
| cp 424391 | CP 424391: a growth hormone secretagogue; structure in first source | ||
| dabigatran | dabigatran : An aromatic amide obtained by formal condensation of the carboxy group of 2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazole-5-carboxylic acid with the secondary amoino group of N-pyridin-2-yl-beta-alanine. The active metabolite of the prodrug dabigatran etexilate, it acts as an anticoagulant which is used for the prevention of stroke and systemic embolism. Dabigatran: A THROMBIN inhibitor which acts by binding and blocking thrombogenic activity and the prevention of thrombus formation. It is used to reduce the risk of stroke and systemic EMBOLISM in patients with nonvalvular atrial fibrillation. | aromatic amide; benzimidazoles; beta-alanine derivative; carboxamidine; pyridines | anticoagulant; EC 1.10.99.2 [ribosyldihydronicotinamide dehydrogenase (quinone)] inhibitor; EC 3.4.21.5 (thrombin) inhibitor |
| elarofiban | elarofiban: a GPIIb and GPIIIa receptor antagonist; structure in first source | ||
| sorafenib | (trifluoromethyl)benzenes; aromatic ether; monochlorobenzenes; phenylureas; pyridinecarboxamide | angiogenesis inhibitor; anticoronaviral agent; antineoplastic agent; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor; ferroptosis inducer; tyrosine kinase inhibitor | |
| ono 6818 | ONO 6818: structure in first source | ||
| lenalidomide | aromatic amine; dicarboximide; isoindoles; piperidones | angiogenesis inhibitor; antineoplastic agent; immunomodulator | |
| regadenoson | purine nucleoside | ||
| cholic acid | cholic acid : A bile acid that is 5beta-cholan-24-oic acid bearing three alpha-hydroxy substituents at position 3, 7 and 12. Cholic Acid: A major primary bile acid produced in the liver and usually conjugated with glycine or taurine. It facilitates fat absorption and cholesterol excretion. | 12alpha-hydroxy steroid; 3alpha-hydroxy steroid; 7alpha-hydroxy steroid; bile acid; C24-steroid; trihydroxy-5beta-cholanic acid | human metabolite; mouse metabolite |
| deoxycholic acid | deoxycholic acid : A bile acid that is 5beta-cholan-24-oic acid substituted by hydroxy groups at positions 3 and 12 respectively. Deoxycholic Acid: A bile acid formed by bacterial action from cholate. It is usually conjugated with glycine or taurine. Deoxycholic acid acts as a detergent to solubilize fats for intestinal absorption, is reabsorbed itself, and is used as a choleretic and detergent. | bile acid; C24-steroid; dihydroxy-5beta-cholanic acid | human blood serum metabolite |
| 8-cyclohexylcaffeine | |||
| pinocembrin | |||
| lanosterol | 14alpha-methyl steroid; 3beta-sterol; tetracyclic triterpenoid | bacterial metabolite; human metabolite; mouse metabolite; plant metabolite; Saccharomyces cerevisiae metabolite | |
| 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. | amidobenzoic acid; monohydroxybenzoic acid; tosylate ester | STAT3 inhibitor |
| telocinobufagin | telocinobufagin: structure | steroid lactone | |
| withaferin a | 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. withaferin A: an antiestrogen and phytogenic antineoplastic agent isolated from leaves of Withania somnifera Dun.; structure | 27-hydroxy steroid; 4-hydroxy steroid; delta-lactone; enone; epoxy steroid; ergostanoid; primary alcohol; secondary alcohol; withanolide | antineoplastic agent; apoptosis inducer |
| 2-(3-nitrophenyl)-3,1-benzoxazin-4-one | benzoxazine | ||
| rocaglamide | rocaglamide : An organic heterotricyclic compound that is 2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan substituted by hydroxy groups at positions 1 and 8b, methoxy groups at positions 6 and 8, a 4-methoxyphenyl group at position 3a, a phenyl group at position 3 and a N,N-dimethylcarbamoyl group at position 1. Isolated from Aglaia odorata and Aglaia duperreana, it exhibits antineoplastic activity. rocaglamide: RN refers to (1alpha,2alpha,3beta,3abeta,8bbeta)-isomer; isolated from stems of Aglaia elliptifolia; structure given in first source | monocarboxylic acid amide; monomethoxybenzene; organic heterotricyclic compound | antileishmanial agent; antineoplastic agent; metabolite |
| 2,4-diaminopteridine | 2,4-diaminopteridine: structure in first source | ||
| taurochenodeoxycholic acid | taurochenodeoxycholate : An organosulfonate oxoanion that is the conjugate base of taurochenodeoxycholic acid arising from deprotonation of the sulfonate OH group; major species at pH 7.3. taurochenodeoxycholic acid : A bile acid taurine conjugate of chenodeoxycholic acid. Taurochenodeoxycholic Acid: A bile salt formed in the liver by conjugation of chenodeoxycholate with taurine, usually as the sodium salt. It acts as detergent to solubilize fats in the small intestine and is itself absorbed. It is used as a cholagogue and choleretic. | bile acid taurine conjugate | human metabolite; mouse metabolite |
| bortezomib | amino acid amide; L-phenylalanine derivative; pyrazines | antineoplastic agent; antiprotozoal drug; protease inhibitor; proteasome inhibitor | |
| 8-deoxygartanin | 8-deoxygartanin: a butyrylcholinesterase inhibitor; isolated from Garcinia mangostana; structure in first source | xanthones | |
| mrs 1220 | 9-chloro-2-(2-furyl)-5-phenylacetylamino(1,2,4)triazolo(1,5-c)quinazoline: structure in first source | quinazolines | |
| tizoxanide | tizoxanide: major metabolite of nitazoxanide; structure in first source | salicylamides | |
| bardoxolone methyl | methyl 2-cyano-3,12-dioxooleana-1,9(11)-dien-28-oate: structure in first source | cyclohexenones | |
| 5'-methylthioadenosine | 5'-methylthioadenosine: structure 5'-S-methyl-5'-thioadenosine : Adenosine with the hydroxy group at C-5' substituted with a methylthio (methylsulfanyl) group. | thioadenosine | algal metabolite; Escherichia coli metabolite; human metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite |
| amastatin | amastatin : A tetrapeptide comprising (2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl, L-valyl, L-valyl and L-aspartic acid units joined in sequence amastatin: structure; inhibits aminopeptidase | tetrapeptide | EC 3.4.11.* (aminopeptidase) inhibitor; protease inhibitor |
| tosylphenylalanyl chloromethyl ketone | N-tosyl-L-phenylalanyl chloromethyl ketone : The N-tosyl derivative of L-phenylalanyl chloromethyl ketone. Tosylphenylalanyl Chloromethyl Ketone: An inhibitor of Serine Endopeptidases. Acts as alkylating agent and is known to interfere with the translation process. | alpha-chloroketone; sulfonamide | alkylating agent; serine proteinase inhibitor |
| pentostatin | pentostatin : A member of the class of coformycins that is coformycin in which the hydroxy group at position 2' is replaced with a hydrogen. It is a drug used for the treatment of hairy cell leukaemia. Pentostatin: A potent inhibitor of ADENOSINE DEAMINASE. The drug induces APOPTOSIS of LYMPHOCYTES, and is used in the treatment of many lymphoproliferative malignancies, particularly HAIRY CELL LEUKEMIA. It is also synergistic with some other antineoplastic agents and has immunosuppressive activity. | coformycins | antimetabolite; antineoplastic agent; Aspergillus metabolite; bacterial metabolite; EC 3.5.4.4 (adenosine deaminase) inhibitor |
| miglitol | piperidines | ||
| 2-(2-phenylethyl)chromone | 2-(2-phenylethyl)chromone : A member of the class of chromones that is chromone which is substituted by a 2-phenylethyl group at position 2. It is found in agarwood, a fragrant resinous heartwood obtained from certain trees in the genus Aquilaria. 2-(2-phenylethyl)chromone: from Aquilaria sinensis; structure given in first source | benzenes; chromones | plant metabolite |
| micheliolide | micheliolide: has antineoplastic activity; structure in first source | sesquiterpene lactone | |
| 11alpha,13-dihydrohelenalin | sesquiterpene lactone | ||
| bisabolol | Kamillosan: drug combination containing chamomile and bisabolol; used to treat dermatitis | sesquiterpenoid | |
| genipin | iridoid monoterpenoid | anti-inflammatory agent; antioxidant; apoptosis inhibitor; cross-linking reagent; hepatotoxic agent; uncoupling protein inhibitor | |
| ononin | 4'-methoxyisoflavones; 7-hydroxyisoflavones 7-O-beta-D-glucoside; monosaccharide derivative | plant metabolite | |
| alpha bitter acid | humulon: antibiotic from hops; structure | aromatic ketone; cyclic ketone; diketone; tertiary alpha-hydroxy ketone; triol | antibacterial drug; antioxidant; cyclooxygenase 2 inhibitor; metabolite |
| syringaresinol | (+)-syringaresinol : The (7alpha,7'alpha,8alpha,8'alpha)-stereoisomer of syringaresinol. | syringaresinol | antineoplastic agent |
| e 3040 | E 3040: a dual inhibitor of 5-lipoxygenase and thromboxane A2 synthetase; structure given in first source | benzothiazoles; organic hydroxy compound; pyridines; secondary amino compound | anti-inflammatory drug; EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor; uricosuric drug |
| n-formylmethionine leucyl-phenylalanine | N-formyl-L-methionyl-L-leucyl-L-phenylalanine : A tripeptide composed of L-Met, L-Leu and L-Phe in a linear sequence with a formyl group at the amino terminus. It acts as a potent inducer of leucocyte chemotaxis and macrophage activator as well as a ligand for the FPR receptor. N-Formylmethionine Leucyl-Phenylalanine: A formylated tripeptide originally isolated from bacterial filtrates that is positively chemotactic to polymorphonuclear leucocytes, and causes them to release lysosomal enzymes and become metabolically activated. | tripeptide | |
| phenylalanine arginine beta-naphthylamide | phenylalanine arginine beta-naphthylamide: a drug efflux pump inhibitor; structure in first source | peptide | |
| 2-(oxaloamino)benzoic acid | (oxaloamino)benzoic acid | ||
| tretinoin | all-trans-retinoic acid : A retinoic acid in which all four exocyclic double bonds have E- (trans-) geometry. retinoic acid : A retinoid consisting of 3,7-dimethylnona-2,4,6,8-tetraenoic acid substituted at position 9 by a 2,6,6-trimethylcyclohex-1-en-1-yl group (geometry of the four exocyclic double bonds is not specified). Tretinoin: An important regulator of GENE EXPRESSION during growth and development, and in NEOPLASMS. Tretinoin, also known as retinoic acid and derived from maternal VITAMIN A, is essential for normal GROWTH; and EMBRYONIC DEVELOPMENT. An excess of tretinoin can be teratogenic. It is used in the treatment of PSORIASIS; ACNE VULGARIS; and several other SKIN DISEASES. It has also been approved for use in promyelocytic leukemia (LEUKEMIA, PROMYELOCYTIC, ACUTE). | retinoic acid; vitamin A | anti-inflammatory agent; antineoplastic agent; antioxidant; AP-1 antagonist; human metabolite; keratolytic drug; retinoic acid receptor agonist; retinoid X receptor agonist; signalling molecule |
| resveratrol | trans-resveratrol : A resveratrol in which the double bond has E configuration. | resveratrol | antioxidant; phytoalexin; plant metabolite; quorum sensing inhibitor; radical scavenger |
| oleic acid | oleic acid : An octadec-9-enoic acid in which the double bond at C-9 has Z (cis) stereochemistry. Oleic Acid: An unsaturated fatty acid that is the most widely distributed and abundant fatty acid in nature. It is used commercially in the preparation of oleates and lotions, and as a pharmaceutical solvent. (Stedman, 26th ed) | octadec-9-enoic acid | antioxidant; Daphnia galeata metabolite; EC 3.1.1.1 (carboxylesterase) inhibitor; Escherichia coli metabolite; mouse metabolite; plant metabolite; solvent |
| eicosapentaenoic acid | all-cis-5,8,11,14,17-icosapentaenoic acid : An icosapentaenoic acid having five cis-double bonds at positions 5, 8, 11, 14 and 17. icosapentaenoic acid : Any straight-chain, C20 polyunsaturated fatty acid having five C=C double bonds. | icosapentaenoic acid; omega-3 fatty acid | anticholesteremic drug; antidepressant; antineoplastic agent; Daphnia galeata metabolite; fungal metabolite; micronutrient; mouse metabolite; nutraceutical |
| mycophenolic acid | mycophenolate : A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of mycophenolic acid. mycophenolic acid : A member of the class of 2-benzofurans that is 2-benzofuran-1(3H)-one which is substituted at positions 4, 5, 6, and 7 by methyl, methoxy, (2E)-5-carboxy-3-methylpent-2-en-1-yl, and hydroxy groups, respectively. It is an antibiotic produced by Penicillium brevi-compactum, P. stoloniferum, P. echinulatum and related species. An immunosuppressant, it is widely used (partiularly as its sodium salt and as the 2-(morpholin-4-yl)ethyl ester prodrug, mycophenolate mofetil) to prevent tissue rejection following organ transplants and for the treatment of certain autoimmune diseases. Mycophenolic Acid: Compound derived from Penicillium stoloniferum and related species. It blocks de novo biosynthesis of purine nucleotides by inhibition of the enzyme inosine monophosphate dehydrogenase (IMP DEHYDROGENASE). Mycophenolic acid exerts selective effects on the immune system in which it prevents the proliferation of T-CELLS, LYMPHOCYTES, and the formation of antibodies from B-CELLS. It may also inhibit recruitment of LEUKOCYTES to sites of INFLAMMATION. | 2-benzofurans; gamma-lactone; monocarboxylic acid; phenols | anticoronaviral agent; antimicrobial agent; antineoplastic agent; EC 1.1.1.205 (IMP dehydrogenase) inhibitor; environmental contaminant; immunosuppressive agent; mycotoxin; Penicillium metabolite; xenobiotic |
| gw 409544 | GW 409544: a PPARalpha agonist; structure in first source | monocarboxylic acid | |
| gw 6471 | GW 6471: a PPARalpha antagonist; structure in first source | ||
| 5,11-diethyl-5,6,11,12-tetrahydrochrysene-2,8-diol | (R,R)-5,11-diethyl-5,6,11,12-tetrahydro-2,8-chrysenediol : A carbotetracyclic compound that is 5,6,11,12-tetrahydrochrysene substituted by hydroxy groups at positions 2 and 8 and by ethyl groups at positions 5 and 11 (the 5R,11R-stereoisomer). It is an agonist of ER-alpha and antagonist of ER-beta receptors. 5,11-diethyl-5,6,11,12-tetrahydrochrysene-2,8-diol: estrogen receptor ligand; structure in first source | carbotetracyclic compound; polyphenol | estrogen receptor agonist; estrogen receptor antagonist; geroprotector; neuroprotective agent |
| pd 173955 | PD 173955: inhibits src family-selective tyrosine kinase; structure in first source | aryl sulfide; dichlorobenzene; methyl sulfide; pyridopyrimidine | tyrosine kinase inhibitor |
| drf 2725 | ragaglitazar: a phenoxazine analogue of phenyl propanoic acid; Ragaglitazar is a coligand of PPARalpha and PPARgamma | ||
| isofagomine | piperidines | ||
| obeticholic acid | obeticholic acid : A dihydroxy-5beta-cholanic acid that is chenodeoxycholic acid carrying an additional ethyl substituent at the 6alpha-position. A semi-synthetic bile acid which acts as a farnesoid X receptor agonist and is used for treatment of primary biliary cholangitis. obeticholic acid: A farnesoid X receptor agonist and anticholestatic agent that is used in the treatment of chronic liver diseases; structure in first source. | 3alpha-hydroxy steroid; 7alpha-hydroxy steroid; dihydroxy-5beta-cholanic acid | farnesoid X receptor agonist; hepatoprotective agent |
| gw 3965 | GW 3965: a liver X receptor ligand | diarylmethane | |
| t0901317 | T0901317: an LXRalpha and LXRbeta agonist | ||
| adenosine-5'-(n-ethylcarboxamide) | Adenosine-5'-(N-ethylcarboxamide): A stable adenosine A1 and A2 receptor agonist. Experimentally, it inhibits cAMP and cGMP phosphodiesterase activity. N-ethyl-5'-carboxamidoadenosine : A derivative of adenosine in which the 5'-hydroxymethyl group is replaced by an N-ethylcarboxamido group. | adenosines; monocarboxylic acid amide | adenosine A1 receptor agonist; adenosine A2A receptor agonist; antineoplastic agent; EC 3.1.4.* (phosphoric diester hydrolase) inhibitor; vasodilator agent |
| diethylstilbestrol | diethylstilbestrol : An olefinic compound that is trans-hex-3-ene in which the hydrogens at positions 3 and 4 have been replaced by p-hydroxyphenyl groups. Diethylstilbestrol: A synthetic nonsteroidal estrogen used in the treatment of menopausal and postmenopausal disorders. It was also used formerly as a growth promoter in animals. According to the Fourth Annual Report on Carcinogens (NTP 85-002, 1985), diethylstilbestrol has been listed as a known carcinogen. (Merck, 11th ed) | olefinic compound; polyphenol | antifungal agent; antineoplastic agent; autophagy inducer; calcium channel blocker; carcinogenic agent; EC 1.1.1.146 (11beta-hydroxysteroid dehydrogenase) inhibitor; EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor; endocrine disruptor; xenoestrogen |
| 7-n-butyl-6-(4'-hydroxyphenyl)-5h-pyrrolo(2,3b)pyrazine | |||
| 6-bromoindirubin-3'-oxime | 6-bromoindirubin-3'-oxime : A member of the class of biindoles that is indirubin substituted at position 6 by a bromo group and in which the keto group at position 3' has undergone condensation with hydroxylamine to form the corresponding oxime. 6-bromoindirubin-3'-oxime: structure in first source | ||
| purvalanol b | purvalanol B: protein kinase inhibitor; structure in first source | purvalanol | protein kinase inhibitor |
| alitretinoin | Alitretinoin: A retinoid that is used for the treatment of chronic hand ECZEMA unresponsive to topical CORTICOSTEROIDS. It is also used to treat cutaneous lesions associated with AIDS-related KAPOSI SARCOMA. | retinoic acid | antineoplastic agent; keratolytic drug; metabolite; retinoid X receptor agonist |
| roflumilast | aromatic ether; benzamides; chloropyridine; cyclopropanes; organofluorine compound | anti-asthmatic drug; phosphodiesterase IV inhibitor | |
| h 89 | (E)-N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide : A N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide in which the double bond adopts a trans-configuration. N-(2-(4-bromocinnamylamino)ethyl)-5-isoquinolinesulfonamide: structure given in first source N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide : A member of the class of isoquinolines that is the sulfonamide obtained by formal condensation of the sulfo group of isoquinoline-5-sulfonic acid with the primary amino group of N(1)-[3-(4-bromophenyl)prop-2-en-1-yl]ethane-1,2-diamine. It is a protein kinase A inhibitor. | N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide | |
| 12-deoxyphorbol 13-acetate | phorbol ester | metabolite | |
| purvalanol a | 6-((3-chloro)anilino)-2-(isopropyl-2-hydroxyethylamino)-9-isopropylpurine: purvalanol A is the (1R)-isomer; | purvalanol | |
| wr-142,490 | (+)-(11R,2'S)-erythro-mefloquine : An optically active form of [2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol having (+)-(11R,2'S)-erythro-configuration. An antimalarial agent, used in racemic form, which acts as a blood schizonticide; its mechanism of action is unknown. | [2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol | antimalarial |
| 1-deaza-2-chloro-n(6)-cyclopentyladenosine | 1-deaza-2-chloro-N(6)-cyclopentyladenosine: adenosine A(1) receptor agonist | ||
| ganoderic acid a | triterpenoid | ||
| 8-prenylnaringenin | 8-prenylnaringenin: a phytogenic antineoplastic agent; structure in first source sophoraflavanone B : A trihydroxyflavanone that is (S)-naringenin having a prenyl group at position 8. | (2S)-flavan-4-one; 4'-hydroxyflavanones; trihydroxyflavanone | plant metabolite; platelet aggregation inhibitor |
| 2'-c-methyladenosine | 2'-C-methyladenosine: antiviral | ||
| n-nonyl-1-deoxynojirimycin | N-nonyldeoxynojirimycin : A hydroxypiperidine that is deoxynojirimycin (duvoglustat) in which the amino hydrogen is replaced by a nonyl group. | hydroxypiperidine; tertiary amino compound | antiviral agent; EC 3.2.1.20 (alpha-glucosidase) inhibitor; EC 3.2.1.45 (glucosylceramidase) inhibitor |
| 3-chlorodibenzofuran | 3-chlorodibenzofuran: structure given in first source | ||
| boswellic acid | |||
| cinnamaldehyde | (E)-cinnamaldehyde : The E (trans) stereoisomer of cinnamaldehyde, the parent of the class of cinnamaldehydes. 3-phenylprop-2-enal : A member of the class of cinnamaldehydes that is prop-2-enal in which a hydrogen at position 3 has been replaced by a phenyl group. The configuration of the double bond is not specified; the name "cinnamaldehyde" is widely used to refer to the E (trans) isomer. | 3-phenylprop-2-enal; cinnamaldehydes | antifungal agent; EC 4.3.1.24 (phenylalanine ammonia-lyase) inhibitor; flavouring agent; hypoglycemic agent; plant metabolite; sensitiser; vasodilator agent |
| 2-hydroxycinnamic acid | 2-coumaric acid : A monohydroxycinnamic acid in which the hydroxy substituent is located at C-2 of the phenyl ring. trans-2-coumaric acid : The trans-isomer of 2-coumaric acid. | 2-coumaric acid; phenols | antioxidant; metabolite |
| epipinoresinol | epipinoresinol : An enantiomer of pinoresinol having (+)-(1R,3aR,4S,6aR)-configuration. | pinoresinol | marine metabolite; plant metabolite |
| chalcone | trans-chalcone : The trans-isomer of chalcone. | chalcone | EC 3.2.1.1 (alpha-amylase) inhibitor |
| piplartine | piplartine: Antineoplastic Agent, Phytogenic; alkaloid from Piper; structure in first source | cinnamamides; dicarboximide | |
| 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. | benzodioxoles; N-acylpiperidine; piperidine alkaloid; tertiary carboxamide | food component; human blood serum metabolite; NF-kappaB inhibitor; plant metabolite |
| isoliquiritigenin | chalcones | antineoplastic agent; biological pigment; EC 1.14.18.1 (tyrosinase) inhibitor; GABA modulator; geroprotector; metabolite; NMDA receptor antagonist | |
| propolin c | nymphaeol A : A tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy group at positions 5, 7, 3' and 4' and a geranyl group at position 6. Isolated from Macaranga tanarius and propolis collected in Okinawa, it exhibits radical scavenging activity. propolin C: a PAK1 inhibitor; from Taiwanese propolis; structure in first source | 4'-hydroxyflavanones; tetrahydroxyflavanone | metabolite; radical scavenger |
| xanthohumol | xanthohumol : A member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 4', a methoxy group at position 6' and a prenyl group at position 3'. Isolated from Humulus lupulus, it induces apoptosis in human malignant glioblastoma cells. xanthohumol: from hop plant, Humulus lupulus | aromatic ether; chalcones; polyphenol | anti-HIV-1 agent; antineoplastic agent; antiviral agent; apoptosis inducer; EC 2.3.1.20 (diacylglycerol O-acyltransferase) inhibitor; metabolite |
| 4'-methoxychalcone | 4'-methoxychalcone: RN given refers to compound with no isomeric designation | chalcones | |
| ricinoleic acid | ricinoleic acid : A (9Z)-12-hydroxyoctadec-9-enoic acid in which the 12-hydroxy group has R-configuration.. ricinoleic acid: RN given refers to (R-(Z))-isomer; structure in Merck Index, 9th ed, #8005 | (9Z)-12-hydroxyoctadec-9-enoic acid | |
| cannabidiol | cannabidiol : An cannabinoid that is cyclohexene which is substituted by a methyl group at position 1, a 2,6-dihydroxy-4-pentylphenyl group at position 3, and a prop-1-en-2-yl group at position 4. Cannabidiol: Compound isolated from Cannabis sativa extract. | olefinic compound; phytocannabinoid; resorcinols | antimicrobial agent; plant metabolite |
| gw9662 | 2-chloro-5-nitrobenzanilide: pretreatment of peroxisome proliferator activated receptors with GW9662 results in the irreversible loss of ligand binding | benzamides | |
| s 1033 | (trifluoromethyl)benzenes; imidazoles; pyridines; pyrimidines; secondary amino compound; secondary carboxamide | anticoronaviral agent; antineoplastic agent; tyrosine kinase inhibitor | |
| triiodothyronine, reverse | 3,3',5'-triiodothyronine; amino acid zwitterion | ||
| 1-(1-benzimidazolyl)-3-(1-cyclohex-3-enylmethoxy)-2-propanol | benzimidazoles | ||
| N-(3-dibenzofuranyl)-4-morpholinecarboxamide | dibenzofurans | ||
| Reactive blue 2 | anthraquinone | ||
| fludarabine | purine nucleoside | ||
| n(6)-cyclopentyladenosine | |||
| 3,3',4,5'-tetrahydroxystilbene | 3,3',4,5'-tetrahydroxystilbene: demethyl derivative of isorhapontigenin; structure in first source; a Syk kinase inhibitor; found in heartwood of FABACEAE; inhibitor of photosynthesis in spinach chloroplasts; may be inhibitor of plant growth; RN given refers to (E)-isomer piceatannol : A stilbenol that is trans-stilbene in which one of the phenyl groups is substituted by hydroxy groups at positions 3 and 4, while the other phenyl group is substituted by hydroxy groups at positions 3 and 5. | catechols; polyphenol; resorcinols; stilbenol | antineoplastic agent; apoptosis inducer; geroprotector; hypoglycemic agent; plant metabolite; protein kinase inhibitor; tyrosine kinase inhibitor |
| caffeic acid | trans-caffeic acid : The trans-isomer of caffeic acid. | caffeic acid | geroprotector; mouse metabolite |
| 1,6-anhydro-3,4-dideoxy-beta-d-glycero-hex-3-enopyran-2-ulose | 1,6-anhydro-3,4-dideoxyhex-3-enopyran-2-ulose: structure in first source | anhydrohexose; deoxyketohexose | |
| 2-methoxy-6-[[(1-methyl-2-benzimidazolyl)amino]methyl]phenol | methoxybenzenes; phenols | ||
| (4-Methyl-2-oxochromen-7-yl) furan-2-carboxylate | coumarins | anticoronaviral agent | |
| 4-(4-(4-chloro-phenyl)thiazol-2-ylamino)phenol | substituted aniline | ||
| N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-naphthalenecarboxamide | naphthalenecarboxamide | ||
| 2-furancarboxylic acid (2-acetyl-1-benzothiophen-3-yl) ester | carboxylic ester | ||
| 2-(2-phenylethylthio)-3-pyridinecarboxylic acid | aromatic carboxylic acid; pyridines | ||
| 4-(2-furanylmethyl)-3-(phenylmethyl)-1H-1,2,4-triazole-5-thione | benzenes | ||
| parthenolide, (1ar-(1ar*,4e,7as*,10as*,10br*))-isomer | germacranolide | ||
| curcumin | 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. Curcumin: A yellow-orange dye obtained from tumeric, the powdered root of CURCUMA longa. It is used in the preparation of curcuma paper and the detection of boron. Curcumin appears to possess a spectrum of pharmacological properties, due primarily to its inhibitory effects on metabolic enzymes. | aromatic ether; beta-diketone; diarylheptanoid; enone; polyphenol | anti-inflammatory agent; antifungal agent; antineoplastic agent; biological pigment; contraceptive drug; dye; EC 1.1.1.205 (IMP dehydrogenase) inhibitor; EC 1.1.1.21 (aldehyde reductase) inhibitor; EC 1.1.1.25 (shikimate dehydrogenase) inhibitor; EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor; EC 1.8.1.9 (thioredoxin reductase) inhibitor; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor; EC 3.5.1.98 (histone deacetylase) inhibitor; flavouring agent; food colouring; geroprotector; hepatoprotective agent; immunomodulator; iron chelator; ligand; lipoxygenase inhibitor; metabolite; neuroprotective agent; nutraceutical; radical scavenger |
| (4-Methoxyphenyl)-(2-methylsulfanyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methanone | benzodioxine | anticoronaviral agent | |
| 6-fluoro-2-phenyl-1,2-benzothiazol-3-one | benzothiazoles | ||
| 6-fluoro-2-(2-methylphenyl)-1,2-benzothiazol-3-one | benzothiazoles | ||
| sulindac | sulindac : A monocarboxylic acid that is 1-benzylidene-1H-indene which is substituted at positions 2, 3, and 5 by methyl, carboxymethyl, and fluorine respectively, and in which the phenyl group of the benzylidene moiety is substituted at the para position by a methylsulfinyl group. It is a prodrug for the corresponding sulfide, a non-steroidal anti-inflammatory drug, used particularly in the treatment of acute and chronic inflammatory conditions. Sulindac: A sulfinylindene derivative prodrug whose sulfinyl moiety is converted in vivo to an active NSAID analgesic. Specifically, the prodrug is converted by liver enzymes to a sulfide which is excreted in the bile and then reabsorbed from the intestine. This helps to maintain constant blood levels with reduced gastrointestinal side effects. | monocarboxylic acid; organofluorine compound; sulfoxide | analgesic; antineoplastic agent; antipyretic; apoptosis inducer; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug; prodrug; tocolytic agent |
| capsaicin | ALGRX-4975: an injectable capsaicin (TRPV1 receptor agonist) formulation for longlasting pain relief capsaicinoid : A family of aromatic fatty amides produced as secondary metabolites by chilli peppers. | capsaicinoid | non-narcotic analgesic; TRPV1 agonist; voltage-gated sodium channel blocker |
| 3-((3-trifluoromethyl)phenyl)-5-((3-carboxyphenyl)methylene)-2-thioxo-4-thiazolidinone | 3-((3-trifluoromethyl)phenyl)-5-((3-carboxyphenyl)methylene)-2-thioxo-4-thiazolidinone: a cystic fibrosis transmembrane conductance regulator inhibitor; structure in first source | ||
| chlorogenic acid | caffeoylquinic acid: Antiviral Agent; structure in first source chlorogenate : A monocarboxylic acid anion that is the conjugate base of chlorogenic acid; major species at pH 7.3. | cinnamate ester; tannin | food component; plant metabolite |
| xl147 | aromatic amine; benzothiadiazole; quinoxaline derivative; sulfonamide | antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor | |
| 3-(3-fluoro-4-methoxyphenyl)-5-phenyl-7-furo[3,2-g][1]benzopyranone | diarylheptanoid | ||
| 2-[[4-(4-chloroanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol | dialkylarylamine; tertiary amino compound | ||
| 4-(benzenesulfonamido)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide | sulfonamide | ||
| n(6)-(1-iminoethyl)lysine | N(6)-acetimidoyl-L-lysine : An L-lysine derivative that is L-lysine in which one of the hydrogens attached to N(6) is substituted by an acetimidoyl group | L-lysine derivative; non-proteinogenic L-alpha-amino acid | |
| tamoxifen citrate | citrate salt | angiogenesis inhibitor; anticoronaviral agent | |
| tamoxifen | stilbenoid; tertiary amino compound | angiogenesis inhibitor; antineoplastic agent; bone density conservation agent; EC 1.2.3.1 (aldehyde oxidase) inhibitor; EC 2.7.11.13 (protein kinase C) inhibitor; estrogen antagonist; estrogen receptor antagonist; estrogen receptor modulator | |
| tocopherylquinone | tocopherylquinone: RN refers to (3R-(3R*,7R*,11R*))-isomer; structure | ||
| t 0070907 | T 0070907: a PPARgamma antagonist; structure in first source | carbonyl compound; organohalogen compound | |
| stattic | 1-benzothiophenes; C-nitro compound; sulfone | antineoplastic agent; radiosensitizing agent; STAT3 inhibitor | |
| 3-chloro-1-(4-methoxyphenyl)-4-(3-methyl-1-piperidinyl)pyrrole-2,5-dione | maleimides | ||
| gsk 3787 | |||
| 5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxy-2-oxolanecarboxamide | purine nucleoside | ||
| 4-oxido-3-(4-phenoxyphenyl)-4a,5,6,7,8,8a-hexahydroquinoxalin-1-ium 1-oxide | aromatic ether | ||
| 5-chloro-7-[3-pyridinyl-(2-pyridinylamino)methyl]-8-quinolinol | organochlorine compound; quinolines | ||
| telaprevir | cyclopentapyrrole; cyclopropanes; oligopeptide; pyrazines | antiviral drug; hepatitis C protease inhibitor; peptidomimetic | |
| bms 387032 | N-(5-(((5-(1,1-dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide: a CDK2 inhibitor with antineoplastic activity; structure in first source N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)piperidine-4-carboxamide : A secondary carboxamide resulting from the formal condensation of the carboxy group of piperidine-4-carboxylic acid with the amino group of 5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-amine. It is an ATP-competitive inhibitor of CDK2, CDK7 and CDK9 kinases and exhibits anti-cancer properties. | 1,3-oxazoles; 1,3-thiazoles; organic sulfide; piperidinecarboxamide; secondary carboxamide | angiogenesis inhibitor; antineoplastic agent; apoptosis inducer; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor |
| azoxystrobin | azoxystrobin : An aryloxypyrimidine having a 4,6-diphenoxypyrimidine skeleton in which one of the phenyl rings is cyano-substituted at C-2 and the other carries a 2-methoxy-1-(methoxycarbonyl)vinyl substituent, also at C-2. An inhibitor of mitochondrial respiration by blocking electron transfer between cytochromes b and c1, it is used widely as a fungicide in agriculture. azoxystrobin: a methoxyacrylate analog; a strobilurin fungicide; structure given in first source | aryloxypyrimidine; enoate ester; enol ether; methoxyacrylate strobilurin antifungal agent; methyl ester; nitrile | antifungal agrochemical; environmental contaminant; mitochondrial cytochrome-bc1 complex inhibitor; quinone outside inhibitor; xenobiotic |
| sf 2370 | K-252a : A organic heterooctacyclic compound that is a potent inhibitor of protein kinase C and is isolated from Nocardiopsis sp K-252a SF 2370: indolocarbazole isolated from Actinomadura sp. SF-2370; structure given in first source | bridged compound; gamma-lactam; methyl ester; organic heterooctacyclic compound | antimicrobial agent; bacterial metabolite; EC 2.7.11.13 (protein kinase C) inhibitor; tropomyosin-related kinase B receptor antagonist |
| 2-chloro-n(6)-(3-iodobenzyl)adenosine-5'-n-methyluronamide | 2-chloro-N(6)-(3-iodobenzyl)adenosine-5'-N-methyluronamide: structure given in first source | ||
| tandutinib | aromatic ether; N-arylpiperazine; N-carbamoylpiperazine; phenylureas; piperidines; quinazolines; tertiary amino compound | antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor | |
| vx-745 | aryl sulfide; dichlorobenzene; difluorobenzene; pyrimidopyridazine | anti-inflammatory drug; apoptosis inducer; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor | |
| adenosine-5'-(N-propyl)carboxamide | adenosine-5'-(N-propyl)carboxamide : A monocarboxylic acid amide that is the propyl amide of adenosine 5'-carboxylic acid. | adenosines; monocarboxylic acid amide | |
| rivoglitazone | rivoglitazone: structure in first source | ||
| dasatinib | 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). N-(2-chloro-6-methylphenyl)-2-((6-(4-(2-hydroxyethyl)piperazin-1-yl)-2-methylpyrimidin-4-yl)amino)-1,3-thiazole-5-carboxamide: a dasatinib prodrug; structure in first source | 1,3-thiazoles; aminopyrimidine; monocarboxylic acid amide; N-(2-hydroxyethyl)piperazine; N-arylpiperazine; organochlorine compound; secondary amino compound; tertiary amino compound | anticoronaviral agent; antineoplastic agent; tyrosine kinase inhibitor |
| ha 1100 | HA 1100: intracellular calcium antagonist | ||
| 7-epi-hydroxystaurosporine | |||
| atractylon | atractylon: from Atractylodes rhizomes; has antihepatotoxic activity; structure given in first source | sesquiterpenoid | |
| zd 6474 | CH 331: structure in first source | aromatic ether; organobromine compound; organofluorine compound; piperidines; quinazolines; secondary amine | antineoplastic agent; tyrosine kinase inhibitor |
| 2-(4-(2-carboxyethyl)phenethylamino)-5'-n-ethylcarboxamidoadenosine | 2-(4-(2-carboxyethyl)phenethylamino)-5'-N-ethylcarboxamidoadenosine: A2 adenosine receptor agonist; structure given in first source CGS-21680 : A derivative of adenosine in which the 5'-hydroxymethyl group is replaced by N-ethylcarboxamido and the hydrogen at position 2 on the adenine is replaced by a 4-(2-carboxyethyl)phenethylamino group. | adenosines; dicarboxylic acid monoamide; monocarboxylic acid | adenosine A2A receptor agonist; anti-inflammatory agent |
| via 2291 | atreleuton: structure given in first source | ||
| 2-[[4-(3-methylanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol | dialkylarylamine; tertiary amino compound | ||
| 24,25-epoxycholesterol | 24,25-epoxycholesterol: Rn given refers to (3alpha,5beta)-isomer; structure given in first source 24(S),25-epoxycholesterol : A 3beta-hydroxy-Delta(5)-steroid that is desmosterol in which the double bond at position 24-25 has been oxidised to the corresponding epoxide (the 24S diastereoisomer). It is an oxysterol agonist of the liver X receptor. | 3beta-hydroxy-Delta(5)-steroid; cholestanoid; epoxy steroid | liver X receptor agonist |
| gw 7647 | GW 7647 : A monocarboxylic acid that is 2-(phenylsulfanyl)isobutyric acid in which the phenyl group is substituted at the para- position by a 3-aza-7-cyclohexylhept-1-yl group in which the nitrogen is acylated by a (cyclohexylamino)carbonyl group. GW 7647: a PPAR-alpha agonist; structure in first source | aryl sulfide; monocarboxylic acid; ureas | PPARalpha agonist |
| sodium dodecyl sulfate | sodium dodecyl sulfate : An organic sodium salt that is the sodium salt of dodecyl hydrogen sulfate. Sodium Dodecyl Sulfate: An anionic surfactant, usually a mixture of sodium alkyl sulfates, mainly the lauryl; lowers surface tension of aqueous solutions; used as fat emulsifier, wetting agent, detergent in cosmetics, pharmaceuticals and toothpastes; also as research tool in protein biochemistry. | organic sodium salt | detergent; protein denaturant |
| 5-chloro-7-[1-piperidinyl(2-pyridinyl)methyl]-8-quinolinol | organochlorine compound; quinolines | ||
| Angolensin | ketone | ||
| l 663536 | 3-[3-(tert-butylsulfanyl)-1-(4-chlorobenzyl)-5-(propan-2-yl)-1H-indol-2-yl]-2,2-dimethylpropanoic acid : A member of the class of indoles that is 1H-indole substituted by a isopropyl group at position 5, a tert-butylsulfanediyl group at position 3, a 4-chlorobenzyl group at position 1 and a 2-carboxy-2-methylpropyl group at position 2. It acts as an inhibitor of arachidonate 5-lipoxygenase. MK-886: orally active leukotriene biosynthesis inhibitor | aryl sulfide; indoles; monocarboxylic acid; monochlorobenzenes | antineoplastic agent; EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor; leukotriene antagonist |
| illudalic acid | illudalic acid: isolated from Clitocybe illudens; structure in first source | ||
| mrs 1523 | 2,3-diethyl-4,5-dipropyl-6-phenylpyridine-3-thiocarboxylate-5-carboxylate: adenosine A3 receptor antagonist | ||
| 1-phenyl-2-[[4-(trifluoromethyl)phenyl]methylthio]imidazole | imidazoles | ||
| 2-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-oxo-5-isoquinolinyl]oxy]propanoic acid ethyl ester | isoquinolines | ||
| 4-benzyl-2-methyl-1,2,4-thiadiazolidine-3,5-dione | 4-benzyl-2-methyl-1,2,4-thiadiazolidine-3,5-dione: a GSK3beta inhibitor TDZD-8 : A member of the class of thiadiazolidines that is 1,2,4-thiadiazolidine-3,5-dione which is substituted by a methyl group at position 2 and by a benzyl group at position 4. It is a non-ATP competitive inhibitor of glycogen synthase kinase 3beta (GSK3beta). An experimental compound which was being developed for the potential treatment of Alzheimer's disease. | benzenes; thiadiazolidine | anti-inflammatory agent; antineoplastic agent; apoptosis inducer; EC 2.7.11.26 (tau-protein kinase) inhibitor; neuroprotective agent |
| hydroxypioglitazone | hydroxypioglitazone : A member of the class of thiazolidenediones that is the hydroxy derivative of pioglitazone. leriglitazone: PPAR gamma agonist | aromatic ether; pyridines; thiazolidinediones | human xenobiotic metabolite |
| 3-hydroxy-2-methyl-4h-pyran-4-thione | 3-hydroxy-2-methyl-4H-pyran-4-thione: inhibits Bla2 beta-lactamase; structure in first source | ||
| stx-0119 | STX-0119: antineoplastic; structure in first source | ||
| jhw 015 | indolecarboxamide | ||
| pd 407824 | |||
| 4-(5-benzo(1,3)dioxol-5-yl-4-pyridin-2-yl-1h-imidazol-2-yl)benzamide | 4-(5-benzo(1,3)dioxol-5-yl-4-pyridin-2-yl-1H-imidazol-2-yl)benzamide: a TGF-beta type I receptor kinase activity inhibitor | benzamides; benzodioxoles; imidazoles; pyridines | EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor |
| 2-bromo-6-[1,4-dioxa-8-azaspiro[4.5]decan-8-yl(oxo)methyl]-11-pyrido[2,1-b]quinazolinone | pyridopyrimidine | ||
| tolcapone | tolcapone : Benzophenone substituted on one of the phenyl rings at C-3 and C-4 by hydroxy groups and at C-5 by a nitro group, and on the other phenyl ring by a methyl group at C-4. It is an inhibitor of catechol O-methyltransferase. Tolcapone: A benzophenone and nitrophenol compound that acts as an inhibitor of CATECHOL O-METHYLTRANSFERASE, an enzyme involved in the metabolism of DOPAMINE and LEVODOPA. It is used in the treatment of PARKINSON DISEASE in patients for whom levodopa is ineffective or contraindicated. | 2-nitrophenols; benzophenones; catechols | antiparkinson drug; EC 2.1.1.6 (catechol O-methyltransferase) inhibitor |
| N-(1-benzylpiperidin-4-yl)-2-(pyridin-3-yl)quinazolin-4-amine | N-(1-benzylpiperidin-4-yl)-2-(pyridin-3-yl)quinazolin-4-amine : A member of the class of quinazolines that is quinazoline which is substituted by a pyridin-3-yl group and a (1-benzylpiperidin-4-yl)nitrilo group at positions 2 and 4, respectively. | aromatic amine; piperidines; pyridines; quinazolines; secondary amino compound; tertiary amino compound | |
| N,N-dimethyl-3-(3-oxo-1,2-benzothiazol-2-yl)benzenesulfonamide | sulfonamide | ||
| N-[4-methyl-2-(4-morpholinyl)-6-quinolinyl]cyclohexanecarboxamide | aminoquinoline | ||
| imd 0354 | N-(3,5-bis(trifluoromethyl)phenyl)-5-chloro-2-hydroxybenzamide: a cardioprotective agent that inhibits IkappaB kinase beta (IKKbeta); structure in first source | benzamides | |
| quercetin | 7-hydroxyflavonol; pentahydroxyflavone | antibacterial agent; antineoplastic agent; antioxidant; Aurora kinase inhibitor; chelator; EC 1.10.99.2 [ribosyldihydronicotinamide dehydrogenase (quinone)] inhibitor; geroprotector; phytoestrogen; plant metabolite; protein kinase inhibitor; radical scavenger | |
| dinoprostone | prostaglandin E2 : Prostaglandin F2alpha in which the hydroxy group at position 9 has been oxidised to the corresponding ketone. Prostaglandin E2 is the most common and most biologically potent of mammalian prostaglandins. | prostaglandins E | human metabolite; mouse metabolite; oxytocic |
| dinoprost | Dinoprost: A naturally occurring prostaglandin that has oxytocic, luteolytic, and abortifacient activities. Due to its vasocontractile properties, the compound has a variety of other biological actions. prostaglandin F2alpha : A prostaglandins Falpha that is prosta-5,13-dien-1-oic acid substituted by hydroxy groups at positions 9, 11 and 15. It is a naturally occurring prostaglandin used to induce labor. | monocarboxylic acid; prostaglandins Falpha | human metabolite; mouse metabolite |
| formononetin | 4'-methoxyisoflavones; 7-hydroxyisoflavones | phytoestrogen; plant metabolite | |
| leukotriene a4 | leukotriene A4 : A leukotriene that is the (5S,6S)-epoxy derivative of (7E,9E,11Z,14Z)-icosa-7,9,11,14-tetraenoic acid. Leukotriene A4: (2S-(2 alpha,3 beta(1E,3E,5Z,8Z)))-3-(1,3,5,8-Tetradecatetraenyl)oxiranebutanoic acid. An unstable allylic epoxide, formed from the immediate precursor 5-HPETE via the stereospecific removal of a proton at C-10 and dehydration. Its biological actions are determined primarily by its metabolites, i.e., LEUKOTRIENE B4 and cysteinyl-leukotrienes. Alternatively, leukotriene A4 is converted into LEUKOTRIENE C4 by glutathione-S-transferase or into 5,6-di-HETE by the epoxide-hydrolase. (From Dictionary of Prostaglandins and Related Compounds, 1990) | epoxy fatty acid; leukotriene; long-chain fatty acid; oxylipin; polyunsaturated fatty acid | human metabolite; mouse metabolite; plant metabolite |
| 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. | trihydroxyflavone | antineoplastic agent; metabolite |
| luteolin | 3'-hydroxyflavonoid; tetrahydroxyflavone | angiogenesis inhibitor; anti-inflammatory agent; antineoplastic agent; apoptosis inducer; c-Jun N-terminal kinase inhibitor; EC 2.3.1.85 (fatty acid synthase) inhibitor; immunomodulator; nephroprotective agent; plant metabolite; radical scavenger; vascular endothelial growth factor receptor antagonist | |
| linoleic acid | linoleic acid : An octadecadienoic acid in which the two double bonds are at positions 9 and 12 and have Z (cis) stereochemistry. Linoleic Acid: A doubly unsaturated fatty acid, occurring widely in plant glycosides. It is an essential fatty acid in mammalian nutrition and is used in the biosynthesis of prostaglandins and cell membranes. (From Stedman, 26th ed) | octadecadienoic acid; omega-6 fatty acid | algal metabolite; Daphnia galeata metabolite; plant metabolite |
| scopoletin | 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. | hydroxycoumarin | antineoplastic agent; hyaluronic acid synthesis inhibitor |
| luteolin-7-glucoside | 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. luteolin-7-glucoside: has both antiasthmatic and antineoplastic activities; has 3C protease inhibitory activity; isolated from Ligustrum lucidum | beta-D-glucoside; glycosyloxyflavone; monosaccharide derivative; trihydroxyflavone | antioxidant; plant metabolite |
| 15-keto-5,8,11,13-eicosatetraenoic acid | 15-keto-5,8,11,13-eicosatetraenoic acid: RN given refers to (E,Z,Z,Z)-isomer; RN for cpd without isomeric designation not available 3/88 15-oxo-ETE : An oxoicosatetraenoic acid having (5Z,8Z,11Z,13E) double bond stereochemistry, and an oxo group in position 15. | oxoicosatetraenoic acid | human metabolite |
| 5-hydroxy-6,8,11,14-eicosatetraenoic acid | 5-HETE : A HETE having a 5-hydroxy group and (6E)-, (8Z)-, (11Z)- and (14Z)-double bonds. 5(S)-HETE : A HETE having a (5S)-hydroxy group and (6E)-, (8Z)-, (11Z)- and (14Z)-double bonds. | HETE | human metabolite; mouse metabolite |
| bryostatin 1 | acetate ester; bryostatins; cyclic hemiketal; enoate ester; methyl ester; organic heterotetracyclic compound; secondary alcohol | alpha-secretase activator; anti-HIV-1 agent; antineoplastic agent; marine metabolite; protein kinase C agonist | |
| kaempferol | 7-hydroxyflavonol; flavonols; tetrahydroxyflavone | antibacterial agent; geroprotector; human blood serum metabolite; human urinary metabolite; human xenobiotic metabolite; plant metabolite | |
| lipoxin a4 | lipoxin A4 : A C20 hydroxy fatty acid having (5S)-, (6R)- and (15S)-hydroxy groups as well as (7E)- (9E)-, (11Z)- and (13E)-double bonds. lipoxin A4: an antifibrolytic agent; structure given in first source; a role in ASPIRIN antiinflammatory activity | hydroxy polyunsaturated fatty acid; lipoxin; long-chain fatty acid | human metabolite; metabolite |
| alpha-linolenic acid | linolenate : A polyunsaturated fatty acid anion obtained by deprotonation of the carboxy group of either alpha- or gamma-linolenic acid. linolenic acid : A two-membered subclass of octadecatrienoic acid comprising the (9Z,12Z,15Z)- and (6Z,9Z,12Z)-isomers. Linolenic acids are nutrients essential to the formation of prostaglandins and are also used in making paints and synthetic resins. | linolenic acid; omega-3 fatty acid | micronutrient; mouse metabolite; nutraceutical |
| harmine | harmine : A harmala alkaloid in which the harman skeleton is methoxy-substituted at C-7. Harmine: Alkaloid isolated from seeds of PEGANUM HARMALA; ZYGOPHYLLACEAE. It is identical to banisterine, or telepathine, from Banisteria caapi and is one of the active ingredients of hallucinogenic drinks made in the western Amazon region from related plants. It has no therapeutic use, but (as banisterine) was hailed as a cure for postencephalitic PARKINSON DISEASE in the 1920's. | harmala alkaloid | anti-HIV agent; EC 1.4.3.4 (monoamine oxidase) inhibitor; metabolite |
| genistein | 7-hydroxyisoflavones | antineoplastic agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; geroprotector; human urinary metabolite; phytoestrogen; plant metabolite; tyrosine kinase inhibitor | |
| clavulanic acid | clavulanate : The conjugate base of clavulanic acid. clavulanic acid : Antibiotic isolated from Streptomyces clavuligerus. It acts as a suicide inhibitor of bacterial beta-lactamase enzymes. Clavulanic Acid: A beta-lactam antibiotic produced by the actinobacterium Streptomyces clavuligerus. It is a suicide inhibitor of bacterial beta-lactamase enzymes. Administered alone, it has only weak antibacterial activity against most organisms, but given in combination with other beta-lactam antibiotics it prevents antibiotic inactivation by microbial lactamase. | oxapenam | antibacterial drug; anxiolytic drug; bacterial metabolite; EC 3.5.2.6 (beta-lactamase) inhibitor |
| clothiapine | maleate salt | ||
| entacapone | 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. entacapone: structure given in first source | 2-nitrophenols; catechols; monocarboxylic acid amide; nitrile | antidyskinesia agent; antiparkinson drug; central nervous system drug; EC 2.1.1.6 (catechol O-methyltransferase) inhibitor |
| butein | chalcones; polyphenol | antineoplastic agent; antioxidant; EC 1.1.1.21 (aldehyde reductase) inhibitor; geroprotector; hypoglycemic agent; plant metabolite; radiosensitizing agent; tyrosine kinase inhibitor | |
| sulfuretin | sulfuretin: the chalcone C ring closes into a 5 instead of the more typical 6 membered ring leaving a phenyl methane at the 2 position instead of the typical phenyl | 1-benzofurans | |
| eupatoriopicrine | germacranolide | ||
| molephantinin | molephantinin: germacranolide from Elephantopus mollis; RN given refers to (3aR-(3aR*,4S*(E),6E,9Z,11S*,11aS*))-isomer; structure in first source | germacranolide | |
| amentoflavone | biflavonoid; hydroxyflavone; ring assembly | angiogenesis inhibitor; antiviral agent; cathepsin B inhibitor; P450 inhibitor; plant metabolite | |
| baicalein | 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 | |
| galangin | 5,7-dihydroxyflavonol: antimicrobial from the twigs of Populus nigra x Populus deltoides; structure in first source galangin : A 7-hydroxyflavonol with additional hydroxy groups at positions 3 and 5 respectively; a growth inhibitor of breast tumor cells. | 7-hydroxyflavonol; trihydroxyflavone | antimicrobial agent; EC 3.1.1.3 (triacylglycerol lipase) inhibitor; plant metabolite |
| gartanin | gartanin : A member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 5 and 8 and prenyl groups at positions 2 and 4. | polyphenol; xanthones | antineoplastic agent; plant metabolite |
| mangostin | 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. mangostin: xanthone from rind of Garcinia mangostana Linn. fruit | aromatic ether; phenols; xanthones | antimicrobial agent; antineoplastic agent; antioxidant; plant metabolite |
| morusin | morusin : An extended flavonoid that is flavone substituted by hydroxy groups at positions 5, 2' and 4', a prenyl group at position 3 and a 2,2-dimethyl pyran group across positions 7 and 8. morusin: from Morus root bark; structure given in first source | extended flavonoid; trihydroxyflavone | antineoplastic agent; plant metabolite |
| robustaflavone | robustaflavone : A biflavonoid that is obtained by oxidative coupling of two molecules of apigenin resulting in a bond between positions C-3 of the hydroxyphenyl ring and C-6 of the chromene ring. Isolated from Thuja orientalis and Rhus succedanea it exhibits antioxidant, cytotoxic and anti-hepatitis B activity. robustaflavone: bis-apigenin coupled at 6 and 3' positions; a potential non-nucleoside anti-hepatitis B agent; | biflavonoid; hydroxyflavone; ring assembly | anti-HBV agent; antineoplastic agent; antioxidant; metabolite |
| trans-2,3',4,5'-tetrahydroxystilbene | trans-2,3',4,5'-tetrahydroxystilbene: hydroxystilbene oxyresveratrol | stilbenoid | |
| pterostilbene | diether; methoxybenzenes; stilbenol | anti-inflammatory agent; antineoplastic agent; antioxidant; apoptosis inducer; hypoglycemic agent; neuroprotective agent; neurotransmitter; plant metabolite; radical scavenger | |
| caffeic acid phenethyl ester | phenethyl caffeate : An alkyl caffeate ester in which 2-phenylethyl is the alkyl component. | alkyl caffeate ester | anti-inflammatory agent; antibacterial agent; antineoplastic agent; antioxidant; antiviral agent; immunomodulator; metabolite; neuroprotective agent |
| shogaol | shogaol: from ginger, ZINGIBER OFFICINALE; less mutagenic than GINGEROL; structure given in first source | enone; monomethoxybenzene; phenols | |
| psi-baptigenin | pseudobaptigenin : A member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone and in which the phenyl group at position 3 is replaced by a 1,3-benzodioxol-5-yl group. | 7-hydroxyisoflavones; benzodioxoles | antiprotozoal drug; plant metabolite |
| wedelolactone | wedelolactone : A member of the class of coumestans that is coumestan with hydroxy substituents as positions 1, 8 and 9 and a methoxy substituent at position 3. wedelolactone: antihepatotoxic coumestan from Eclipta prostrata and Wedelia calendulacea (both Asteraceae); structure given in first source | aromatic ether; coumestans; delta-lactone; polyphenol | antineoplastic agent; apoptosis inducer; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; hepatoprotective agent; metabolite |
| rottlerin | rottlerin : A chromenol that is 2,2-dimethyl-2H-chromene substituted by hydroxy groups at positions 5 and 7, a 3-acetyl-2,4,6-trihydroxy-5-methylbenzyl group at position 6 and a (1E)-3-oxo-1-phenylprop-1-en-3-yl group at position 8. A potassium channel opener, it is isolated from Mallotus philippensis. rottlerin: an angiogenesis inhibitor; an inhibitor of protein kinase Cdelta (PKCdelta) and calmodulin kinase III; RN refers to (E)-isomer; do not confuse this chalcone with an anthraquinone that is also called rottlerin (RN 481-72-1); | aromatic ketone; benzenetriol; chromenol; enone; methyl ketone | anti-allergic agent; antihypertensive agent; antineoplastic agent; apoptosis inducer; K-ATP channel agonist; metabolite |
| ellagic acid | catechols; cyclic ketone; lactone; organic heterotetracyclic compound; polyphenol | antioxidant; EC 1.14.18.1 (tyrosinase) inhibitor; EC 2.3.1.5 (arylamine N-acetyltransferase) inhibitor; EC 2.4.1.1 (glycogen phosphorylase) inhibitor; EC 2.5.1.18 (glutathione transferase) inhibitor; EC 2.7.1.127 (inositol-trisphosphate 3-kinase) inhibitor; EC 2.7.1.151 (inositol-polyphosphate multikinase) inhibitor; EC 2.7.4.6 (nucleoside-diphosphate kinase) inhibitor; EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor; EC 5.99.1.2 (DNA topoisomerase) inhibitor; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; food additive; fungal metabolite; geroprotector; plant metabolite; skin lightening agent | |
| 4-hydroxychalcone | 4-hydroxychalcone : A member of the class of chalcones that is trans-chalcone substituted by a hydroxy group at position 4. 4-hydroxychalcone: structure in first source | chalcones; phenols | antihypertensive agent; plant metabolite |
| 9-hydroxy-10,12-octadecadienoic acid | 9-HODE : A HODE that consists of (10E,12Z)-octadecadienoic acid with the hydroxy substituent located at position 9. 9-hydroxy-10,12-octadecadienoic acid: RN given refers to unspecified stereoisomer | HODE; octadecadienoic acid | human metabolite; metabolite; mouse metabolite; plant metabolite |
| n-oleoylethanolamine | N-oleoylethanolamine: ceramidase inhibitor oleoyl ethanolamide : An N-(long-chain-acyl)ethanolamine that is the ethanolamide of oleic acid. The monounsaturated analogue of the endocannabinoid anandamide. | endocannabinoid; N-(long-chain-acyl)ethanolamine; N-acylethanolamine 18:1 | EC 3.5.1.23 (ceramidase) inhibitor; geroprotector; PPARalpha agonist |
| camostat mesylate | methanesulfonate salt | anti-inflammatory agent; anticoronaviral agent; antifibrinolytic drug; antihypertensive agent; antineoplastic agent; antiviral agent; serine protease inhibitor | |
| isbogrel | |||
| sirolimus | sirolimus : A macrolide lactam isolated from Streptomyces hygroscopicus consisting of a 29-membered ring containing 4 trans double bonds, three of which are conjugated. It is an antibiotic, immunosupressive and antineoplastic agent. Sirolimus: A macrolide compound obtained from Streptomyces hygroscopicus that acts by selectively blocking the transcriptional activation of cytokines thereby inhibiting cytokine production. It is bioactive only when bound to IMMUNOPHILINS. Sirolimus is a potent immunosuppressant and possesses both antifungal and antineoplastic properties. | antibiotic antifungal drug; cyclic acetal; cyclic ketone; ether; macrolide lactam; organic heterotricyclic compound; secondary alcohol | antibacterial drug; anticoronaviral agent; antineoplastic agent; bacterial metabolite; geroprotector; immunosuppressive agent; mTOR inhibitor |
| topiramate | 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. 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. | cyclic ketal; ketohexose derivative; sulfamate ester | anticonvulsant; sodium channel blocker |
| 6,7,4'-trihydroxyisoflavone | 4',6,7-trihydroxyisoflavone : A hydroxyisoflavone that is daidzein bearing an additional hydroxy substituent at position 6. 6,7,4'-trihydroxyisoflavone: structure in first source | 7-hydroxyisoflavones | anti-inflammatory agent; antimutagen; EC 1.14.18.1 (tyrosinase) inhibitor; metabolite; PPARalpha agonist; PPARgamma agonist |
| ophiocordin | azepinostatin: isolated from Fusarium merismoides; structure in first source; RN assigned by CAS - 63590-19-2 (ophiocordin; azepinostatin is not the same as ophiocordin) | ||
| alvocidib | alvocidib : A synthetic dihydroxyflavone that is 5,7-dihydroxyflavone which is substituted by a 3-hydroxy-1-methylpiperidin-4-yl group at position 8 and by a chlorine at the 2' position (the (-)-3S,4R stereoisomer). A cyclin-dependent kinase 9 (CDK9) inhibitor, it has been studied for the treatment of acute myeloid leukaemia, arthritis and atherosclerotic plaque formation. alvocidib: structure given in first source | dihydroxyflavone; hydroxypiperidine; monochlorobenzenes; tertiary amino compound | antineoplastic agent; antirheumatic drug; apoptosis inducer; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor |
| N(2)-carbamimidoyl-N-{2-[4-(3-{4-[(5-carboxyfuran-2-yl)methoxy]-2,3-dichlorophenyl}-1-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-D-leucinamide | N(2)-carbamimidoyl-N-{2-[4-(3-{4-[(5-carboxyfuran-2-yl)methoxy]-2,3-dichlorophenyl}-1-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-D-leucinamide : A leucine derivative obtained by fpormal condensation of the secondary amino group of 5-({2,3-dichloro-4-[1-methyl-5-(piperidin-4-yl)-1H-pyrazol-3-yl]phenoxy}methyl)-2-furoic acid and the carboxy group of N-amidino-L-leucylglycine | D-leucine derivative; dichlorobenzene; furoic acid; glycine derivative; guanidines; pyrazolylpiperidine | |
| geldanamycin | 1,4-benzoquinones; ansamycin; carbamate ester; organic heterobicyclic compound | antimicrobial agent; antineoplastic agent; antiviral agent; cysteine protease inhibitor; Hsp90 inhibitor | |
| 4-(2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-1-propenyl)benzoic acid | 4-(2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-1-propenyl)benzoic acid: RN refers to (E)-isomer; structure given in first source arotinoid acid : A retinoid that consists of benzoic acid substituted at position 4 by a 2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl group. It is a synthetic retinoid that acts as a selective agonist for the retinoic acid receptors (RAR). | benzoic acids; naphthalenes; retinoid | antineoplastic agent; retinoic acid receptor agonist; teratogenic agent |
| mre 3008-f20 | MRE 3008-F20: InChIKey: CJRNHKSLHHWUAB-UHFFFAOYSA-N | ||
| butaprost | |||
| istradefylline | oxopurine | ||
| osip 339391 | UCS15A: from Streptomyces; structure in first source | ||
| cloprostenol | Cloprostenol: A synthetic prostaglandin F2alpha analog. The compound has luteolytic effects and is used for the synchronization of estrus in cattle. | prostanoid | |
| benzyloxycarbonyl-phe-ala-fluormethylketone | cathepsin B inhibitor : A cysteine protease inhibitor which inhibits cathepsin B (EC 3.4.22.1). | ||
| 15-deoxy-delta(12,14)-prostaglandin j2 | 15-deoxy-Delta(12,14)-prostaglandin J2 : A prostaglandin J derivative comprising prostaglandin J2 lacking the 15-hydroxy group and having C=C double bonds at the 12- and 14-positions. 15-deoxy-delta(12,14)-prostaglandin J2: 15-deoxy-PGJ2 is also available; check for double bonds (indicated by delta) at 12 and 14 positions | prostaglandins J | electrophilic reagent; insulin-sensitizing drug; metabolite |
| neurokinin a | Neurokinin A: A mammalian neuropeptide of 10 amino acids that belongs to the tachykinin family. It is similar in structure and action to SUBSTANCE P and NEUROKININ B with the ability to excite neurons, dilate blood vessels, and contract smooth muscles, such as those in the BRONCHI. | ||
| psb 1115 | oxopurine | ||
| 3-[6-[4-(trifluoromethoxy)anilino]-4-pyrimidinyl]benzamide | pyrimidines | ||
| n-(1-methyl-2-phenylethyl)adenosine, (s)-isomer | |||
| sb 258719 | |||
| sb 271046 | SB 271046: 5-HT(6) receptor antagonist; structure in first source | ||
| cannabigerol | cannabigerol : A member of the class of resorcinols that is resorcinol which is substituted by a (2E)-3,7-dimethylocta-2,6-dien-1-yl group at position 2 and by a pentyl group at position 5. It is a natural product found in Cannabis sativa and Helichrysum species. cannabigerol: RN given refers to (E)-isomer; structure given in first source | phytocannabinoid; resorcinols | anti-inflammatory agent; antibacterial agent; antioxidant; appetite enhancer; cannabinoid receptor agonist; neuroprotective agent; plant metabolite |
| calycosin-7-o-beta-d-glucopyranoside | calycosin-7-O-beta-D-glucoside : A glycosyloxyisoflavone that is calycosin substituted by a beta-D-glucopyranosyl residue at position at 7 via a glycosidic linkage. calycosin-7-O-beta-D-glucoside: from Radix Astragali | 4'-methoxyisoflavones; 7-hydroxyisoflavones 7-O-beta-D-glucoside; hydroxyisoflavone; monosaccharide derivative | |
| andrographolide | carbobicyclic compound; gamma-lactone; labdane diterpenoid; primary alcohol; secondary alcohol | anti-HIV agent; anti-inflammatory drug; antineoplastic agent; metabolite | |
| atractylenolide i | atractylenolide I: from Atractylodes macrocephala Koidz; structure in first source | ||
| 3',4',7-trihydroxyflavone | 3',4',7-trihydroxyflavone: from the Sudanese medicinal plant Albizia zygia; structure in first source | flavones | |
| 1-(4-(6-bromobenzo(1,3)dioxol-5-yl)-3a,4,5,9b-tetrahydro-3h-cyclopenta(c)quinolin-8-yl)ethanone | 1-(4-(6-bromobenzo(1,3)dioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta(c)quinolin-8-yl)ethanone: G-1 was able to induce both c-fos expression and proliferation in the ERalpha-negative/GPR30-positive SKBR3 breast cancer cells, the requirement for ERalpha expression in GPR30/EGFR signaling may depend on the specific cellular context of different tumor types | agonist | |
| fexaramine | fexaramine: structure in first source | biphenyls | |
| spd-304 | SPD-304: structure in first source | ||
| arcyriaflavin a | arcyriaflavin A: from marine ascidian, Eudistoma sp.; structure given in first source | indolocarbazole | |
| pd 161570 | PD 161570: structure in first source | ||
| bosutinib | 4-((2,4-dichloro-5-methoxyphenyl)amino)-6-methoxy-7-(3-(4-methyl-1-piperazinyl)propoxy)-3-quinolinecarbonitrile: a Src kinase inhibitor; structure in first source | aminoquinoline; aromatic ether; dichlorobenzene; N-methylpiperazine; nitrile; tertiary amino compound | antineoplastic agent; tyrosine kinase inhibitor |
| semaxinib | semaxanib : An oxindole that is 3-methyleneoxindole in which one of the hydrogens of the methylene group is replaced by a 3,5-dimethylpyrrol-2-yl group. | olefinic compound; oxindoles; pyrroles | angiogenesis modulating agent; antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; vascular endothelial growth factor receptor antagonist |
| orantinib | orantinib : An oxindole that is 3-methyleneoxindole in which one of the hydrogens of the methylene group is substituted by a 2-(2-carboxyethyl)-3,5-dimethylpyrrol-3-yl group. It is an ATP-competitive inhibitor of the tyrosine kinase activity of fibroblast growth factor receptor 1. orantinib: an antiangiogenic agent | ||
| su 11248 | monocarboxylic acid amide; pyrroles | angiogenesis inhibitor; antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; immunomodulator; neuroprotective agent; vascular endothelial growth factor receptor antagonist | |
| palbociclib | aminopyridine; aromatic ketone; cyclopentanes; piperidines; pyridopyrimidine; secondary amino compound; tertiary amino compound | antineoplastic agent; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor | |
| jnj-7706621 | sulfonamide | ||
| nifuroxazide | nifuroxazide: structure | benzoic acids | |
| sulindac sulfide | sulindac sulfide : An aryl sulfide that is a metabolite of sulindac. A non-steroidal anti-inflammatory drug, which also has anticancer activity. sulindac sulfide: sulfated analog of indomethacin & inhibitor of prostaglandin synthesis in vitro; RN given refers to cpd without isomeric designation; structure given in first source | aryl sulfide; monocarboxylic acid; organofluorine compound | antineoplastic agent; apoptosis inducer; non-steroidal anti-inflammatory drug |
| 8-(3-chlorostyryl)caffeine | 8-(3-chlorostyryl)caffeine : Caffeine substituted at its 8-position by an (E)-3-chlorostyryl group. 8-(3-chlorostyryl)caffeine: adenosine antagonist | monochlorobenzenes; trimethylxanthine | adenosine A2A receptor antagonist; EC 1.4.3.4 (monoamine oxidase) inhibitor |
| bay 11-7082 | (E)-3-tosylacrylonitrile : A nitrile that is acrylonitrile in which the hydrogen located beta,trans to the cyano group is replaced by a tosyl group. It is an inhibitor of cytokine-induced IkappaB-alpha phosphorylation in cells. | nitrile; sulfone | apoptosis inducer; EC 2.7.11.10 (IkappaB kinase) inhibitor; EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor; non-steroidal anti-inflammatory drug; platelet aggregation inhibitor |
| furanoheliangolide | furanoheliangolide: structure in first source | ||
| 2-amino-6-chloropurine | 6-chloroguanine : An organochlorine compound that is 7H-purin-2-amine substituted by a chloro group at position 6. 6-chloroguanine: an antimalarial that inhibits hypoxanthine-guanine-xanthine phosphoribosyltransferase; structure in first source | 2-aminopurines; organochlorine compound | |
| isoalloxazine | isoalloxazine: structure | benzo[g]pteridine-2,4-dione | |
| 4,3',5'-tri-o-methylpiceatannol | |||
| 3,4',5-trimethoxystilbene | 3,4',5-trimethoxystilbene: structure in first source | ||
| 4',7,8-trihydroxyisoflavone | 4',7,8-trihydroxyisoflavone: from Streptomyces sp OH-1049; structure given in first source | isoflavones | |
| adenosine 5'-diphosphate 2',3'-dialdehyde | |||
| ochnaflavone | ochnaflavone : A biflavonoid with an ether linkage between the B-rings of the apigenin and luteolin subunits. It has been isolated from several members of the Ochnaceae plant family. ochnaflavone: from Lonicera japonica; structure given in first source | aromatic ether; biflavonoid; hydroxyflavone | anti-inflammatory agent; antiatherogenic agent; antibacterial agent; EC 3.1.1.4 (phospholipase A2) inhibitor; leukotriene antagonist; plant metabolite |
| 2-tert-butyl-9-fluoro-3,6-dihydro-7h-benz(h)imidazo(4,5-f)isoquinoline-7-one | 2-tert-butyl-9-fluoro-1,6-dihydrobenzo[h]imidazo[4,5-f]isoquinolin-7-one : An organic heterotetracyclic compound that is 1,6-dihydrobenzo[h]imidazo[4,5-f]isoquinolin-7-one bearing additional tert-butyl and fluoro substituents at positions 2 and 9 respectively. 2-tert-butyl-9-fluoro-3,6-dihydro-7H-benz(h)imidazo(4,5-f)isoquinoline-7-one: a janus-activated kinase inhibitor | organic heterotetracyclic compound; organofluorine compound | EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor |
| vx680 | N-arylpiperazine | ||
| beta-Mangostin | xanthones | ||
| 9-Hydroxycalabaxanthone | xanthones | ||
| methylbenzethonium chloride | alkylbenzene | ||
| tg4-155 | TG4-155: an EP2 receptor antagonist; structure in first source | ||
| metochalcone | metochalcone: structure | ||
| eupomatenoid 6 | eupomatenoid 6: RN given for (E)-isomer; structure in first source rataniaphenol II : A member of the class of benzofurans that is 1-benzofuran substituted by a 4-hydroxyphenyl group at position 2, a methyl group at position 3 and a prop-1-en-1-yl group at position 5. It is a lignan derivative isolated from the roots of Krameria lappacea. | benzofurans; phenols | anti-inflammatory agent; cyclooxygenase 1 inhibitor; cyclooxygenase 2 inhibitor; NF-kappaB inhibitor; plant metabolite |
| flavokawain C | flavokawain C: antineoplastic from roots of Kava (Piper methysticum Forst); structure in first source | chalcones | |
| 2-((4-pyridyl)methyl)amino-n-(3-(trifluoromethyl)phenyl)benzamide | 2-((4-pyridyl)methyl)amino-N-(3-(trifluoromethyl)phenyl)benzamide: an antiangiogenic VEGF receptor kinase inhibitor with antineoplastic activity; structure in first source | ||
| psammaplin a | psammaplin A: isolated from marine sponges Poecillastra and Jaspis; structure in second source | ||
| cyc 116 | 4-methyl-5-(2-(4-morpholinophenylamino)pyrimidin-4-yl)thiazol-2-amine: an aurora kinase inhibitor; structure in first source | ||
| ciproxifan | aromatic ketone | ||
| al 3264 | AL 3264: structure given in first source | ||
| rehmannic acid | rehmannic acid: toxic principle, triterpene acid from Lantana camara; RN given refers to (22beta-(Z))-isomer; structure | ||
| piericidin a | piericidin A : A member of the class of monohydroxypyridines that acts as an irreversible mitochondrial Complex I inhibitor that strongly associates with ubiquinone binding sites in both mitochondrial and bacterial forms of NADH:ubiquinone oxidoreductase piericidin A: pyridine-substituted fatty alcohol antibiotic; minor descriptor (75-85); on-line & Index Medicus search ANTIBIOTICS (75-85); RN given refers to (S-(R*,R*-(all-E)))-isomer | aromatic ether; methylpyridines; monohydroxypyridine; secondary allylic alcohol | antimicrobial agent; bacterial metabolite; EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor; mitochondrial respiratory-chain inhibitor |
| 3-o-methylbutein | 3-O-methylbutein: RN given refers to (E)-isomer; structure given in first source | chalcones | |
| bwa 4c | |||
| kme 4 | KME 4: structure given in first source | ||
| 4-o-carboxymethylascochlorin | 4-O-carboxymethylascochlorin: RN given refers to (1R-(1alpha(2E,4E),2beta,6beta))-isomer | ||
| bw a1433 | BW A1433: adenosine receptor antagonist | ||
| fk 453 | FK 453: adenosine A1 receptor antagonist; structure given in first source; a new antihypertensive agent with diuretic action in isolated rabbit aorta; FR113452 is the S-(-) enantiomer of FK 453 | ||
| enofelast | |||
| pregna-4,17-diene-3,16-dione | pregna-4,17-diene-3,16-dione: steroid from guggulu extract; RN & N1 from C1 Form index; RN given refers to cpd without isomeric designation; structure in first source; antagonist of farnesoid X receptor | 3-hydroxy steroid | androgen |
| amorphastilbol | amorphastilbol: dual PPARalpha/gamma agonist from Amorpha species | ||
| goniothalamin | goniothalamin: has antineoplastic activity; structure given in first source | ||
| everolimus | cyclic acetal; cyclic ketone; ether; macrolide lactam; primary alcohol; secondary alcohol | anticoronaviral agent; antineoplastic agent; geroprotector; immunosuppressive agent; mTOR inhibitor | |
| ekb 569 | EKB 569: an EGF receptor kinase inhibitor | aminoquinoline; monocarboxylic acid amide; monochlorobenzenes; nitrile | protein kinase inhibitor |
| 13-oxo-9,11-octadecadienoic acid | 13-oxo-9Z,11E-ODE : An oxooctadecadienoic acid that consists of 9Z,11E-octadecadienoic acid bearing an additional 13-keto substituent. In addtion it has been found as a natural product found in Carthamus oxyacantha. | 13-oxo-9,11-octadecadienoic acid | metabolite; mouse metabolite |
| kf 17837 | |||
| pregna-4,17-diene-3,16-dione, (17z)-isomer | |||
| axitinib | aryl sulfide; benzamides; indazoles; pyridines | antineoplastic agent; tyrosine kinase inhibitor; vascular endothelial growth factor receptor antagonist | |
| hylin | |||
| tanespimycin | CP 127374: analog of herbimycin A | 1,4-benzoquinones; ansamycin; carbamate ester; organic heterobicyclic compound; secondary amino compound | antineoplastic agent; apoptosis inducer; Hsp90 inhibitor |
| gw 1929 | GW 1929: activates peroxisome proliferator-activated receptor-gamma; structure in first source | benzophenones | |
| a 419259 | |||
| gdp 366 | GDP 366: an antineoplastic agent; structure in first source | ||
| b 43 | RK-24466 : A member of the class of pyrrolopyrimidines that is 7H-pyrrolo[2,3-d]pyrimidine substituted by amino, 4-phenoxyphenyl, and cyclopentyl groups at positions 4, 5 and 7, respectively. It is a potent inhibitor of Lck that inhibits Lck (64-509) and LckCD isoforms (IC50 of less than 1 and 2 nM, respectively). | aromatic amine; aromatic ether; cyclopentanes; primary amino compound; pyrrolopyrimidine | EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor; geroprotector |
| l-165041 | 4-(3-(2-propyl-3-hydroxy-4-acetyl)phenoxy)propyloxyphenoxy acetic acid: a PPAR-delta agonist has regulatory effects on a variety of adipokines, and these effects might explain some of their metabolic function. | aromatic ketone | |
| mrs 1754 | oxopurine | ||
| sb 334867-a | 1-(2-methylbenzoxazol-6-yl)-3-(1,5)naphthyridin-4-yl urea: selective OX1 receptor antagonist | naphthyridine derivative | |
| N-(4-ethylphenyl)-3-(1-pyrrolyl)propanamide | anilide | ||
| cgp 53353 | 4,5-bis(4-fluoroanilino)phthalimide: structure in first source | phthalimides | |
| 3-nitrobenzaldehyde isonicotinoylhydrazone | 3-nitrobenzaldehyde isonicotinoylhydrazone: structure in first source | ||
| bms 740808 | 1-(3-aminobenzisoxazol-5'-yl)-3-trifluoromethyl-6-(2'-(3-hydroxy-N-pyrrolidinyl)methyl-(1,1')-biphen-4-yl)-1,4,5,6-tetrahydropyrazolo-(3,4-c)-pyridin-7-one: structure in first source | ||
| cv 1808 | 2-phenylaminoadenosine: has coronary & cardiohemodynamic effects | purine nucleoside | |
| temsirolimus | macrolide lactam | ||
| hexarelin | hexarelin: a synthetic growth hormone releasing peptide; structurally similar to GHRP-6, with the substitution of D-Trp with its 2-methyl derivative; more potent & stable and less toxic than GHRP-6 | ||
| pd 184352 | 2-(2-chloro-4-iodophenylamino)-N-cyclopropylmethoxy-3,4-difluorobenzamide: inhibits MAP kinase kinase; structure in first source | aminobenzoic acid | |
| pep005 | 3-ingenyl angelate: protein kinase C agonist and antineoplastic; structure in first source | ||
| on 01910 | N-[2-methoxy-5-({[2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine : A glycine derivative that is glycine in which one of the hydrogens of the amino group is substituted by a 2-methoxy-5-({[2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl group. ON 01910: a Plk1 inhibitor with antineoplastic activity; structure in first source rigosertib : An N-[2-methoxy-5-({[2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine in which the double bond has E-configuration. It is a non-ATP-competitive inhibitor of PLK1 with an IC50 of 9 nM and exhibits anti-cancer properties. | N-[2-methoxy-5-({[2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine | antineoplastic agent; apoptosis inducer; EC 2.7.11.21 (polo kinase) inhibitor; microtubule-destabilising agent |
| corosolic acid | triterpenoid | metabolite | |
| alpha-glutamyltryptophan | Trp-Glu : A dipeptide formed from L-tryptophan and L-glutamic acid residues. | dipeptide | metabolite |
| 5-Chloro-3-pyridinyl 2-furoate | carboxylic ester | anticoronaviral agent | |
| a 770041 | aromatic amide | ||
| 1-(3,4-dichlorophenyl)-3-(4-((1-ethyl-3-piperidyl)amino)-6-methyl-2-pyrimidinyl)guanidine | 1-(3,4-dichlorophenyl)-3-(4-((1-ethyl-3-piperidyl)amino)-6-methyl-2-pyrimidinyl)guanidine: structure | ||
| binodenoson | |||
| 6-(4-chlorophenyl)imidazo(2,1-b)(1,3)thiazole-5-carbaldehyde o-(3,4-dichlorobenzyl)oxime | 6-(4-chlorophenyl)imidazo(2,1-b)(1,3)thiazole-5-carbaldehyde O-(3,4-dichlorobenzyl)oxime: a constitutive androstane receptor agonist; structure in first source | ||
| gw 501516 | GW 501516 : An aromatic ether that is phenoxyacetic acid in which the phenyl group is substituted at position 2 by a methyl group and at position 4 by a (1,3-thiazol-5-ylmethyl)sulfanediyl group, and in which the 1,3-thiazolyl group is substituted at positions 2 and 4 by p-trifluoromethylphenyl and methyl groups, respectively. GW 501516: a selective PPARdelta agonist; structure in first source | 1,3-thiazoles; aromatic ether; aryl sulfide; monocarboxylic acid; organofluorine compound | carcinogenic agent; PPARbeta/delta agonist |
| sm 130686 | SM 130686: a growth hormone secretagogue; structure in first source | ||
| macimorelin | |||
| atl 146e | BMS-068645: structure in first source | ||
| av 412 | |||
| telatinib | |||
| edotecarin | |||
| tabimorelin | tabimorelin: a growth hormone secretagogue; structure in first source | ||
| y-39983 | Y-39983: SNJ-1656 is an ophthalmic solution of Y-39983; ROCK (rho kinase) inhibitor, promotes regeneration of crushed axons of retinal ganglion cells; structure in first source | pyrrolopyridine | |
| cp 547632 | 3-(4-bromo-2,6-difluorobenzyloxy)-5-(3-(4-pyrrolidin-1-ylbutyl)ureido)isothiazole-4-carboxylic acid amide: inhibits vascular endothelial growth factor receptor-2 tyrosine kinase; structure in first source | ||
| bms345541 | 4(2'-aminoethyl)amino-1,8-dimethylimidazo(1,2-a)quinoxaline: structure in first source | quinoxaline derivative | |
| 5'-amino-5'-deoxyadenosine | |||
| acanthoic acid | acanthoic acid: from root bark of Acanthopanax koreanum; structure given in first source | ||
| rwj 68354 | |||
| spc-839 | SPC-839: an inhibitor of activator protein 1; structure in first source | ||
| n-(5-adamantane-1-yl-methoxy-pentyl)deoxynojirimycin | |||
| sb 223245 | |||
| lenvatinib | lenvatinib : A member of the class of quinolines that is the carboxamide of 4-{3-chloro-4-[(cyclopropylcarbamoyl)amino]phenoxy}-7-methoxyquinoline-6-carboxylic acid. A multi-kinase inhibitor and orphan drug used (as its mesylate salt) for the treatment of various types of thyroid cancer that do not respond to radioiodine. | aromatic amide; aromatic ether; cyclopropanes; monocarboxylic acid amide; monochlorobenzenes; phenylureas; quinolines | antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; fibroblast growth factor receptor antagonist; orphan drug; vascular endothelial growth factor receptor antagonist |
| pd 0325901 | mirdametinib: has antineoplastic activity; appears to be a MEK inhibitor PD 0325901 : A hydroxamic acid ester that is benzhydroxamic acid (N-hydroxybenzamide) in which the hydroxamic acid group has been converted to the corresponding 2,3-dihydroxypropyl ester and in which the benzene ring has been substituted at position 2 by a (2-fluoro-4-iodophenyl)amino group and at positions 3 and 4 by fluorines (the R enantiomer). | difluorobenzene; hydroxamic acid ester; monofluorobenzenes; organoiodine compound; propane-1,2-diols; secondary amino compound | antineoplastic agent; EC 2.7.12.2 (mitogen-activated protein kinase kinase) inhibitor |
| tzd 18 | |||
| men 11558 | |||
| midostaurin | midostaurin : An organic heterooctacyclic compound that is the N-benzoyl derivative of staurosporine. | benzamides; gamma-lactam; indolocarbazole; organic heterooctacyclic compound | antineoplastic agent; EC 2.7.11.13 (protein kinase C) inhibitor |
| efatutazone | efatutazone: a high-affinity PPARgamma agonist with antineoplastic activity | ||
| uk-432097 | UK-432097: a highly potent and selective agonist and drug candidate for chronic obstructive pulmonary disease (COPD) treatment; structure in first source | ||
| nebicapone | nebicapone: structure in first source | ||
| n(6)-cyclohexyladenosine | N(6)-cyclohexyladenosine: structure given in first source; receptors, purinergic P1 agonist | ||
| lg 1506 | |||
| 11-keto-boswellic acid | |||
| px-866 | PX-866 : An organic heterotetracyclic compound that is obtained from wortmanin via aminolysis of its furan ring by diallyl amine. PX-866: inhibitor of phosphoinositide-3-kinase signaling with antitumor activity; structure in first source | acetate ester; delta-lactone; organic heterotetracyclic compound; tertiary amino compound | EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor |
| ym 26734 | YM 26734: inhibits group II phospholipase A2; structure given in first source | ||
| ogt2378 | sinbaglustat: an antineopl agent; structure in first source | ||
| st 1535 | |||
| nrx 194204 | IRX4204: retinoid X receptor (RXR) agonist; structure in first source | ||
| ripasudil | isoquinolines | ||
| cgp 53716 | CGP 53716: structure given in first source | ||
| gft505 | |||
| mk-0524 | MK-0524: a potent orally active human prostaglandin D(2) receptor 1 antagonist; structure in first source | indolyl carboxylic acid | |
| osi 930 | OSI 930: inhibits both receptor tyrosine kinase Kit and kinase insert domain receptor; structure in first source | aromatic amide | |
| 3-(2,4-dichlorobenzyl)-2-methyl-n-(pentylsulfonyl)-3 h-benzimidazole-5-carboxamide | 3-(2,4-dichlorobenzyl)-2-methyl-N-(pentylsulfonyl)-3 H-benzimidazole-5-carboxamide: a benzimidazole derivative | ||
| ki 20227 | |||
| gw 9578 | GW 9578: a peroxisome proliferator-activated receptor alpha agonist; structure in first source | ||
| gw 7845 | GW 7845: ligand of the peroxisome proliferator-activated receptor-gamma; structure in first source | ||
| scio-469 | SCIO-469: a small-molecule p38 mitogen-activated protein (MAP) kinase inhibitor for potential oral therapy for inflammatory disorders; in phase lib clinical trials for rheumatoid arthritis 4/2004 talmapimod : An indolecarboxamide obtained by formal condensation of the carboxy group of 6-chloro-3-[(dimethylamino)(oxo)acetyl]-1-methylindole-5-carboxylic acid with the secondary amino group of (2S,5R)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine. It is a potent inhibitor of MAPK and exhibits anti-cancer properties. | aromatic amide; aromatic ketone; chloroindole; dicarboxylic acid diamide; indolecarboxamide; monofluorobenzenes; N-acylpiperazine; N-alkylpiperazine | antineoplastic agent; apoptosis inducer; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor |
| em 800 | EM 800: EM-800 is the prodrug of EM-652; EM-800 and EM-776 are (S)- and (R)-isomers, respectively; structure in first source | ||
| cp 724714 | 2-methoxy-N-(3-(4-((3-methyl-4-((6-methyl-3-pyridinyl)oxy)phenyl)amino)-6-quinazolinyl)-2-propenyl)acetamide: CP-724714 is the ((2E)-isomer, 1:1.5 succinate); structure in first source | 2-methoxy-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-quinazolinyl]prop-2-enyl]acetamide | antineoplastic agent; apoptosis inducer; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; hepatotoxic agent |
| men 11420 | |||
| pi103 | PI103: pyridofuropyrimidine antineoplastic; a potent inhibitor of class I phosphatidylinositide 3-kinases (PI3K); structure in first soruce | aromatic amine; morpholines; organic heterotricyclic compound; phenols; tertiary amino compound | antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor; mTOR inhibitor |
| n-((1s,trans)-2-hydroxycyclopentyl)adenosine | N-((1S,trans)-2-hydroxycyclopentyl)adenosine: structure given in first source; an adenosine A1 receptor agonist | purine nucleoside | |
| naveglitazar | naveglitazar: LY-519818 is the (alpha-S)-isomer; an antidiabetic agent; structure in first source | aromatic ether | |
| hmn-214 | (E)-4-(2-(2-(N-acetyl-N-(4-methoxybenzenesulfonyl)amino)stilbazole)) 1-oxide: an antineoplastic agent; structure in first source | ||
| ly 465608 | LY 465608: a nonthiazolidinedione agonist of both PPAR-alpha and PPAR-gamma of Ligand Pharm. and Eli Lilly | ||
| l 162752 | |||
| ct52923 | CT52923: structure in first source | ||
| cp533536 | CP533536: an EP2 receptor-selective prostaglandin E2 agonist that induces bone healing; structure in first source | monocarboxylic acid | |
| l 796449 | L 796449: a peroxisomal proliferator-activated receptor-gamma agonist; structure in first source | ||
| gw 4064 | stilbenoid | ||
| nnc 26-9100 | NNC 26-9100: structure in first source | aminopyridine | |
| dpc 423 | |||
| 2-(2-(4-chlorophenyl)ethoxy)adenosine | 2-(2-(4-chlorophenyl)ethoxy)adenosine: a adenosine A2A receptor agonist | ||
| zd 8321 | ZD 8321: inhibits human leukocyte elastase; structure in first source | ||
| mcc-950 | |||
| sp 100030 | N-(3,5-bis(trifluoromethyl)phenyl)-2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxamide: transcription factor inhibitor specific to T-cells | ||
| gw 813893 | |||
| tivozanib | N-(2-chloro-4-((6,7-dimethoxy-4-quinolyl)oxy)phenyl)-N'-(5-methyl-3-isoxazolyl)urea: KNR-951 is the HCl, monohydrate salt; an antineoplastic agent; structure in first source | aromatic ether | |
| indoxam | indoxam: structure in first source | ||
| hki 272 | nitrile; quinolines | antineoplastic agent; tyrosine kinase inhibitor | |
| sk&f 110679 | |||
| sorbitan monooleate | fatty acid ester | ||
| tofacitinib | tofacitinib : A pyrrolopyrimidine that is pyrrolo[2,3-d]pyrimidine substituted at position 4 by an N-methyl,N-(1-cyanoacetyl-4-methylpiperidin-3-yl)amino moiety. Used as its citrate salt to treat moderately to severely active rheumatoid arthritis. | N-acylpiperidine; nitrile; pyrrolopyrimidine; tertiary amino compound | antirheumatic drug; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor |
| n-(6-chloro-7-methoxy-9h-beta-carbolin-8-yl)-2-methylnicotinamide | |||
| cediranib | aromatic ether | ||
| gw0742 | GW 610742: structure in first source | monocarboxylic acid | |
| 3-chloro-4-(3-(7-propyl-3-trifluoromethyl-6-benzisoxazolyl)propylthio)phenylacetic acid | |||
| ns-220 | |||
| 4-n-butyl-1-(4-(2-methylphenyl)-4-oxo-1-butyl)-piperidine hydrogen chloride | |||
| ps1145 | PS1145: IkappaB kinase inhibitor; structure in first source | beta-carbolines | |
| bm 131246 | |||
| chir 99021 | CHIR 99021 : A member of the class of aminopyrimidines that is 2-aminopyrimidine substituted at positions N2, 5 and 6 by (5-cyanopyridin-2-yl)ethyl, 4-methylimidazol-2-yl and 2,4-dichlorophenyl groups respectively. Chir 99021: structure in first source | aminopyridine; aminopyrimidine; cyanopyridine; diamine; dichlorobenzene; imidazoles; secondary amino compound | EC 2.7.11.26 (tau-protein kinase) inhibitor |
| gw 590735 | 2-methyl-2-(4-(((4-methyl-2-(4-trifluoromethylphenyl)-thiazol-5-ylcarbonyl)amino)methyl)phenoxy)propionic acid: an HDLc raising agent; structure in first source | ||
| tirotundin | tirotundin: structure in first source | ||
| cumambrin b | cumambrin B: RN given for (3aR-(3aalpha,4alpha,6alpha,6aalpha,9aalpha,9bbeta))-isomer; isolated from Chrysanthemum boreale; structure in first source | ||
| way-362450 | indoles | ||
| 3'-hydroxypterostilbene | 3'-hydroxypterostilbene: an apoptosis-inducing agent; structure in first source | ||
| riccardin c | riccardin C: isolated from liverworts; functions as a liver X receptor (LXR)alpha agonist and an LXRbeta antagonist; structure in first source | ||
| masitinib | 1,3-thiazoles; benzamides; N-alkylpiperazine; pyridines | antineoplastic agent; antirheumatic drug; tyrosine kinase inhibitor | |
| ly-2157299 | LY-2157299 : A pyrrolopyrazole that is 5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole which is substituted at positions 2 and 3 by 6-methylpyridin-2-yl and 6-(aminocarbonyl)quinolin-4-yl groups, respectively. A Transforming growth factor-betaRI (TGF-betaRI) kinase inhibitor, it blocks TGF-beta-mediated tumor growth in glioblastoma. LY-2157299: an orally active transforming growth factor beta receptor (TGF-beraR) kinase inhibitor | aromatic amide; methylpyridines; monocarboxylic acid amide; pyrrolopyrazole; quinolines | antineoplastic agent; TGFbeta receptor antagonist |
| 8-azanebularine | 8-azanebularine: structure in first source | ||
| jaspaquinol | jaspaquinol: structure in first source | ||
| pazopanib | pazopanib : A pyrimidine that is 5-(pyrimidin-2-yl}amino-2-methylbenzenesulfonamide substituted at position 4 by a (2,3-dimethylindazol-6-yl)(methyl)amino group. Used as its hydrochloride salt for treatment of kidney cancer. pazopanib: a protein kinase inhibitor | aminopyrimidine; indazoles; sulfonamide | angiogenesis modulating agent; antineoplastic agent; tyrosine kinase inhibitor; vascular endothelial growth factor receptor antagonist |
| 2-(2-furanyl)-7-(2-(4-(4-(2-methoxyethoxy)phenyl)-1-piperazinyl)ethyl)-7h-pyrazolo(4,3-e)(1,2,4)triazolo(1,5-c)pyrimidine-5-amine | |||
| azd 6244 | AZD 6244: a MEK inhibitor | 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 |
| su 14813 | 5-((5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl)-N-(2-hydroxy-3-morpholin-4-ylpropyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide: has both antineoplastic and antiangiogenic activities; structure in first source | ||
| bibw 2992 | aromatic ether; enamide; furans; monochlorobenzenes; organofluorine compound; quinazolines; secondary carboxamide; tertiary amino compound | antineoplastic agent; tyrosine kinase inhibitor | |
| int 131 | INT 131: a hypoglycemic agent; structure in first source | ||
| aleglitazar | aleglitazar: a dual peroxisome PPAR-alpha and PPAR-gamma agonist for type 2 diabetes | ||
| betrixaban | 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. betrixaban: a highly potent, selective, and orally efficacious factor Xa inhibitor; structure in first source | benzamides; guanidines; monochloropyridine; monomethoxybenzene; secondary carboxamide | anticoagulant; EC 3.4.21.6 (coagulation factor Xa) inhibitor |
| binimetinib | binimetinib : A member of the class of benzimidazoles that is 1-methyl-1H-benzimidazole which is substituted at positions 4, 5, and 6 by fluorine, (4-bromo-2-fluorophenyl)nitrilo, and N-(2-hydroxyethoxy)aminocarbonyl groups, respectively. It is a MEK1 and MEK2 inhibitor (IC50= 12 nM). Approved by the FDA for the treatment of patients with unresectable or metastatic melanoma with a BRAF V600E or V600K mutation in combination with encorafenib. | benzimidazoles; bromobenzenes; hydroxamic acid ester; monofluorobenzenes; secondary amino compound | antineoplastic agent; apoptosis inducer; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor |
| sotrastaurin | sotrastaurin : A member of the class of maleimides that is maleimide which is substituted at position 3 by an indol-3-yl group and at position 4 by a quinazolin-4-yl group, which in turn is substituted at position 2 by a 4-methylpiperazin-1-yl group. It is a potent and selective inhibitor of protein kinase C and has been investigated as an immunosuppresant in renal transplant patients. sotrastaurin: a potent protein kinase C-selective inhibitor; structure in first source | indoles; maleimides; N-alkylpiperazine; N-arylpiperazine; quinazolines | anticoronaviral agent; EC 2.7.11.13 (protein kinase C) inhibitor; immunosuppressive agent |
| aee 788 | AEE 788: structure in first source | 6-{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine | angiogenesis inhibitor; antineoplastic agent; apoptosis inducer; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; epidermal growth factor receptor antagonist; trypanocidal drug |
| saracatinib | 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 | |
| rpr 120844 | |||
| 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. | tripeptide; ureas | antiviral drug; hepatitis C protease inhibitor; peptidomimetic |
| 2-acetylfuranonaphthoquinone | 2-acetylfuranonaphthoquinone: has antineoplastic activity; structure in first source | ||
| bavachinin | bavachinin: do not confuse with bavachin | flavanones | |
| xanthohumol c | xanthohumol C: has antineoplastic activity; isolated from the hops of Humulus lupulus; structure in first source | chalcones | |
| vx 702 | VX 702: a p38 MAP kinase inhibitor | phenylpyridine | |
| Cycloartobiloxanthone | cycloartobiloxanthone: a flavonoid isolated from stem bark of Artocarpus gomezianus; has antineoplastic properties | pyranoxanthones | |
| 12-epi-scalarin | 12-epi-scalarin : The 12-epimer of scalarin, a metabolite of marine sponges of the genus Spongia. | scalarane sesterterpenoid | animal metabolite |
| crenolanib | aminopiperidine; aromatic ether; benzimidazoles; oxetanes; quinolines; tertiary amino compound | angiogenesis inhibitor; antineoplastic agent; apoptosis inducer; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor | |
| n(6)-(2,2-diphenylethyl)adenosine | N(6)-(2,2-diphenylethyl)adenosine: adenosine receptor agonist; structure given in first source | ||
| cgs 24012 | CGS 24012: adenosine agonist with both high affinity & selectivity for the adenosine A2 receptor | ||
| n-cyclopropyl adenosine-5'-carboxamide | |||
| tg100-115 | 3,3'-(2,4-diaminopteridine-6,7-diyl)diphenol: for treatment of ischemia reperfusion injury; structure in first source | pteridines | |
| msdc-0160 | MSDC-0160: an mTOT (mitochondrial target of thiazolidinediones) modulator for insulin sensitization; structure in first source | aromatic ether | |
| cc 401 | CC 401: an anthrapyrazolone | pyrazoles; ring assembly | |
| bms 599626 | |||
| mdl 101146 | MDL 101146: orally active inhibitor of neutrophil elastase; structure in first source | ||
| trans-delta-tocotrienoloic acid | tocotrienoloic acid: from leaves of Tovomitopsis psychotriifolia; structure given in first source | tocotrienol | |
| exel-7647 | tesevatinib : A member of the class of quinazolines that is quinazoline substituted by (3,4-dichloro-2-fluorophenyl)amino, methoxy, and [(3aR,5r,6aS)-2-methyloctahydrocyclopenta[c]pyrrol-5-yl]methoxy groups at positions 4, 6 and 7, respectively. It is a multi-target tyrosine kinase inhibitor of EGFR, ErbB2, KDR, Flt4 and EphB4 and exhibits anti-cancer properties. | ||
| volasertib | BI 6727: a polo-like kinase inhibitor with broad antitumor activity; structure in first source | ||
| pha 665752 | dichlorobenzene; enamide; indolones; N-acylpyrrolidine; pyrrolecarboxamide; secondary carboxamide; sulfone; tertiary carboxamide | antineoplastic agent; c-Met tyrosine kinase inhibitor | |
| amg 009 | AMG 009: an anti-inflammatory agent; structure in first source | ||
| sch 442416 | SCH 442416: an adenosine A2A receptor ligand | triazolopyrimidines | |
| ly 338522 | LY 338522: des-methyl metabolite of LY333531; structure in first source | ||
| myxochelin b | myxochelin B : A member of the class of benzamides obtained by formal condensation of the 1- and 6-amino groups of hexane-1,2,6-triamine with the carboxy groups from two molecules of 2,3-dihydroxybenzoic acid followed by reduction of the amide carbonyl at position 5 to a hydroxy group. myxochelin B: isolated from Stigmatella aurantiaca; structure in first source | benzamides; catechols | bacterial metabolite; siderophore |
| 5,15-diphenylporphine | 5,15-diphenylporphine: structure in first source | ||
| PDGF receptor tyrosine kinase inhibitor III | PDGF receptor tyrosine kinase inhibitor III : An N-arylpiperazine that is piperazine in which the hydrogen attached to the nitrogen at position 1 is replaced by a (4-phenoxyphenyl)aminocarbonyl group, while the hydrogen attached to the nitrogen at position 4 is replaced by a 6,7-dimethoxyquinazolin-4-yl group. It is an inhibitor of tyrosine kinases FLT3, PDGFR and KIT. | aromatic ether; N-arylpiperazine; N-carbamoylpiperazine; phenylureas; quinazolines; tertiary amino compound | EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor |
| conocarpan | conocarpan: RN given for (2R-(2alpha,3beta,5(E))-isomer; from the roots of Krameria tomentosa (Krameriaceae); structure in first source | ||
| 2-(4-methoxyphenyl)-1,2-benzothiazol-3-one | benzothiazoles | ||
| azd 7762 | aromatic amide; thiophenes | ||
| regorafenib | (trifluoromethyl)benzenes; aromatic ether; monochlorobenzenes; monofluorobenzenes; phenylureas; pyridinecarboxamide | antineoplastic agent; hepatotoxic agent; tyrosine kinase inhibitor | |
| acetyl-11-ketoboswellic acid | acetyl-11-ketoboswellic acid: a 5-lipoxygenase inhibitor; structure given in first source | triterpenoid | |
| wp1066 | |||
| 6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)-4-pyrimidinyl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one | methoxybenzenes; substituted aniline | ||
| 2-(4-chlorophenyl)-1,2-benzothiazol-3-one | benzothiazoles | ||
| abt-737 | aromatic amine; aryl sulfide; biphenyls; C-nitro compound; monochlorobenzenes; N-arylpiperazine; N-sulfonylcarboxamide; secondary amino compound; tertiary amino compound | anti-allergic agent; anti-inflammatory agent; antineoplastic agent; apoptosis inducer; B-cell lymphoma 2 inhibitor | |
| brivanib | aromatic ether; diether; fluoroindole; pyrrolotriazine; secondary alcohol | angiogenesis inhibitor; antineoplastic agent; apoptosis inducer; drug metabolite; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; fibroblast growth factor receptor antagonist | |
| mbx-8025 | seladelpar: PPAR-delta agonist | ||
| mrs 3558 | |||
| cvt-6883 | 3-ethyl-1-propyl-8-(1-(3-trifluoromethylbenzyl)-1H-pyrazol-4-yl)-3,7-dihydropurine-2,6-dione: structure in first source | ||
| mp470 | N-arylpiperazine | ||
| rgb 286638 | |||
| dg 041 | |||
| np 031112 | tideglusib : A member of the class of thiadiazolidines that is 1,2,4-thiadiazolidine-3,5-dione which is substituted by a naphthalen-1-yl group at position 2 and by a benzyl group at position 4. It is a non-ATP competitive inhibitor of glycogen synthase kinase 3beta (GSK3beta) and has neuroprotective effects. Currently under clinical investigation for the treatment of Alzheimer's disease and progressive supranuclear palsy. tideglusib: an NSAID and neuroprotective agent | benzenes; naphthalenes; thiadiazolidine | anti-inflammatory agent; apoptosis inducer; EC 2.7.11.26 (tau-protein kinase) inhibitor; neuroprotective agent |
| at 7519 | 4-(2,6-dichlorobenzamido)-N-(piperidin-4-yl)-pyrazole-3-carboxamide : A member of the class of pryrazoles that is 4-amino-1H-pyrazole-3-carboxylic acid in which the primary amino group has been acylated by a 2,6-dichlorobenzoyl group and in which the carboxylic acid has been converted into a carboxamide by formal condensation with the primary amino group of 4-aminopiperidine. | dichlorobenzene; piperidines; pyrazoles; secondary carboxamide | antineoplastic agent; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor |
| bms-690514 | |||
| bi 2536 | |||
| 3-o-acetyl-beta-boswellic acid | 3-O-acetyl-beta-boswellic acid: isolated from Boswellia serrata; structure in first source | ||
| inno-406 | biaryl | ||
| cannabidiol hydroxyquinone | cannabidiol hydroxyquinone: structure given in first source; an air oxidation product of cannabidiol; inhibits the hepatic microsomal drug-metabolizing enzymes of mice through the decrease of cytochrome P-450 content; RN given refers to (1R-trans)-isomer | prenylquinone | |
| mesosulfuron-methyl | mesosulfuron-methyl: an herbicide | ||
| nvp-ast487 | NVP-AST487: antineoplastic; a RET kinase inhibitor that blocks growth and calcitonin gene expression through distinct mechanisms in medullary thyroid cancer cells | ||
| 6-hydroxy-7-methoxychroman-2-carboxylic acid phenylamide | 6-hydroxy-7-methoxychroman-2-carboxylic acid phenylamide: structure in first souce | ||
| kw 2449 | KW 2449: has both multikinase inhibitory activity and antineoplastic activity; structure in first source | ||
| danusertib | piperazines | ||
| N-[5-[[5-[(4-acetyl-1-piperazinyl)-oxomethyl]-4-methoxy-2-methylphenyl]thio]-2-thiazolyl]-4-[(3,3-dimethylbutan-2-ylamino)methyl]benzamide | benzamides | ||
| lt175 | |||
| abt 869 | aromatic amine; indazoles; phenylureas | angiogenesis inhibitor; antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor | |
| azd 8931 | sapitinib : A member of the class of quinazolines that is 4-amino-7-methoxyquinazoline in which the amino group has been substituted by a 3-chloro-2-fluorophenyl group and in which position 6 of the quinoline ring has been substituted by a {1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl}oxy group. Sapitinib is a dual tyrosine kinase inhibitor (TKI) of epithelial growth factor receptors (EGFR) HER2 and HER3. | aromatic ether; monochlorobenzenes; monofluorobenzenes; piperidines; quinazolines; secondary amino compound; tertiary amino compound | EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; epidermal growth factor receptor antagonist |
| arq 197 | indoles | ||
| azd 1152 | AZD-1152 : A member of the of quinazolines that is 4-aminoquinazolin-7-ol in which the amino group at position 4 has been substituted by a 5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl group, while the hydroxy group at position 7 has been converted into the corresponding 3-[ethyl(2-hydroxyethyl)aminopropyl ether. | anilide; monoalkyl phosphate; monofluorobenzenes; pyrazoles; quinazolines; secondary amino compound; secondary carboxamide; tertiary amino compound | antineoplastic agent; Aurora kinase inhibitor; prodrug |
| pf 00299804 | dacomitinib : A member of the class of quinazolines that is 7-methoxyquinazoline-4,6-diamine in which the amino group at position 4 is substituted by a 3-chloro-4-fluorophenyl group and the amino group at position 6 is substituted by an (E)-4-(piperidin-1-yl)but-2-enoyl group. dacomitinib: a pan-ERBB inhibitor | enamide; monochlorobenzenes; monofluorobenzenes; piperidines; quinazolines; secondary amino compound; secondary carboxamide; tertiary amino compound | antineoplastic agent; epidermal growth factor receptor antagonist |
| ridaforolimus | macrolide lactam | ||
| cj-042794 | aromatic ether | ||
| ulimorelin | ulimorelin: ghrelin agonist; an 18-membered macrocycle containing 3 amide bonds and a secondary amine as well as 4 stereogenic centers; belongs to macrocyclic peptidomimetics | oligopeptide | |
| ch 4987655 | |||
| 6-(5-((cyclopropylamino)carbonyl)-3-fluoro-2-methylphenyl)-n-(2,2-dimethylprpyl)-3-pyridinecarboxamide | phenylpyridine | ||
| PF-00835231 | PF-00835231 : A primary alcohol resulting from the cleavage of the phosphate group of the prodrug PF-07304814. It is an inhibitor of SARS-CoV-1 and -2 main protease (3CLpro) and exhibits potent in vitro antiviral activity. | aromatic ether; indolecarboxamide; L-leucine derivative; primary alcohol; pyrrolidin-2-ones; secondary carboxamide | anticoronaviral agent; drug metabolite; EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor |
| gw9508 | GW9508: structure in first source | aromatic amine | |
| cc-930 | |||
| gw 2580 | 5-(3-methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine: a cFMS kinase inhibitor; structure in first source | ||
| tozadenant | tozadenant: an adenosine A2A receptor antagonist | benzothiazoles | |
| tak 285 | N-(2-(4-((3-chloro-4-(3-(trifluoromethyl)phenoxy)phenyl)amino)-5H-pyrrolo(3,2-d)pyrimidin-5-yl)ethyl)-3-hydroxy-3-methylbutanamide: also inhibits HER2; structure in first source | ||
| idelalisib | idelalisib : A member of the class of quinazolines that is 5-fluoro-3-phenylquinazolin-4-one in which the hydrogen at position 2 is replaced by a (1S)-1-(3H-purin-6-ylamino)propyl group. used for for the treatment of refractory indolent non-Hodgkin's lymphoma and relapsed chronic lymphocytic leukemia. idelalisib: an antineoplastic agent and p110delta inhibitor; structure in first source | aromatic amine; organofluorine compound; purines; quinazolines; secondary amino compound | antineoplastic agent; apoptosis inducer; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor |
| crizotinib | crizotinib : A 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)pyrazol-4-yl]pyridin-2-amine that has R configuration at the chiral centre. The active enantiomer, it acts as a kinase inhibitor and is used for the treatment of patients with locally advanced or metastatic non-small cell lung cancer (NSCLC) Crizotinib: A piperidine and aminopyridine derivative that acts as an inhibitor of RECEPTOR PROTEIN-TYROSINE KINASES, including ANAPLASTIC LYMPHOMA KINASE (ALK) and HEPATOCYTE GROWTH FACTOR RECEPTOR (HGFR; c-Met). It is used in the treatment of NON-SMALL CELL LUNG CANCER. | 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)pyrazol-4-yl]pyridin-2-amine | antineoplastic agent; biomarker; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor |
| atl 313 | ATL 313: A2A adenosine receptor agonist | ||
| osi 906 | cyclobutanes; quinolines | ||
| chir-265 | aromatic ether | ||
| motesanib | pyridinecarboxamide | ||
| fostamatinib | fostamatinib: a spleen tyrosine kinase (Syk) inhibitor, metabolized to R406 | ||
| cj-023,423 | grapiprant: a potent and selective prostaglandin EP4 receptor antagonist with antihyperalgesic properties; cyclooxygenase inhibitors | ||
| psb 36 | 1-butyl-8-(3-noradamantyl)-3-(3-hydroxypropyl)xanthine: an A1 receptor antagonist | oxopurine | |
| trametinib | 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 | |
| mln8054 | benzazepine | ||
| pf-562,271 | indoles | ||
| GDC-0879 | indanes; ketoxime; primary alcohol; pyrazoles; pyridines | antineoplastic agent; B-Raf inhibitor | |
| pha 680626 | |||
| lj 529 | |||
| diosgenin glucoside | diosgenin 3-O-beta-D-glucoside : A sterol 3-beta-D-glucoside having diosgenin as the sterol component. diosgenin glucoside: RN given refers to (3beta,25R)-isomer; structure given in first source | hexacyclic triterpenoid; monosaccharide derivative; spiroketal; sterol 3-beta-D-glucoside | metabolite |
| N-(2,4-dimethoxyphenyl)-N-[2-[4-(4-methyl-1-piperazinyl)anilino]-4-pyrimidinyl]carbamic acid (2,6-dimethylphenyl) ester | piperazines | ||
| 3-epioleanolic acid | triterpenoid | metabolite | |
| jnj-26483327 | JNJ-26483327: an orally active macrocyclic tyrosine kinase inhibitor for treatment of patients with advanced solid tumours; in Phase I trial, 9/2010 | ||
| ly2603618 | ureas | ||
| tg100801 | |||
| dactolisib | dactolisib : An imidazoquinoline that is 3-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]quinoline substituted at position 1 by a 4-(1-cyanoisopropyl)phenyl group and at position 8 by a quinolin-3-yl group. A dual PI3K/mTOR inhibitor used in cancer treatment. dactolisib: antineoplastic agent that inhibits both phosphatidylinositol 3-kinase and mTOR | imidazoquinoline; nitrile; quinolines; ring assembly; ureas | antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor; mTOR inhibitor |
| bgt226 | BGT226 : The maleate salt of 8-(6-methoxypyridin-3-yl)-3-methyl-1-[4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-dihydro-2H-imidazo[4,5-c]quinolin-2-one. A dual PI3K/mTOR inhibitor. BGT226 free base : An imidazoquinoline that is 3-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]quinoline substituted at position 1 by a 3-trifluoromethyl-4-(piperazin-1-yl)phenyl group and at position 8 by a 6-methoxypyridin-3-yl group. A dual PI3K/mTOR inhibitor. | aromatic ether; imidazoquinoline; N-arylpiperazine; organofluorine compound; pyridines | antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor; mTOR inhibitor |
| arhalofenate | arhalofenate: a PPAR-gamma modulator | ||
| 11-deoxy glycyrrhetinic acid | triterpenoid | ||
| glycoursodeoxycholic acid | glycoursodeoxycholate : A N-acylglycinate that is the conjugate base of glycoursodeoxycholic acid. obtained by deprotonation of the carboxy group; major species at pH 7.3. glycoursodeoxycholic acid : A bile acid glycine conjugate derived from ursoodeoxycholic acid. | bile acid glycine conjugate; N-acylglycine | human blood serum metabolite; neuroprotective agent |
| oleanonic acid | oleanonic acid: structure in first source | ||
| 2-(3-chlorophenyl)-1,2-benzothiazol-3-one | benzothiazoles | ||
| odoratin | odoratin: structure; RN given refers to cpd without isomeric designation | ||
| alisol b monoacetate | alisol B 23-acetate: from Alisma orientale rhizome; structure in first source | triterpenoid | |
| alisol c 23-acetate | alisol C 23-acetate: isolated from Alismatis Rhizoma; structure in first source | ||
| atractylenolide ii | atractylenolide II: from Atractylodes ovata; structure in first source | sesquiterpene lactone | |
| hypocrellin a | hypocrellin A: isolated from fungus Hypocrella bambusae sacc | ||
| l-798106 | L-798106 : An N-sulfonylcarboxamide resulting from the formal condensation of the carboxy group of o-naphthalen-2-ylcinnamic acid with the sulfonamide group of 5-bromo-2-methoxybenzenesulfonamide. It is a selective antagonist for the prostanoid receptor EP3, a prostaglandin receptor for prostaglandin E2 (PGE2). | aromatic ether; bromobenzenes; N-sulfonylcarboxamide | prostaglandin receptor antagonist |
| alisol a | alisol A: has anti-hepatitis B virus activity; structure | ||
| alisol b | triterpenoid | ||
| lantadene b | lantadene B: RN given refers to the (22beta)-isomer; from Lantana camara | ||
| gsk 461364 | GSK 461364: an antineoplastic agent that inhibits polo-like kinase 1 | (trifluoromethyl)benzenes | |
| n-(3-fluorophenyl)-1-((4-(((3s)-3-methyl-1-piperazinyl)methyl)phenyl)acetyl)-4-piperidinamine | N-(3-fluorophenyl)-1-((4-(((3S)-3-methyl-1-piperazinyl)methyl)phenyl)acetyl)-4-piperidinamine: a small molecule motilin receptor agonist; structure in first source | acetamides | |
| azd 1152-hqpa | AZD2811: has antineoplastic activity; structure in first source | anilide; monofluorobenzenes; primary alcohol; pyrazoles; quinazolines; secondary amino compound; secondary carboxamide; tertiary amino compound | antineoplastic agent; Aurora kinase inhibitor |
| nvp-tae684 | piperidines | ||
| a 803467 | A 803467: an Nav1.8 sodium channel blocker; structure in first source | ||
| enmd 2076 | ENMD 2076: an antiangiogenic agent with aurora kinase inhibitory and antineoplastic activities | ||
| myxochelin a | myxochelin A: structure given in first source; catechole siderophore isolated from Angiococcus disciformis | ||
| e 7050 | aromatic ether | ||
| 2-amino-8-ethyl-4-methyl-6-(1H-pyrazol-5-yl)-7-pyrido[2,3-d]pyrimidinone | pyrazolopyridine | ||
| tak-901 | |||
| msh, 4-nle-7-phe-alpha- | polypeptide | dermatologic drug | |
| gdc-0973 | cobimetinib : A member of the class of N-acylazetidines obtained by selective formal condensation of the carboxy group of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoic acid with the secondary amino group from the azetidine ring of 3-[(2S)-piperidin-2-yl]azetidin-3-ol. An inhibitor of mitogen-activated protein kinase that is used (as its fumarate salt) in combination with vemurafenib for the treatment of patients with unresectable or metastatic melanoma. cobimetinib: has antineoplastic activity; structure in first source | aromatic amine; difluorobenzene; N-acylazetidine; organoiodine compound; piperidines; secondary amino compound; tertiary alcohol | antineoplastic agent; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor |
| buparlisib | NVP-BKM120: a pan class I PI3 kinase inhibitor with antineoplastic activity; structure in first source | aminopyridine; aminopyrimidine; morpholines; organofluorine compound | antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor |
| azd 1480 | |||
| azd8330 | pyridinecarboxamide | ||
| archazolid a | archazolid A: inhibits vacuolar-type ATPase; isolated from Archangium gephyra; structure in first source | ||
| pha 848125 | N,1,4,4-tetramethyl-8-((4-(4-methylpiperazin-1-yl)phenyl)amino)-4,5-dihydro-1H-pyrazolo(4,3-h)quinazoline-3-carboxamide: a cyclin dependent kinase inhibitor | ||
| ro5126766 | CH5126766 : A member of the class of coumarins that is 4-methyl-7-[(pyrimidin-2-yl)oxy]coumarin carrying an additional [2-[(methylaminosulfonyl)amino]-3-fluoropyridin-4-yl]methyl substituent at position 3. RO5126766: a dual MEK/RAF kinase inhibitor | aryloxypyrimidine; coumarins; organofluorine compound; pyridines; sulfamides | antineoplastic agent; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor |
| fedratinib | fedratinib: a selective small-molecule inhibitor of JAK2 | sulfonamide | |
| bms 687453 | |||
| gsk690693 | 1,2,5-oxadiazole; acetylenic compound; aromatic amine; aromatic ether; imidazopyridine; piperidines; primary amino compound; tertiary alcohol | antineoplastic agent; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor | |
| way 252623 | 2-(2-chloro-4-fluorobenzyl)-3-(4-fluorophenyl)-7-(trifluoromethyl)-2H-indazole: a partial LXR agonist | ||
| 14-methyl-20-oxa-5,7,14,26-tetraazatetracyclo(19.3.1.1(2,6).1(8,12))heptacosa-1(25),2(26),3,5,8(27),9,11,16,21,23-decaene | 14-methyl-20-oxa-5,7,14,26-tetraazatetracyclo(19.3.1.1(2,6).1(8,12))heptacosa-1(25),2(26),3,5,8(27),9,11,16,21,23-decaene: has antineoplastic activity; also inhibits Fms-like tyrosine kinase-3; structure in first source | ||
| azd5438 | sulfonamide | ||
| archazolid b | archazolid B: structure in first source | macrolide | |
| pf 04217903 | quinolines | ||
| gdc 0941 | pictrelisib : A sulfonamide composed of indazole, morpholine, and methylsulfonyl-substituted piperazine rings bound to a thienopyrimidine ring. | indazoles; morpholines; piperazines; sulfonamide; thienopyrimidine | EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor |
| 2-[[4-[2-[(2-methylpropan-2-yl)oxy]anilino]-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol | aromatic ether | ||
| amorfrutin a | amorfrutin A: an antidiabetic agent that inhibits NF-kappaB activation; structure in first source | stilbenoid | |
| cp 544326 | CP 544326: structure in first source | ||
| achalensolide | achalensolide: structure in first source | ||
| 23-hydroxybetulinic acid | 23-hydroxybetulinic acid: structure in first source | triterpenoid | metabolite |
| v 2006 | 3-(4-amino-3-methylbenzyl)-7-(2-furyl)-3H-(1,2,3)triazolo(4,5-d)pyrimidine-5-amine: antiparkinson agent; structure in first source | ||
| icotinib | |||
| ph 797804 | PH 797804 : A member of the class of benzamides obtained by formal condensation of the carboxy group of 3-{3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopyridin-1-yl}-4-methylbenzoic acid with the amino group of methylamine. PH 797804: an NSAID; structure in first source | aromatic ether; benzamides; organobromine compound; organofluorine compound; pyridone | anti-inflammatory agent; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor |
| 5-fluoro-2-phenyl-1,2-benzothiazol-3-one | benzothiazoles | ||
| 2-(2-fluorophenyl)-1,2-benzothiazol-3-one | benzothiazoles | ||
| fevipiprant | fevipiprant: a CRTh2 antagonist; structure in first source | ||
| cefpodoxime | 4-(6-methoxy-2-naphthyl)-2-(4-methylsulfinylphenyl)-5-(4-pyridyl)-1H-imidazole: a Tie2 kinase inhibitor with antineoplastic activity | imidazoles | |
| yil 781 | YIL 781: an appetite suppressant and weight loss promoter; structure in first source | ||
| kx-01 | |||
| 2-(5-butoxy-1-oxo-2-isoquinolinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide | isoquinolines | ||
| 2-[[4-(5-chloro-2-methoxyanilino)-6-(1-piperidinyl)-1,3,5-triazin-2-yl]amino]ethanol | methoxybenzenes; substituted aniline | ||
| 2-[[4-(4-methylanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol | dialkylarylamine; tertiary amino compound | ||
| 2-[[4-(2-chloroanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol | dialkylarylamine; tertiary amino compound | ||
| 2-[[4-(2-methoxyanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol | methoxybenzenes; substituted aniline | ||
| 2-[[4-(3-methoxyanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol | methoxybenzenes; substituted aniline | ||
| 2-[[4-(4-methoxyanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol | methoxybenzenes; substituted aniline | ||
| 2-[[4-(2-hydroxyethylamino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]phenol | dialkylarylamine; tertiary amino compound | ||
| 2-[[4-(2-phenoxyanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol | aromatic ether | ||
| 2-[[4-(1-pyrrolidinyl)-6-[2-(trifluoromethoxy)anilino]-1,3,5-triazin-2-yl]amino]ethanol | aromatic ether | ||
| 2-[[4-(5-chloro-2-ethoxyanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol | aromatic ether | ||
| 2-[[4-(5-chloro-2-propan-2-yloxyanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol | aromatic ether | ||
| lyngbyastatin 7 | lyngbyastatin 7: potent elastase inhibitor from Floridian marine cyanobacteria, Lyngbya spp.; structure in first source | ||
| sarkosyl | sarkosyl: RN given is for sarkosyl L, the parent cpd; structure | ||
| pd 156707 | |||
| docusate sodium | organic sodium salt | ||
| fr181157 | |||
| plx 4720 | PLX 4720: a B-Raf(V600E) kinase inhibitor; structure in first source | aromatic ketone; difluorobenzene; organochlorine compound; pyrrolopyridine; sulfonamide | antineoplastic agent; B-Raf inhibitor |
| amorfrutin b | amorfrutin B: structure in first source | ||
| mk 5108 | aromatic ether | ||
| cx 4945 | |||
| cudc 101 | 7-(4-(3-ethynylphenylamino)-7-methoxyquinazolin-6-yloxy)-N-hydroxyheptanamide: a histone deacetylase inhibitor; structure in first source | ||
| amg 458 | 1-(2-hydroxy-2-methylpropyl)-N-(5-(7-methoxyquinolin-4-yloxy)pyridin-2-yl)-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide: a c-met inhibitor; structure in first source | ||
| arry-614 | pexmetinib: inhibits both p38 mitogen-activated protein kinase and Tie2 protein | ||
| mk-7009 | vaniprevir : An azamacrocyclic compound that is a hepatitis C virus (HCV) NS3/4A protease inhibitor which is approved for the treatment of hepatitis C virus infections in Japan. vaniprevir: inhibits hepatitis C virus NS3/4a protease | azamacrocycle; carbamate ester; cyclopropanes; N-sulfonylcarboxamide; pyrrolidinecarboxamide | antiviral drug; hepatitis C protease inhibitor |
| tak 593 | TAK 593: structure in first source | ||
| cholenic acid dimethylamide | cholenic acid dimethylamide: binds LXRalpha receptor; structure in first source | ||
| mln 8237 | MLN 8237: an aurora kinase A inhibitor | benzazepine | |
| sgx 523 | aryl sulfide; biaryl; pyrazoles; quinolines; triazolopyridazine | c-Met tyrosine kinase inhibitor; nephrotoxic agent | |
| bms 754807 | BMS 754807: an IGR-1R kinase inhibitor; structure in first source | pyrazoles; pyridines; pyrrolidines; pyrrolotriazine | antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor |
| bms 777607 | N-(4-(2-amino-3-chloropyridin-4-yloxy)-3-fluorophenyl)-4-ethoxy-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide: a Met kinase inhibitor; structure in first source | aromatic amide | |
| sgi 1776 | SGI 1776: a Pim kinase inhibitor; structure in first source | imidazoles | |
| delanzomib | C-terminal boronic acid peptide; phenylpyridine; secondary alcohol; threonine derivative | antineoplastic agent; apoptosis inducer; proteasome inhibitor | |
| ys 121 | 2-(4-chloro-6-(2,3-dimethylphenylamino)pyrimidin-2-ylthio)octanoic acid: inhibits microsomal prostaglanding E2 synthase; structure in first source | medium-chain fatty acid | |
| pci 32765 | ibrutinib : A member of the class of acrylamides that is (3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine in which the piperidine nitrogen is replaced by an acryloyl group. A selective and covalent inhibitor of the enzyme Bruton's tyrosine kinase, it is used for treatment of B-cell malignancies. ibrutinib: a Btk protein inhibitor | acrylamides; aromatic amine; aromatic ether; N-acylpiperidine; pyrazolopyrimidine; tertiary carboxamide | antineoplastic agent; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor |
| ponatinib | (trifluoromethyl)benzenes; acetylenic compound; benzamides; imidazopyridazine; N-methylpiperazine | antineoplastic agent; tyrosine kinase inhibitor | |
| zedoarondiol | zedoarondiol: structure in first source | ||
| 10-nitro-oleic acid | (9E)-10-nitrooctadecenoic acid : A nitro fatty acid that is (9E)-octadec-9-enoic (elaidic) acid substituted by a nitro group at position 10. 10-nitro-oleic acid: structure in first source | long-chain fatty acid; monounsaturated fatty acid; nitro fatty acid | human metabolite |
| amg 900 | N-(4-((3-(2-amino-4-pyrimidinyl)-2-pyridinyl)oxy)phenyl)-4-(4-methyl-2-thienyl)-1-phthalazinamine: a pan-aurora kinase inhibitor; structure in first source | ||
| mk-1775 | adavosertib: a Wee1 kinase inhibitor; structure in first source | piperazines | |
| tak-875 | biphenyls | ||
| AMG-208 | aromatic ether; quinolines; triazolopyridazine | antineoplastic agent; c-Met tyrosine kinase inhibitor | |
| quizartinib | benzoimidazothiazole; isoxazoles; morpholines; phenylureas | antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; necroptosis inhibitor | |
| PP121 | aromatic amine; cyclopentanes; pyrazolopyrimidine; pyrrolopyridine | antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor; tyrosine kinase inhibitor | |
| at13148 | |||
| tak 733 | |||
| mk 2206 | MK 2206: a protein kinase inhibitor and antineoplastic agent | organic heterotricyclic compound | EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor |
| sns 314 | SNS 314: an aurora kinase inhibitor; structure in first source | ureas | |
| lucitanib | E-3810 : A hydrochloride salt obtained by reaction of 6-({7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl}oxy)-N-methyl-1-naphthamide with one equivalent of hydrochloric acid. E-3810 is a dual VEGFR and FGFR inhibitor E-3810 free base : A naphthalenecarboxamide obtained from formal condensation of the carboxy group of aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl}oxy)-1-naphthoic acid with methylamine. E-3810: a multi-kinase inhibitor with antineoplastic activity; structure in first source | aromatic ether; cyclopropanes; naphthalenecarboxamide; primary amino compound; quinolines | antineoplastic agent; fibroblast growth factor receptor antagonist; vascular endothelial growth factor receptor antagonist |
| pf-04691502 | |||
| n-(cyanomethyl)-4-(2-((4-(4-morpholinyl)phenyl)amino)-4-pyrimidinyl)benzamide | momelotinib : A benzamide obtained by formal condensation of the carboxy group of 4-{2-[4-(morpholin-4-yl)anilino]pyrimidin-4-yl}benzoic acid with the primary amino group of aminoacetonitrile. It is an ATP-competitive JAK1/JAK2 inhibitor with IC50 of 11 nM and 18 nM, respectively. Used for the treatment of patients with intermediate- or high-risk myelofibrosis. N-(cyanomethyl)-4-(2-((4-(4-morpholinyl)phenyl)amino)-4-pyrimidinyl)benzamide: a Janus kinase 1 and Janus kinase 2 inhibitor; structure in first source | aminopyrimidine; benzamides; morpholines; nitrile; secondary amino compound; tertiary amino compound | anti-anaemic agent; antineoplastic agent; apoptosis inducer; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor |
| dcc-2036 | rebastinib: an inhibitor of Tie2 tyrosine kinase receptor and antineoplastic agent | organofluorine compound; phenylureas; pyrazoles; pyridinecarboxamide; quinolines | tyrosine kinase inhibitor |
| cabozantinib | cabozantinib : A dicarboxylic acid diamide that is N-phenyl-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide in which the hydrogen at position 4 on the phenyl ring is substituted by a (6,7-dimethoxyquinolin-4-yl)oxy group. A multi-tyrosine kinase inhibitor, used (as its malate salt) for the treatment of progressive, metastatic, medullary thyroid cancer. cabozantinib: a multikinase inhibitor | aromatic ether; dicarboxylic acid diamide; organofluorine compound; quinolines | antineoplastic agent; tyrosine kinase inhibitor |
| pf-04418948 | 1-(4-fluorobenzoyl)-3-(((6-methoxy-2-naphthyl)oxy)methyl)azetidine-3-carboxylic acid: structure in first source | ||
| defactinib | |||
| ly2584702 | |||
| incb-018424 | nitrile; pyrazoles; pyrrolopyrimidine | antineoplastic agent; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor | |
| poziotinib | HM781-36B: antitumor irreversible Pan-HER inhibitor for treatment of gastric cancer | acrylamides; aromatic ether; dichlorobenzene; diether; monofluorobenzenes; N-acylpiperidine; quinazolines; secondary amino compound; substituted aniline | antineoplastic agent; apoptosis inducer; epidermal growth factor receptor antagonist |
| asp3026 | ASP-3026 : A member of the class of diamino-1,3,5-triazines that is 1,3,5-triazine-2,4-diamine in which the amino groups at positions 2 and 4 are respectively carrying 2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl and 2-(propan-2-ylsulfonyl)phenyl substituents. It is a potent inhibitor of anaplastic lymphoma kinase (ALK), Ack and ROS1 activity (IC50 values are 3.5, 5.8 and 8.9 nM respectively) and exhibits anti-cancer properties. ASP3026: an anaplastic lymphoma receptor tyrosine kinase inhibitor; structure in first source | aromatic amine; diamino-1,3,5-triazine; monomethoxybenzene; N-methylpiperazine; piperidines; secondary amino compound; sulfone | antimalarial; antineoplastic agent; apoptosis inducer; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; EC 6.1.1.6 (lysine--tRNA ligase) inhibitor |
| entrectinib | entrectinib : A member of the class of indazoles that is 1H-indazole substituted by [4-(4-methylpiperazin-1-yl)-2-(tetrahydro-2H-pyran-4-ylamino)benzoyl]amino and 3,5-difluorobenzyl groups at positions 3 and 5, respectively. It is a potent inhibitor of TRKA, TRKB, TRKC, ROS1, and ALK (IC50 values of 0.1 to 1.7 nM), and used for the treatment of NTRK, ROS1 and ALK gene fusion-positive solid tumours. entrectinib: inhibits TRK, ROS1, and ALK receptor tyrosine kinases; structure in first source | benzamides; difluorobenzene; indazoles; N-methylpiperazine; oxanes; secondary amino compound; secondary carboxamide | antibacterial agent; antineoplastic agent; apoptosis inducer; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor |
| pexidartinib | pexidartinib : A pyrrolopyridine that is 5-chloro-1H-pyrrolo[2,3-b]pyridine which is substituted by a [6-({[6-(trifluoromethyl)pyridin-3-yl]methyl}amino)pyridin-3-yl]methyl group at position 3. It is a potent multi-targeted receptor tyrosine kinase inhibitor of CSF-1R, KIT, and FLT3 (IC50 of 20 nM, 10 nM and 160 nM, respectively). Approved by the FDA for the treatment of adult patients with symptomatic tenosynovial giant cell tumor (TGCT). pexidartinib: inhibits both CSF1R and c-kit receptor tyrosine kinase; structure in first source | aminopyridine; organochlorine compound; organofluorine compound; pyrrolopyridine; secondary amino compound | antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor |
| TAK-580 | MLN 2480: brain-penetrant RAF dimer antagonist TAK-580 : A 1,3-thiazolecarboxamide that is 2-[(1R)-1-aminoethyl]-1,3-thiazole-5-carboxylic acid in which the carboxy group undergoes formal condensation with the amino group of 5-chloro-4-(trifluoromethyl)pyridin-2-amine and in which the amino group undergoes formal condensation with the carboxy group of 6-amino-5-chloropyrimidine-4-carboxylic acid. It is a pan-RAF kinase inhibitor which is currently in clinical development for the treatment of radiographically recurrent or progressive low-grade glioma in children and young adults. | 1,3-thiazolecarboxamide; aminopyrimidine; chloropyridine; organofluorine compound; pyrimidinecarboxamide; secondary carboxamide | antineoplastic agent; apoptosis inducer; B-Raf inhibitor |
| gsk 2126458 | omipalisib : A member of the class of quinolines that is quinoline which is substituted by pyridazin-4-yl and 5-[(2,4-difluorobenzene-1-sulfonyl)amino]-6-methoxypyridin-3-yl groups at positions 4 and 6, respectively. It is a highly potent inhibitor of PI3K and mTOR developed by GlaxoSmithKline and was previously in human phase 1 clinical trials for the treatment of idiopathic pulmonary fibrosis and solid tumors. omipalisib: inhibitor of mTOR protein | aromatic ether; difluorobenzene; pyridazines; pyridines; quinolines; sulfonamide | anticoronaviral agent; antineoplastic agent; autophagy inducer; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor; mTOR inhibitor; radiosensitizing agent |
| emd1214063 | tepotinib: MET inhibitor | ||
| gsk 1838705a | organonitrogen compound; organooxygen compound | ||
| pf 3758309 | PF 3758309: a PAK4 p21-activated kinase inhibitor; structure in first source | organic heterobicyclic compound; organonitrogen heterocyclic compound; organosulfur heterocyclic compound | |
| gdc 0980 | |||
| azd2014 | vistusertib: potent and selective dual mTORC1 and mTORC2 inhibitor; structure in first source | ||
| (5-(2,4-bis((3s)-3-methylmorpholin-4-yl)pyrido(2,3-d)pyrimidin-7-yl)-2-methoxyphenyl)methanol | (5-(2,4-bis((3S)-3-methylmorpholin-4-yl)pyrido(2,3-d)pyrimidin-7-yl)-2-methoxyphenyl)methanol: a potent, selective, and orally bioavailable ATP-competitive mammalian target of rapamycin kinase inhibitor with in vitro and in vivo antitumor activity; structure in first source | benzyl alcohols; morpholines; pyridopyrimidine; tertiary amino compound | antineoplastic agent; apoptosis inducer; mTOR inhibitor |
| bi 201335 | faldaprevir: inhibits hepatitis C virus NS3 protease | ||
| plx4032 | aromatic ketone; difluorobenzene; monochlorobenzenes; pyrrolopyridine; sulfonamide | antineoplastic agent; B-Raf inhibitor | |
| gsk 1363089 | GSK 1363089: a multikinase inhibitor that acts on Met, RON, Axl, and VEGFR; structure in first source | aromatic ether | |
| arry-334543 | ARRY-334543: an antagonist of ATP-binding cassette subfamily G member 2 (ABCG2); structure in first source | ||
| kin-193 | pyridopyrimidine | ||
| mk 2461 | |||
| 6-(3,5-difluoroanilino)-9-(2,2-difluoroethyl)-2-purinecarbonitrile | 6-aminopurines | ||
| bay 869766 | |||
| psb603 | PSB603: an adenosine A2B receptor antagonist | ||
| as 703026 | pyridinecarboxamide | ||
| baricitinib | 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 | |
| sr1001 | SR1001: a selective RORalpha and RORgamma inverse agonist; structure in first source | sulfonamide | |
| grassystatin a | grassystatin A: isolated from a cyanobacterium, identified as Lyngbya cf.; structure in first source | ||
| cay 10580 | 2-(3-hydroxyoctyl)-5-oxo-1-pyrrolidineheptanoic acid : A pyrrolidin-2-one substituted by 6-carboxyhexyl and 3-hydroxyoctyl groups at positions 1 and 2, respectively. It is a potent prostaglandin EP4 receptor agonist (Ki=35 nM). CAY 10580: a E-prostanoid EP4 receptor agonist | hydroxy monocarboxylic acid; pyrrolidin-2-ones; secondary alcohol | prostaglandin receptor agonist |
| N-[(5-bromo-8-hydroxy-7-quinolinyl)-thiophen-2-ylmethyl]acetamide | hydroxyquinoline | ||
| dabrafenib | 1,3-thiazoles; aminopyrimidine; organofluorine compound; sulfonamide | anticoronaviral agent; antineoplastic agent; B-Raf inhibitor | |
| nitd 609 | NITD 609: an antimalarial and coccidiostat; structure in first source | ||
| pki 587 | gedatolisib: inhibits both phosphatidylinositol 3-kinase and mTOR; structure in first source | ||
| 2,3-dihydro-3beta-O-sulfate withaferin A | 2,3-dihydro-3beta-O-sulfate withaferin A : A withanolide that is 2,3-dihydrowithaferin A substituted by a sulfoxy group at position 3. Isolated from Physalis longifolia, it exhibits antineoplastic activity. | 27-hydroxy steroid; 4-hydroxy steroid; delta-lactone; epoxy steroid; ergostanoid; primary alcohol; steroid sulfate; withanolide | antineoplastic agent; metabolite; plant metabolite |
| e-6-o-p-coumaroyl scandoside methyl ester | E-6-O-p-coumaroyl scandoside methyl ester: structure in first source | ||
| myrtucommulone a | myrtucommulone A: from the leaves of myrtle, Myrtus communis (Myrtaceae); structure in first source | aromatic ketone | |
| 2-(3-oxo-1,2-benzothiazol-2-yl)-N-phenylacetamide | benzothiazoles | ||
| n-(3-fluoro-4-((1-methyl-6-(1h-pyrazol-4-yl)-1h-indazol-5 yl)oxy)phenyl)-1-(4-fluorophenyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide | merestinib: in phase I clinical trials (2013); structure in first source | ||
| glucopiericidin a | glucopiericidin A: from Streptomyces pactum S48727 as co-metabolite of piericidin A(1); structure given in first source; glycoside antibiotic | ||
| ribociclib | ribociclib: inhibits both CDK4 and CDK6 | ||
| Mps1-IN-2 | piperidines | ||
| mk-8033 | 1-(3-(1-methyl-1H-pyrazol-4-yl)-5-oxo-5H-benzo(4,5)cyclohepta(1,2-b)pyridin-7-yl)-N-(pyridin-2-ylmethyl)methanesulfonamide: inhibits both Ron and c-Met kinases; structure in first source | ||
| formylchromone | formylchromone: structure in first source | ||
| int-777 | |||
| pha 793887 | piperidinecarboxamide | ||
| nps-1034 | NPS-1034: a protein kinase inhibitor that acts on MET and AXL; structure in first source | ||
| tak-632 | TAK-632 : A member of the class of benzothiazoles that is 1,3-benzothiazole substituted by (cyclopropanecarbonyl)amino, 4-fluoro-3-{2-[3-(trifluoromethyl)phenyl]acetamido}phenoxy, and cyano groups at positions 2, 6 and 7, respectively. It is a potent pan-RAF inhibitor with IC50 of 1.4, 2.4 and 8.3 nM for CRAF, BRAF(V600E), BRAF(WT), respectively. | (trifluoromethyl)benzenes; aromatic ether; benzothiazoles; cyclopropylcarboxamide; monofluorobenzenes; nitrile; secondary carboxamide | antineoplastic agent; apoptosis inducer; B-Raf inhibitor; EC 2.7.11.26 (tau-protein kinase) inhibitor; necroptosis inhibitor |
| gsk 2334470 | GSK 2334470: a PDK1 inhibitor; structure in first source | indazoles | |
| sb 1518 | |||
| abemaciclib | |||
| [5-fluoro-1-(4-isopropylbenzylidene)-2-methylinden-3-yl]acetic acid | [5-fluoro-1-(4-isopropylbenzylidene)-2-methylinden-3-yl]acetic acid : A sulindac-based non-steroidal anti-inflammatory drug. K-80003: sulindac derivative that inhibits activation of phosphoinositide 3-kinase (PI3K) by retinoid X receptor alpha (RXRalpha) in tumor cells | organofluorine compound | non-steroidal anti-inflammatory drug |
| gsk0660 | GSK0660: PPAR antagonist; structure in first source | sulfonamide | |
| mk-8776 | |||
| afuresertib | amphetamines | ||
| xmd 8-92 | XMD8-92 : A dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one carrying at C-2 on the pyrimidine ring a [2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl]amino substituent. It is an inhibitor of the BMK1 kinase pathway. | pyrimidobenzodiazepine | protein kinase inhibitor |
| hh-gv678 | flumatinib: an antineoplastic agent and tyrosine kinase inhibitor | ||
| 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 | ||
| gsk 1070916 | GSK 1070916: an antineoplastic agent with aurora B/C kinase inhibitory activity | pyrazoles; ring assembly | |
| jnj38877605 | quinolines | ||
| dinaciclib | pyrazolopyrimidine | ||
| tug-469 | TUG-469: a GPR40 agonist with antidiabetic activity; structure in first source | ||
| gilteritinib | gilteritinib : A member of the class of pyrazines that is pyrazine-2-carboxamide which is substituted by {3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}nitrilo, (oxan-4-yl)nitrilo and ethyl groups at positions 3,5 and 6, respectively. It is a potent inhibitor of FLT3 and AXL tyrosine kinase receptors (IC50 = 0.29 nM and 0.73 nM, respectively). Approved by the FDA for the treatment of acute myeloid leukemia in patients who have a FLT3 gene mutation. gilteritinib: an FLT3/AXL protein tyrosine kinase inhibitor | aromatic amine; monomethoxybenzene; N-methylpiperazine; oxanes; piperidines; primary carboxamide; pyrazines; secondary amino compound | antineoplastic agent; apoptosis inducer; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor |
| alectinib | aromatic ketone; morpholines; nitrile; organic heterotetracyclic compound; piperidines | antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor | |
| glpg0634 | |||
| gsk4112 | GSK4112: a Rev-erbalpha agonist; structure in first source | ||
| encorafenib | encorafenib: a BRAF inhibitor | ||
| bms-911543 | N,N-dicyclopropyl-4-((1,5-dimethyl-1H-pyrazol-3-yl)amino)-6-ethyl-1-methyl-1,6-dihydroimidazo(4,5-d)pyrrolo(2,3b)pyridine-7-carboxamide: has antineoplastic activity; structure in first source | ||
| gsk2141795 | GSK2141795: an Akt inhibitor with antineoplastic activity; structure in first source | ||
| azd8186 | |||
| sr1664 | indolecarboxamide | ||
| bix 02565 | |||
| unc569 | UNC569: an antineoplastic agent that inhibits Mer protein; structure in first source | ||
| bp-1-102 | BP-1-102: a STAT3 inhibitor; structure in first source | ||
| sr 8278 | SR 8278: structure in first source | ||
| chir 98014 | aminopyrimidine; C-nitro compound; diaminopyridine; dichlorobenzene; imidazoles; secondary amino compound | antineoplastic agent; apoptosis inducer; EC 2.7.11.26 (tau-protein kinase) inhibitor; hypoglycemic agent; tau aggregation inhibitor; Wnt signalling activator | |
| dcc-2701 | DCC-2701: inhibits c-Met protein, TIE-2 protein, and vascular endothelial growth factor receptor | ||
| 4-hydroxy-6-methyl-2-pyrone | 4-hydroxy-6-methyl-2-pyrone: structure in first source | 2-pyranones | |
| rk 682 | |||
| variabilin | variabilin: an RGD-containing antagonist of glycoprotein IIb-IIIa from the hard tick, Dermacentor variabilis; amino acid sequence given in first source | ||
| elasnin | elasnin: elastase inhibitor isolated from Streptomyces noboritoensis | ||
| chrome azurol s | chrome azurol S: reagent for beryllium determination spectrophotometrically | ||
| pf 9184 | |||
| byl719 | proline derivative | ||
| rpx7009 | RPX7009: a beta-lactamase inhibitor; structure in first source | ||
| cep-32496 | agerafenib: inhibitor of RAF family kinases; structure in first source | ||
| rociletinib | rociletinib: inhibits epidermal growth factor receptor tyrosine kinase activity; structure in first source | ||
| ceritinib | ceritinib : A member of the class of aminopyrimidines that is 2,6-diamino-5-chloropyrimidine in which the amino groups at positions 2 and 6 are respectively carrying 2-methoxy-4-(piperidin-4-yl)-5-methylphenyl and 2-(isopropylsulfonyl)phenyl substituents. Used for the treatment of ALK-positive metastatic non-small cell lung cancer. ceritinib: an anaplastic lymphoma kinase inhibitor | aminopyrimidine; aromatic ether; organochlorine compound; piperidines; secondary amino compound; sulfone | antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor |
| sr9009 | |||
| sr9011 | SR9011: a REV-ERB agonist; structure in first source | ||
| tug-891 | GPU-028: structure in first source | ||
| azd1208 | |||
| cfi-400945 | |||
| vx-509 | |||
| debio 1347 | CH5183284: a fibroblast growth factor receptor antagonist; structure in first source | ||
| unc1062 | UNC1062: structure in first source | ||
| volitinib | |||
| ML355 | ML355 : A sulfonamide resulting from the formal condensation of the amino group of 2-aminobenzothiazole with the sulfo group of 4-[(2-hydroxy-3-methoxybenzyl)amino]benzenesulfonic acid. It is an inhibitor of 12-lipoxygenase, being developed by Veralox Therapeutics for the treatment of heparin-induced thrombocytopenia and thrombosis. ML355: 12-Lipoxygenase inhibitor | benzothiazoles; monomethoxybenzene; phenols; secondary amino compound; substituted aniline; sulfonamide | EC 1.13.11.31 (arachidonate 12-lipoxygenase) inhibitor; platelet aggregation inhibitor |
| trp-lys-tyr-met-val-met | Trp-Lys-Tyr-Met-Val-Met: a synthetic peptide, stimulates phosphoinositide hyrolysis in human leukocytes | ||
| sr9238 | SR9238: liver-selective LXR inverse agonist that suppresses hepatic steatosis; structure in first source | ||
| osimertinib | osimertinib : A member of the class of aminopyrimidines that is 4-(1-methylindol-3-yl)pyrimidin-2-amine in which one of the amino hydrogens is replaced by a 2-methoxy-4-[2-(dimethylamino)ethyl](methyl)amino-5-acrylamidophenyl group. Used (as the mesylate salt) for treatment of EGFR T790M mutation positive non-small cell lung cancer. osimertinib: an EGFR tyrosine kinase inhibitor | acrylamides; aminopyrimidine; biaryl; indoles; monomethoxybenzene; secondary amino compound; secondary carboxamide; substituted aniline; tertiary amino compound | antineoplastic agent; epidermal growth factor receptor antagonist |
| tg6-10-1 | TG6-10-1: brain-permeant prostaglandin E receptor 2 antagonist; structure in first source | ||
| sulfated pentagalloylglucoside | sulfated pentagalloylglucoside: structure in first source | ||
| unc2250 | UNC2250: a Mer kinase inhibitor; structure in first source | ||
| unc2025 | UNC2025: inhibits both MER and FLT3 kinases; structure in first source | ||
| alisol f | |||
| alisol a 24-acetate | alisol A 24-acetate: isolated from Alismatis Rhizoma; structure in first source | ||
| hg-9-91-01 | HG-9-91-01 : A member of the class of phenylureas that is a potent inhibitor of salt-inducible kinase 2, a potential target protein for therapy in ovarian cancer. HG-9-91-01: inhibits salt-inducible kinases; structure in first source | aminopyrimidine; dimethoxybenzene; N-alkylpiperazine; N-arylpiperazine; phenylureas; secondary amino compound | antineoplastic agent; salt-inducible kinase 2 inhibitor |
| 4-(2-(2-chloro-4-((5-cyclopropyl-3-(2,6-dichlorophenyl)-4-isoxazolyl)methoxy)phenyl)cyclopropyl)benzoic acid | 4-(2-(2-chloro-4-((5-cyclopropyl-3-(2,6-dichlorophenyl)-4-isoxazolyl)methoxy)phenyl)cyclopropyl)benzoic acid: a farnesoid X receptor agonist; structure in first source | ||
| phaeosphaeride a | phaeosphaeride A: inhibits STAT3-dependent signaling; structure in first source | ||
| at 9283 | |||
| otssp167 | OTS167: inhibitor of maternal embryonic leucine zipper kinase (MELK) with potential antineoplastic activity | ||
| chir 258 | |||
| osi 027 | OSI 027: inhibits both mTORC1 and mTORC2; structure in first source | ||
| sildenafil | sildenafil : A pyrazolo[4,3-d]pyrimidin-7-one having a methyl substituent at the 1-position, a propyl substituent at the 3-position and a 2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl group at the 5-position. | piperazines; pyrazolopyrimidine; sulfonamide | EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor; vasodilator agent |
| salinazid | aromatic carboxylic acid; pyridinemonocarboxylic acid | ||
| ro 3306 | RO 3306: structure in first source | ||
| allopurinol | allopurinol : A bicyclic structure comprising a pyrazole ring fused to a hydroxy-substituted pyrimidine ring. Allopurinol: A XANTHINE OXIDASE inhibitor that decreases URIC ACID production. It also acts as an antimetabolite on some simpler organisms. | nucleobase analogue; organic heterobicyclic compound | antimetabolite; EC 1.17.3.2 (xanthine oxidase) inhibitor; gout suppressant; radical scavenger |
| phthivazide | |||
| N-[4-(6-chloro-5-nitro-1H-benzimidazol-2-yl)phenyl]acetamide | benzimidazoles | ||
| nintedanib | nintedanib : A member of the class of oxindoles that is a kinase inhibitor used (in the form of its ethylsulfonate salt) for the treatment of idiopathic pulmonary fibrosis and cancer. | ||
| 7-bromoindirubin-3'-oxime | 7-bromoindirubin-3'-oxime: has mild protein kinase inhibitory activity; induces caspase-independent cell death; structure in first source | ||
| psb 11 | |||
| isaindigotone | isaindigotone: 3-arylidenepyrrolo(2,1-b)quinazoline-9-one from Isatis indigotica; structure in first source | ||
| ly 518674 | LY 518674: a peroxisome proliferator-activated receptor alpha agonist; structure in first source | ||
| n-benzo(1,3)dioxol-5-yl-2-(5-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1h-purin-8-yl)-1-methyl-1h-pyrazol-3-yloxy)-acetamide | |||
| hydrazinocurcumin | hydrazinocurcumin : A pyrazole obtained by cyclocodensation of the two carbonyl groups of curcumin with hydrazine. hydrazinocurcumin: structure in first source | aromatic ether; olefinic compound; polyphenol; pyrazoles | angiogenesis modulating agent; antineoplastic agent; EC 2.3.1.48 (histone acetyltransferase) inhibitor; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor |
| luf 5834 | 2-amino-4-(4-hydroxyphenyl)-6-(1H-imidazol-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile: structure in first source | ||
| bay 80-6946 | copanlisib : An imidazoquinazoline that is 2,3-dihydroimidazo[1,2-c]quinazoline substituted by (2-aminopyrimidine-5-carbonyl)amino, methoxy, and 3-(morpholin-4-yl)propoxy groups at positions 5, 7 and 8, respectively. It is a intravenous pan-class I PI3K inhibitor used for the treatment of relapsed follicular lymphoma in patients who have received at least 2 prior systemic therapies. copanlisib: an antineoplastic agent with PI3K inhibitory activity; structure in first source | ||
| pp242 | torkinib : A member of the class of pyrazolopyrimidines that is 1H-pyrazolo[3,4-d]pyrimidine substituted by isopropyl, 5-hydroxyindol-2-yl and amino groups at positions 1, 3 and 4 respectively. It is a potent inhibitor of mTOR and exhibits anti-cancer properties. | aromatic amine; biaryl; hydroxyindoles; phenols; primary amino compound; pyrazolopyrimidine | antineoplastic agent; mTOR inhibitor |
| bix 02189 | |||
| s-1530 |