Target type: biologicalprocess
Any process that activates or increases the frequency, rate or extent of bone mineralization. [GOC:go_curators]
Positive regulation of bone mineralization is a complex process involving a tightly regulated interplay of various signaling pathways and cellular processes. It involves the coordinated action of osteoblasts, specialized cells responsible for bone formation, and osteoclasts, cells responsible for bone resorption.
The process begins with the formation of osteoid, an unmineralized matrix composed primarily of collagen type I and other proteins, by osteoblasts. Osteoblasts secrete vesicles containing calcium and phosphate ions, which are essential for bone mineralization. These vesicles fuse with the osteoid, releasing the ions and initiating the formation of hydroxyapatite crystals, the mineral component of bone.
Several key signaling pathways regulate this process. The Wnt signaling pathway, activated by factors like Wnt3a and Wnt10b, plays a crucial role in promoting osteoblast differentiation and bone formation. The bone morphogenetic protein (BMP) signaling pathway, activated by BMPs like BMP2 and BMP4, also plays a significant role in osteoblast differentiation and bone formation.
Other factors influencing bone mineralization include growth factors like fibroblast growth factor (FGF) and insulin-like growth factor (IGF), which promote osteoblast proliferation and activity. Hormones like parathyroid hormone (PTH) and vitamin D also regulate bone mineralization by influencing calcium homeostasis and osteoblast activity.
During bone resorption, osteoclasts break down bone tissue, releasing calcium and phosphate ions back into circulation. This process is also tightly regulated and ensures that bone turnover remains balanced.
In summary, positive regulation of bone mineralization involves a complex interplay of signaling pathways, cellular processes, and factors that promote osteoblast differentiation, bone formation, and mineral deposition, ensuring the proper development and maintenance of bone tissue.'
"
| Protein | Definition | Taxonomy |
|---|---|---|
| P2X purinoceptor 7 | A P2X purinoceptor 7 that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q99572] | Homo sapiens (human) |
| Protein odd-skipped-related 1 | A protein odd-skipped-related 1 that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q8TAX0] | Homo sapiens (human) |
| Bone morphogenetic protein receptor type-2 | A BMP receptor type-2 that is encoded in the genome of human. [PRO:CNA, UniProtKB:Q13873] | Homo sapiens (human) |
| Activin receptor type-2B | An activin receptor type-2B that is encoded in the genome of human. [PRO:CNA, UniProtKB:Q13705] | Homo sapiens (human) |
| Activin receptor type-1 | An activin receptor type-1 that is encoded in the genome of human. [PRO:CNA, UniProtKB:Q04771] | Homo sapiens (human) |
| Bone morphogenetic protein receptor type-1A | A BMP receptor type-1A that is encoded in the genome of human. [PRO:CNA, UniProtKB:P36894] | Homo sapiens (human) |
| Retinoic acid receptor RXR-beta | A retinoic acid receptor RXR-beta that is encoded in the genome of human. [PRO:DNx, UniProtKB:P28702] | Homo sapiens (human) |
| Activin receptor type-2A | An activin receptor type-2A that is encoded in the genome of human. [PRO:CNA, UniProtKB:P27037] | Homo sapiens (human) |
| Retinoic acid receptor RXR-alpha | A retinoic acid receptor RXR-alpha that is encoded in the genome of human. [PRO:DNx, UniProtKB:P19793] | Homo sapiens (human) |
| Bone morphogenetic protein 4 | A bone morphogenetic protein 4 that is encoded in the genome of human. [PRO:CNA, UniProtKB:P12644] | Homo sapiens (human) |
| Bone morphogenetic protein 4 | A bone morphogenetic protein 4 that is encoded in the genome of human. [PRO:CNA, UniProtKB:P12644] | Homo sapiens (human) |
| Vitamin D3 receptor | A vitamin D3 receptor that is encoded in the genome of human. [PRO:DNx, UniProtKB:P11473] | 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) |
| Beta-2 adrenergic receptor | A beta-2 adrenergic receptor that is encoded in the genome of human. [PRO:WCB, UniProtKB:P07550] | Homo sapiens (human) |
| Bone morphogenetic protein receptor type-1B | A BMP receptor type-1B that is encoded in the genome of human. [PRO:CNA, UniProtKB:O00238] | Homo sapiens (human) |
| Compound | Definition | Classes | Roles |
|---|---|---|---|
| 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 |
| acebutolol | acebutolol : An ether that is the 2-acetyl-4-(butanoylamino)phenyl ether of the primary hydroxy group of 3-(propan-2-ylamino)propane-1,2-diol. Acebutolol: A cardioselective beta-1 adrenergic antagonist with little effect on the bronchial receptors. The drug has stabilizing and quinidine-like effects on cardiac rhythm, as well as weak inherent sympathomimetic action. | aromatic amide; ethanolamines; ether; monocarboxylic acid amide; propanolamine; secondary amino compound | anti-arrhythmia drug; antihypertensive agent; beta-adrenergic antagonist; sympathomimetic agent |
| 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 |
| albuterol | albuterol : A member of the class of phenylethanolamines that is 4-(2-amino-1-hydroxyethyl)-2-(hydroxymethyl)phenol having a tert-butyl group attached to the nirogen atom. It acts as a beta-adrenergic agonist used in the treatment of asthma and chronic obstructive pulmonary disease (COPD). Albuterol: A short-acting beta-2 adrenergic agonist that is primarily used as a bronchodilator agent to treat ASTHMA. Albuterol is prepared as a racemic mixture of R(-) and S(+) stereoisomers. The stereospecific preparation of R(-) isomer of albuterol is referred to as levalbuterol. | phenols; phenylethanolamines; secondary amino compound | beta-adrenergic agonist; bronchodilator agent; environmental contaminant; xenobiotic |
| alprenolol | alprenolol : A secondary alcohol that is propan-2-ol substituted by a 2-allylphenoxy group at position 1 and an isopropylamino group at position 3. It is a beta-adrenergic antagonist used as a antihypertensive, anti-arrhythmia and a sympatholytic agent. Alprenolol: One of the ADRENERGIC BETA-ANTAGONISTS used as an antihypertensive, anti-anginal, and anti-arrhythmic agent. | secondary alcohol; secondary amino compound | anti-arrhythmia drug; antihypertensive agent; beta-adrenergic antagonist; sympatholytic 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 |
| atenolol | atenolol : An ethanolamine compound having a (4-carbamoylmethylphenoxy)methyl group at the 1-position and an N-isopropyl substituent. Atenolol: A cardioselective beta-1 adrenergic blocker possessing properties and potency similar to PROPRANOLOL, but without a negative inotropic effect. | ethanolamines; monocarboxylic acid amide; propanolamine | anti-arrhythmia drug; antihypertensive agent; beta-adrenergic antagonist; environmental contaminant; sympatholytic agent; xenobiotic |
| bisoprolol | Bisoprolol: A cardioselective beta-1 adrenergic blocker. It is effective in the management of HYPERTENSION and ANGINA PECTORIS. | secondary alcohol; secondary amine | anti-arrhythmia drug; antihypertensive agent; beta-adrenergic antagonist; sympatholytic agent |
| bupranolol | Bupranolol: An adrenergic-beta-2 antagonist that has been used for cardiac arrhythmia, angina pectoris, hypertension, glaucoma, and as an antithrombotic. | aromatic ether | |
| carvedilol | carbazoles; secondary alcohol; secondary amino compound | alpha-adrenergic antagonist; antihypertensive agent; beta-adrenergic antagonist; cardiovascular drug; vasodilator agent | |
| celecoxib | organofluorine compound; pyrazoles; sulfonamide; toluenes | cyclooxygenase 2 inhibitor; geroprotector; non-narcotic analgesic; non-steroidal anti-inflammatory drug | |
| cgp 20712a | imidazoles | ||
| cgp 12177 | CGP 12177 : A benzimidazole that is benzimidazol-2-one substituted at position 4 by a 3-(tert-butylamino)-2-hydroxypropoxy group. | aromatic ether; benzimidazoles; secondary alcohol; secondary amino compound | beta-adrenergic antagonist |
| 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 |
| cimaterol | benzenes; nitrile | ||
| cisapride | cisapride : The amide resulting from formal condensation of 4-amino-5-chloro-2-methoxybenzoic acid with cis-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-amine. It has been used (as its monohydrate or as its tartrate) for the treatment of gastro-oesophageal reflux disease and for non-ulcer dyspepsia, but its propensity to cause cardiac arrhythmias resulted in its complete withdrawal from many countries, including the U.K., and restrictions on its use elsewhere. Cisapride: A substituted benzamide used for its prokinetic properties. It is used in the management of gastroesophageal reflux disease, functional dyspepsia, and other disorders associated with impaired gastrointestinal motility. (Martindale The Extra Pharmacopoeia, 31st ed) | benzamides | |
| clenbuterol | clenbuterol : A substituted aniline that is 2,6-dichloroaniline in which the hydrogen at position 4 has been replaced by a 2-(tert-butylamino)-1-hydroxyethyl group. Clenbuterol: A substituted phenylaminoethanol that has beta-2 adrenomimetic properties at very low doses. It is used as a bronchodilator in asthma. | amino alcohol; dichlorobenzene; ethanolamines; primary arylamine; secondary amino compound; substituted aniline | beta-adrenergic agonist; bronchodilator agent; sympathomimetic agent |
| clorprenaline | 1-(2-chlorophenyl)-2-isopropylaminoethanol : A member of the class of monochlorobenzenes that is chlorobenzene which is substituted by a 1-hydroxy-2-[(propan-2-yl)amino]ethyl group at position 2. clorprenaline : A racemate comprise of equimolar amounts of (R)- and (S)-clorprenaline. It is a beta2-adrenergic receptor agonist and a bronchodilator. | ethanolamines; monochlorobenzenes; secondary amino compound | |
| domperidone | domperidone : 1-[3-(Piperidin-1-yl)propyl]-1,3-dihydro-2H-benzimidazol-2-one in which the 4-position of the piperidine ring is substituted by a 5-chloro-1,3-dihydro-2H-benzimidazol-2-on-1-yl group. A dopamine antagonist, it is used as an antiemetic for the short-term treatment of nausea and vomiting, and to control gastrointestinal effects of dopaminergic drugs given in the management of parkinsonism. The free base is used in oral suspensions, while the maleate salt is used in tablet preparations. Domperidone: A specific blocker of dopamine receptors. It speeds gastrointestinal peristalsis, causes prolactin release, and is used as antiemetic and tool in the study of dopaminergic mechanisms. | benzimidazoles; heteroarylpiperidine | antiemetic; dopaminergic antagonist |
| doxazosin | doxazosin : A member of the class of quinazolines that is quinazoline substituted by an amino group at position 4, methoxy groups at positions 6 and 7 and a piperazin-1-yl group at position 2 which in turn is substituted by a 2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl group at position 4. An antihypertensive agent, it is used in the treatment of high blood pressure. Doxazosin: A prazosin-related compound that is a selective alpha-1-adrenergic blocker. | aromatic amine; benzodioxine; monocarboxylic acid amide; N-acylpiperazine; N-arylpiperazine; quinazolines | alpha-adrenergic antagonist; antihyperplasia drug; antihypertensive agent; antineoplastic agent; vasodilator agent |
| 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 |
| berotek | fenoterol : A member of the class resorcinols that is 5-(1-hydroxyethyl)benzene-1,3-diol in which one of the methyl hydrogens is replaced by a 1-(4-hydroxyphenyl)propan-2-amino group. A beta2-adrenergic agonist, it is used (as the hydrobromide salt) as a bronchodilator in the management of reversible airway obstruction. Fenoterol: A synthetic adrenergic beta-2 agonist that is used as a bronchodilator and tocolytic. | resorcinols; secondary alcohol; secondary amino compound | beta-adrenergic agonist; bronchodilator agent; sympathomimetic agent; tocolytic agent |
| formoterol fumarate | N-[2-hydroxy-5-(1-hydroxy-2-{[1-(4-methoxyphenyl)propan-2-yl]amino}ethyl)phenyl]formamide : A phenylethanoloamine having 4-hydroxy and 3-formamido substituents on the phenyl ring and an N-(4-methoxyphenyl)propan-2-yl substituent. | formamides; phenols; phenylethanolamines; secondary alcohol; secondary amino compound | |
| 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 |
| 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 |
| hexylresorcinol | resorcinols | ||
| ici 118551 | indanes | ||
| 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 | ||
| isoetharine | Isoetharine: Adrenergic beta-2 agonist used as bronchodilator for emphysema, bronchitis and asthma. | catecholamine | |
| isoproterenol | isoprenaline : A secondary amino compound that is noradrenaline in which one of the hydrogens attached to the nitrogen is replaced by an isopropyl group. A sympathomimetic acting almost exclusively on beta-adrenergic receptors, it is used (mainly as the hydrochloride salt) as a bronghodilator and heart stimulant for the management of a variety of cardiac disorders. Isoproterenol: Isopropyl analog of EPINEPHRINE; beta-sympathomimetic that acts on the heart, bronchi, skeletal muscle, alimentary tract, etc. It is used mainly as bronchodilator and heart stimulant. | catechols; secondary alcohol; secondary amino compound | beta-adrenergic agonist; bronchodilator agent; cardiotonic drug; sympathomimetic agent |
| 4-(4'-hydroxyphenyl)-amino-6,7-dimethoxyquinazoline | WHI P131: a quinazoline derivative, inhibitor of glioblastoma cell adhesion and migration | ||
| 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 |
| labetalol | 2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzamide : A member of the class of benzamides that is benzamide substituted by a hydroxy group at position 2 and by a 1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl group at position 5. labetalol : A diastereoisomeric mixture of approximately equal amounts of all four possible stereoisomers ((R,S)-labetolol, (S,R)-labetolol, (S,S)-labetalol and (R,R)-labetalol). It is an adrenergic antagonist used to treat high blood pressure. Labetalol: A salicylamide derivative that is a non-cardioselective blocker of BETA-ADRENERGIC RECEPTORS and ALPHA-1 ADRENERGIC RECEPTORS. | benzamides; benzenes; phenols; primary carboxamide; salicylamides; secondary alcohol; secondary amino compound | |
| 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 |
| 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 | |
| metaproterenol | 5-[1-hydroxy-2-(isopropanylamino)ethyl]benzene-1,3-diol : A member of the class of resorcinols bearing an additional 1-hydroxy-2-(isopropanylamino)ethyl substituent at position 5 of resorcinol itself. Metaproterenol: A beta-2 adrenergic agonist used in the treatment of ASTHMA and BRONCHIAL SPASM. orciprenaline : A racemate composed of equimolar amounts of (R)- and (S)-orciprenaline. Used (as its sulfate salt) to relax the airway muscles and improve breathing for patients suffering from asthma or bronchitis. | aralkylamino compound; phenylethanolamines; resorcinols; secondary alcohol; secondary amino compound | |
| metoprolol | metoprolol : A propanolamine that is 1-(propan-2-ylamino)propan-2-ol substituted by a 4-(2-methoxyethyl)phenoxy group at position 1. Metoprolol: A selective adrenergic beta-1 blocking agent that is commonly used to treat ANGINA PECTORIS; HYPERTENSION; and CARDIAC ARRHYTHMIAS. | aromatic ether; propanolamine; secondary alcohol; secondary amino compound | antihypertensive agent; beta-adrenergic antagonist; environmental contaminant; geroprotector; xenobiotic |
| nadolol | tetralins | ||
| 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 |
| oxaprozin | oxaprozin : A monocarboxylic acid that is a propionic acid derivative having a 4,5-diphenyl-1,3-oxazol-2-yl substituent at position 3. It is non-steroidal anti-inflammatory drug commonly used to relieve the pain and inflammatory responses associated with osteoarthritis and rheumatoid arthritis. Oxaprozin: An oxazole-propionic acid derivative, cyclooxygenase inhibitor, and non-steroidal anti-inflammatory drug that is used in the treatment of pain and inflammation associated with of OSTEOARTHRITIS; RHEUMATOID ARTHRITIS; and ARTHRITIS, JUVENILE. | 1,3-oxazoles; monocarboxylic acid | analgesic; non-steroidal anti-inflammatory drug |
| oxatomide | oxatomide : A member of the class of benzimidazoles that is 1,3-dihydro-2H-benzimidazol-2-one substituted by a 3-[4-(diphenylmethyl)piperazin-1-yl]propyl group at position 1. It is an anti-allergic drug. oxatomide: structure; an anti-allergic & an anti-asthmatic | benzimidazoles; diarylmethane; N-alkylpiperazine | anti-allergic agent; anti-inflammatory agent; geroprotector; H1-receptor antagonist; serotonergic antagonist |
| pd 158780 | aromatic amine; bromobenzenes; diamine; pyridopyrimidine; secondary amino compound | antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor | |
| pindolol | pindolol : A member of the class of indols which is the 2-hydroxy-3-(isopropylamino)propyl ether derivative of 1H-indol-4-ol. Pindolol: A moderately lipophilic beta blocker (ADRENERGIC BETA-ANTAGONISTS). It is non-cardioselective and has intrinsic sympathomimetic actions, but little membrane-stabilizing activity. (From Martindale, The Extra Pharmocopoeia, 30th ed, p638) | indoles; secondary amine | antiglaucoma drug; antihypertensive agent; beta-adrenergic antagonist; serotonergic antagonist; vasodilator agent |
| pyridoxal phosphate-6-azophenyl-2',4'-disulfonic acid | 5'-phosphopyridoxal-6-azobenzene-2,4-disulfonic acid : An arenesulfonic acid that is pyridoxal 5'-phosphate carrying an additional 2,4-disulfophenylazo substituent at position 6. pyridoxal phosphate-6-azophenyl-2',4'-disulfonic acid: a novel antagonist that selectively blocks P2 purinoceptor receptors; a useful tool to study co-transmission in tissues when ATP and coexisting neurotransmitters act in concert | arenesulfonic acid; azobenzenes; methylpyridines; monohydroxypyridine; organic phosphate; pyridinecarbaldehyde | purinergic receptor P2X antagonist |
| practolol | practolol : N-(4-Hydroxyphenyl)acetamide in which the hydrogen of the phenolic hydroxy group is substituted by a 3-(isopropylaminoamino)-2-hydroxypropyl group. A selective beta blocker, it has been used in the emergency treatment of cardiac arrhythmias. Practolol: A beta-1 adrenergic antagonist that has been used in the emergency treatment of CARDIAC ARRYTHMIAS. | acetamides; ethanolamines; propanolamine; secondary alcohol; secondary amino compound | anti-arrhythmia drug; beta-adrenergic antagonist |
| procaterol | Procaterol: A long-acting beta-2-adrenergic receptor agonist. | quinolines | |
| pronethalol | pronethalol: was heading 1964-94 (Prov 1964-66); NAPHTHYLISOPROTERENOL was see PRONETHALOL 1977-94; use ETHANOLAMINES to search PRONETHALOL 1966-94 | naphthalenes | |
| propafenone | propafenone : An aromatic ketone that is 3-(propylamino)propane-1,2-diol in which the hydrogen of the primary hydroxy group is replaced by a 2-(3-phenylpropanoyl)phenyl group. It is a class 1C antiarrhythmic drug with local anesthetic effects, and is used as the hydrochloride salt in the management of supraventricular and ventricular arrhythmias. Propafenone: An antiarrhythmia agent that is particularly effective in ventricular arrhythmias. It also has weak beta-blocking activity. | aromatic ketone; secondary alcohol; secondary amino compound | anti-arrhythmia drug |
| 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 |
| 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 | |
| salmeterol xinafoate | 2-(hydroxymethyl)-4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)phenol : A phenol having a hydroxymethyl group at C-2 and a 1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl group at C-4; derivative of phenylethanolamine. salmeterol : A racemate consisting of equal parts of (R)- and (S)-salmeterol. It is a potent and selective beta2-adrenoceptor agonist (EC50 = 5.3 nM). Unlike other beta2 agonists, it binds to the exo-site domain of beta2 receptors, producing a slow onset of action and prolonged activation. | ether; phenols; primary alcohol; secondary alcohol; secondary amino compound | |
| 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 |
| dpi 201-106 | DPI 201-106: structure given in first source | diarylmethane | |
| sotalol | sotalol : A sulfonamide that is N-phenylmethanesulfonamide in which the phenyl group is substituted at position 4 by a 1-hydroxy-2-(isopropylamino)ethyl group. It has both beta-adrenoreceptor blocking (Vaughan Williams Class II) and cardiac action potential duration prolongation (Vaughan Williams Class III) antiarrhythmic properties. It is used (usually as the hydrochloride salt) for the management of ventricular and supraventricular arrhythmias. Sotalol: An adrenergic beta-antagonist that is used in the treatment of life-threatening arrhythmias. | ethanolamines; secondary alcohol; secondary amino compound; sulfonamide | anti-arrhythmia drug; beta-adrenergic antagonist; environmental contaminant; xenobiotic |
| 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 |
| 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 |
| terbutaline | terbutaline : A member of the class of phenylethanolamines that is catechol substituted at position 5 by a 2-(tert-butylamino)-1-hydroxyethyl group. Terbutaline: A selective beta-2 adrenergic agonist used as a bronchodilator and tocolytic. | phenylethanolamines; resorcinols | anti-asthmatic drug; beta-adrenergic agonist; bronchodilator agent; EC 3.1.1.7 (acetylcholinesterase) inhibitor; hypoglycemic agent; sympathomimetic agent; tocolytic agent |
| 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 | |
| pirinixic acid | pirinixic acid: structure | aryl sulfide; organochlorine compound; pyrimidines | |
| 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 |
| lysergic acid diethylamide | lysergic acid diethylamide : An ergoline alkaloid arising from formal condensation of lysergic acid with diethylamine. Lysergic Acid Diethylamide: Semisynthetic derivative of ergot (Claviceps purpurea). It has complex effects on serotonergic systems including antagonism at some peripheral serotonin receptors, both agonist and antagonist actions at central nervous system serotonin receptors, and possibly effects on serotonin turnover. It is a potent hallucinogen, but the mechanisms of that effect are not well understood. | ergoline alkaloid; monocarboxylic acid amide; organic heterotetracyclic compound | dopamine agonist; hallucinogen; serotonergic agonist |
| 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. | ||
| isoproterenol hydrochloride | catechols | ||
| 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 |
| phenylephrine | phenylephrine : A member of the class of the class of phenylethanolamines that is (1R)-2-(methylamino)-1-phenylethan-1-ol carrying an additional hydroxy substituent at position 3 on the phenyl ring. Phenylephrine: An alpha-1 adrenergic agonist used as a mydriatic, nasal decongestant, and cardiotonic agent. | phenols; phenylethanolamines; secondary amino compound | alpha-adrenergic agonist; cardiotonic drug; mydriatic agent; nasal decongestant; protective agent; sympathomimetic agent; vasoconstrictor agent |
| 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 |
| phenidone | phenidone: photographic developer; RN given refers to parent cpd; structure | ||
| 1,3-ditolylguanidine | 1,3-ditolylguanidine: structure given in first source; a selective ligand for the sigma binding sites in the brain | toluenes | |
| 3-hydroxybenzoic acid | 3-hydroxybenzoic acid : A monohydroxybenzoic acid that is benzoic acid substituted by a hydroxy group at position 3. It has been isolated from Taxus baccata. It is used as an intermediate in the synthesis of plasticisers, resins, pharmaceuticals, etc. 3-hydroxybenzoic acid: RN given refers to parent cpd | monohydroxybenzoic acid | bacterial metabolite; plant metabolite |
| ergotamine | ergotamine : A peptide ergot alkaloid that is dihydroergotamine in which a double bond replaces the single bond between positions 9 and 10. Ergotamine: A vasoconstrictor found in ergot of Central Europe. It is a serotonin agonist that has been used as an oxytocic agent and in the treatment of MIGRAINE DISORDERS. | peptide ergot alkaloid | alpha-adrenergic agonist; mycotoxin; non-narcotic analgesic; oxytocic; serotonergic agonist; vasoconstrictor agent |
| indopan | alpha-methyltryptamine : A tryptamine derivative having a methyl substituent at the alpha-position. indopan: RN given refers to parent cpd without isomeric designation | tryptamines | |
| 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 |
| osthol | osthol: from Cnidium monnieri and Angelica pubescens (both Apiaceae); structure given in first source | botanical anti-fungal agent; coumarins | metabolite |
| allyl sulfide | allyl sulfide: essence of garlic; inhibits CYP2E1 | organic sulfide | |
| Berberine chloride (TN) | organic molecular entity | ||
| n-methyllaurotetanine | N-methyllaurotetanine: structure in first source | ||
| dexpropranolol | propranolol | ||
| lisuride | Lisuride: An ergot derivative that acts as an agonist at dopamine D2 receptors (DOPAMINE AGONISTS). It may also act as an antagonist at dopamine D1 receptors, and as an agonist at some serotonin receptors (SEROTONIN RECEPTOR AGONISTS). | monocarboxylic acid amide | antidyskinesia agent; antiparkinson drug; dopamine agonist; serotonergic agonist |
| 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 |
| 1-(3-chloro-5-benzo[b][1]benzoxepinyl)-4-methylpiperazine | N-alkylpiperazine; organic heterotricyclic compound | ||
| timolol | (S)-timolol (anhydrous) : The (S)-(-) (more active) enantiomer of timolol. A beta-adrenergic antagonist, both the hemihydrate and the maleate salt are used in the mangement of glaucoma, hypertension, angina pectoris and myocardial infarction, and for the prevention of migraine. | timolol | anti-arrhythmia drug; antiglaucoma drug; antihypertensive agent; beta-adrenergic antagonist |
| dobutamine | dobutamine : A catecholamine that is 4-(3-aminobutyl)phenol in which one of the hydrogens attached to the nitrogen is substituted by a 2-(3,4-dihydroxyphenyl)ethyl group. A beta1-adrenergic receptor agonist that has cardiac stimulant action without evoking vasoconstriction or tachycardia, it is used as the hydrochloride to increase the contractility of the heart in the management of acute heart failure. Dobutamine: A catecholamine derivative with specificity for BETA-1 ADRENERGIC RECEPTORS. It is commonly used as a cardiotonic agent after CARDIAC SURGERY and during DOBUTAMINE STRESS ECHOCARDIOGRAPHY. | catecholamine; secondary amine | beta-adrenergic agonist; cardiotonic drug; sympathomimetic agent |
| zinterol | |||
| sq-11725 | nadolol : Nadolol is a diastereoisomeric mixture consisting of equimolar amounts of the four possible 2,3-cis-isomers of 5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol. Nadolol: A non-selective beta-adrenergic antagonist with a long half-life, used in cardiovascular disease to treat arrhythmias, angina pectoris, and hypertension. Nadolol is also used for MIGRAINE DISORDERS and for tremor. | ||
| levobunolol | levobunolol : A cyclic ketone that is 3,4-dihydronaphthalen-1-one substituted at position 5 by a 3-(tert-butylamino)-2-hydroxypropoxy group (the S-enantiomer). A non-selective beta-adrenergic antagonist used (as its hydrochloride salt) for treatment of glaucoma. Levobunolol: The L-Isomer of bunolol. | aromatic ether; cyclic ketone; propanolamine | antiglaucoma drug; beta-adrenergic antagonist |
| triciribine phosphate | |||
| bopindolol | 1-(tert-butylamino)-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-yl benzoate : A methylindole that is 2-methyl-1H-indol-4-ol in which the hydrogen of the hydroxy group is replaced by a 2-(benzoyloxy)-3-(tert-butylamino)propyl group. bopindolol : A racemate comprising of equal amounts of (R)-bopindolol and (S)-bopindolol. It is a non-selective antagonist of beta1- and beta2-adrenoceptors and a prodrug in which the ester group is hydrolysed to form the corresponding hydroxy derivative. bopindolol: RN given refers to cpd without isomeric designation | aromatic ether; benzoate ester; methylindole; secondary amino compound | |
| 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. | ||
| 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 |
| flestolol | flestolol: short-acting beta blockader | ||
| ractopamine | 4-(1-hydroxy-2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)phenol : A secondary amino compound that is 4-(2-amino-1-hydroxyethyl)phenol in which one of the hydrogens attached to the nitrogen is replaced by a 4-(p-hydroxyphenyl)butan-2-yl group. ractopamine : A diastereoisomeric mixture of approximately equal amounts of all four possible diastereoisomers of 4-(1-hydroxy-2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)phenol. A beta-adrenergic agonist, it is used (generally as the hydrochloride salt) as a feed additive for use in pigs and other livestock to promote protein deposition, resulting in leaner meat. The R,R diastereoisomer, butopamine, is responsible for most of the leanness-enhancing effects. While use of ractopamine has been banned in over 120 countries including throughout the EU, in the US it used in an estimated 80% of all beef, pork and turkey production. ractopamine: veterinary growth stimulant | benzyl alcohols; polyphenol; secondary alcohol; secondary amino compound | |
| sematilide | sematilide: RN refers to HCl; structure given in first source | ||
| 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 | ||
| (S)-betaxolol | (S)-betaxolol : The (S)-enantiomer of betaxolol. | betaxolol | |
| 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 | ||
| propranolol hydrochloride | Inderex: combination of above cpds; used in treatment of hypertension | hydrochloride | |
| 4-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol | stilbenoid | ||
| carmoterol | carmoterol: CHF4226.01 and CHF4232.01 are diastereoisomers; structure in first source | ||
| ursolic acid | hydroxy monocarboxylic acid; pentacyclic triterpenoid | geroprotector; plant metabolite | |
| medicagenic acid | medicagenic acid: aglycone constituent of lucerne saponins, upon which their fungastatic & hemolytic activity depends | triterpenoid | |
| 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 |
| sotalol hydrochloride | sotalol hydrochloride : A hydrochloride salt that is the monohydrochloride of sotalol. It has both beta-adrenoreceptor blocking (Vaughan Williams Class II) and cardiac action potential duration prolongation (Vaughan Williams Class III) antiarrhythmic properties. It is used (usually as the hydrochloride salt) for the management of ventricular and supraventricular arrhythmias. | hydrochloride | anti-arrhythmia drug; beta-adrenergic antagonist |
| dioxadrol | dioxadrol: See also records for d- and l-forms which are referred to as dexoxadrol and levoxadrol, respectfully | diarylmethane | |
| talinolol | ureas | ||
| 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 |
| 1-(4-pyridyl)piperazine | 1-(4-pyridyl)piperazine: structure in first source | ||
| labetalol hydrochloride | salicylamides | ||
| carazolol | carazolol: RN given refers to parent cpd without isomeric designation; structure | carbazoles | |
| prifelone | prifelone: structure given in first source | aromatic ketone | |
| ubenimex | ubenimex: growth inhibitor | ||
| honokiol | biphenyls | ||
| 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 | |||
| 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 | |
| hederagenin | dihydroxy monocarboxylic acid; pentacyclic triterpenoid; sapogenin | plant metabolite | |
| 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 |
| 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 |
| alpha,beta-methyleneadenosine 5'-triphosphate | alpha,beta-methyleneadenosine 5'-triphosphate: do not confuse with beta,gamma-methylene ATP; RN given refers to parent cpd | nucleoside triphosphate analogue | |
| uvaol | uvaol: from Vauquelinia corymbosa (Rosaceae) | triterpenoid | metabolite |
| methyl lithocholate | methyl lithocholate: RN given refers to (3alpha,5beta)-isomer | ||
| dehydroabietic acid | dehydroabietate : A monocarboxylic acid anion that is the conjugate base of dehydroabietic acid, obtained by deprotonation of the carboxy group. dehydroabietic acid : An abietane diterpenoid that is abieta-8,11,13-triene substituted at position 18 by a carboxy group. dehydroabietic acid: major aquatic toxicant in effluent of pulp and paper mills | abietane diterpenoid; carbotricyclic compound; monocarboxylic acid | allergen; metabolite |
| 8-mercaptoquinoline | 8-mercaptoquinoline: structure given in first source | ||
| rapanone | rapanone: antiparasitic agent from Rapanea; structure similar to embelin | dihydroxy-1,4-benzoquinones | |
| erythrodiol | diol; pentacyclic triterpenoid; primary alcohol; secondary alcohol | plant metabolite | |
| 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 |
| u 74006f | tirilazad: a lazaroid; potent inhibitor of iron-dependent lipid peroxidation; has shown excellent activity in in vivo models of experimental central nervous system trauma & ischemia; structure given in first source; tradename Freedox | corticosteroid hormone | |
| glycolithocholic acid | glycolithocholic acid : The glycine conjugate of lithocholic acid. glycolithocholic acid: RN given refers to (3alpha,5beta)-isomer | bile acid glycine conjugate; N-acylglycine | |
| asiatic acid | monocarboxylic acid; pentacyclic triterpenoid; triol | angiogenesis modulating agent; metabolite | |
| pramipexole | pramipexole : A member of the class of benzothiazoles that is 4,5,6,7-tetrahydro-1,3-benzothiazole in which the hydrogens at the 2 and 6-pro-S-positions are substituted by amino and propylamino groups, respectively. Pramipexole: A benzothiazole derivative and dopamine agonist with antioxidant properties that is used in the treatment of PARKINSON DISEASE and RESTLESS LEGS SYNDROME. | benzothiazoles; diamine | antidyskinesia agent; antiparkinson drug; dopamine agonist; radical scavenger |
| sb 204070a | |||
| pd 142893 | PD 142893: functional antagonist of endothelin-stimulated vasoconstriction | ||
| benzyl 2-naphthyl ether | benzyl 2-naphthyl ether: structure in first source | ||
| levalbuterol | Levalbuterol: The R-isomer of albuterol. | albuterol | |
| gefitinib | aromatic ether; monochlorobenzenes; monofluorobenzenes; morpholines; quinazolines; secondary amino compound; tertiary amino compound | antineoplastic agent; epidermal growth factor receptor antagonist | |
| ici 89406 | ICI 89406: RN given refers to parent cpd | ureas | |
| 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; | ||
| 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 |
| lestaurtinib | indolocarbazole | ||
| sr 11237 | SR 11237: structure given in first source | ||
| hx 600 | HX 600: structure given in first source | ||
| l 656224 | L 656224: structure given in first source | ||
| rg 6866 | RG 6866: structure given in first source | ||
| bwa 137c | |||
| 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 | ||
| sc 53116 | SC 53116: serotonin agonist; pyrrolizidine cpd but not alkaloid; structure given in first source | ||
| zm 230487 | ZM 230487: a 5-lipoxygenase inhibitor | ||
| ml-3000 | |||
| 6-(1,2,3,4-tetrahydro-1,1,4,4-tetramethyl-6-naphthyl)-2-naphthalenecarboxylic acid | 6-(1,2,3,4-tetrahydro-1,1,4,4-tetramethyl-6-naphthyl)-2-naphthalenecarboxylic acid: reverses keratinization process in hamster tracheal organ culture; inhibits induction of ornithine decarboxylase; structure & RN given in first source; RN not in Chemline 12/5/83 | ||
| 5-nitro-2'-deoxyuridine | |||
| 3',4'-dihydroxyflavone | 3',4'-dihydroxyflavone: inhibitors of arachidonic acid peroxidation | ||
| perifosine | ammonium betaine; phospholipid | EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor | |
| 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 | |
| ruboxistaurin | ruboxistaurin: inhibits protein kinase C beta; structure in first source | ||
| 4-methoxyhonokiol | 4-methoxyhonokiol: an NSAID isolated from Magnolia obovata; structure in first source | ||
| moracin c | benzofurans | ||
| cyanopindolol | indoles | ||
| xamoterol | Xamoterol: A phenoxypropanolamine derivative that is a selective beta-1-adrenergic agonist. | morpholines | |
| 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 | ||
| 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 |
| 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 |
| ici 211965 | ICI 211965: structure given in first source | ||
| 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 | |
| miconidin | miconidin: found in Primula; a precursor to primin; inhibits growth in Trypanosoma cruzi | ||
| 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 | |
| enzastaurin | indoles; maleimides | ||
| erlotinib | aromatic ether; quinazolines; secondary amino compound; terminal acetylenic compound | antineoplastic agent; epidermal growth factor receptor antagonist; protein kinase inhibitor | |
| nantenine, (+-)-isomer | |||
| sibenadet | sibenadet: structure in first source | ||
| lapatinib | furans; organochlorine compound; organofluorine compound; quinazolines | antineoplastic agent; tyrosine kinase 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 | |
| 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 |
| 7-dehydrocholesterol | 3beta-hydroxy-Delta(5)-steroid; 3beta-sterol; cholestanoid; Delta(5),Delta(7)-sterol | human metabolite; mouse 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 |
| taurolithocholic acid | taurolithocholic acid : The bile acid taurine conjugate of lithocholic acid. Taurolithocholic Acid: A bile salt formed in the liver from lithocholic acid conjugation with taurine, usually as the sodium salt. It solubilizes fats for absorption and is itself absorbed. It is a cholagogue and choleretic. | bile acid taurine conjugate; monocarboxylic acid amide | human metabolite |
| isopimaric acid | isopimaric acid: isolated from the bark of Illicium jadifengpi | carbotricyclic compound; diterpenoid; monocarboxylic acid | |
| 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 |
| 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 |
| phenylalanine arginine beta-naphthylamide | phenylalanine arginine beta-naphthylamide: a drug efflux pump inhibitor; structure in first source | peptide | |
| L-isoprenaline | L-isoprenaline : An optically active phenylethanolamine compound having an isopropyl substituent attached to the nitrogen atom. | catecholamine; phenylethanolamines | beta-adrenergic agonist; sympathomimetic agent |
| darifenacin | darifenacin : 2-[(3S)-1-Ethylpyrrolidin-3-yl]-2,2-diphenylacetamide in which one of the hydrogens at the 2-position of the ethyl group is substituted by a 2,3-dihydro-1-benzofuran-5-yl group. It is a selective antagonist for the M3 muscarinic acetylcholine receptor, which is primarily responsible for bladder muscle contractions, and is used as the hydrobromide salt in the management of urinary incontinence. | 1-benzofurans; monocarboxylic acid amide; pyrrolidines | antispasmodic drug; muscarinic antagonist |
| trichostatin a | trichostatin A: chelates zinc ion in the active site of histone deacetylases, resulting in preventing histone unpacking so DNA is less available for transcription; do not confuse with TRICHOSANTHIN which is a protein; found in STREPTOMYCES | antibiotic antifungal agent; hydroxamic acid; trichostatin | bacterial metabolite; EC 3.5.1.98 (histone deacetylase) inhibitor; geroprotector |
| 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 |
| docosahexaenoate | all-cis-docosa-4,7,10,13,16,19-hexaenoic acid : A docosahexaenoic acid having six cis-double bonds at positions 4, 7, 10, 13, 16 and 19. docosahexaenoate : A polyunsaturated fatty acid anion that is the conjugate base of docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. docosahexaenoic acid : Any C22 polyunsaturated fatty acid containing six double bonds. efalex: a mixture of fish oil and primrose oil; used as a high-docosahexaenoic acid fatty acid supplement | docosahexaenoic acid; omega-3 fatty acid | algal metabolite; antineoplastic agent; Daphnia tenebrosa metabolite; human metabolite; mouse metabolite; nutraceutical |
| 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 |
| pd 173955 | PD 173955: inhibits src family-selective tyrosine kinase; structure in first source | aryl sulfide; dichlorobenzene; methyl sulfide; pyridopyrimidine | tyrosine kinase inhibitor |
| gw 3965 | GW 3965: a liver X receptor ligand | diarylmethane | |
| t0901317 | T0901317: an LXRalpha and LXRbeta agonist | ||
| 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 |
| 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 | ||
| 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 |
| sulfolithocholic acid | lithocholic acid sulfate : A steroid sulfate that is lithocholic acid in which the hydroxy hydrogen at position 3 has been replaced by a sulfo group. sulfolithocholic acid: RN refers to (3alpha,5beta)-isomer | steroid sulfate | |
| 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 |
| 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 |
| 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 |
| 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 |
| s 1033 | (trifluoromethyl)benzenes; imidazoles; pyridines; pyrimidines; secondary amino compound; secondary carboxamide | anticoronaviral agent; antineoplastic agent; tyrosine kinase inhibitor | |
| 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 |
| (S)-(-)-pindolol | pindolol | ||
| ritodrine | (1S,2R)-ritodrine : A 4-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol that has (1S,2R)-configuration. | 4-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol | |
| caffeic acid | trans-caffeic acid : The trans-isomer of caffeic acid. | caffeic acid | geroprotector; mouse metabolite |
| 2-methoxy-6-[[(1-methyl-2-benzimidazolyl)amino]methyl]phenol | methoxybenzenes; phenols | ||
| 4-(4-(4-chloro-phenyl)thiazol-2-ylamino)phenol | substituted aniline | ||
| 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 |
| 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 |
| xl147 | aromatic amine; benzothiadiazole; quinoxaline derivative; sulfonamide | antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor | |
| 2,5-dimethoxybenzenesulfonic acid (1,3-dioxo-2-isoindolyl) ester | phthalimides | ||
| 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 | |
| 8-azidoadenosine 5'-triphosphate | |||
| 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 |
| sr 11217 | SR 11217: structure given in first source | ||
| 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 |
| 6-thioinosine-5'-triphosphate | organic molecule | ||
| 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 | |
| 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 | |||
| bigelovin | bigelovin : A sesquiterpene lactone that is 3,3a,4,4a,7a,8,9,9a-octahydroazuleno[6,5-b]furan-2,5-dione substituted by methyl groups at positions 4a and 8, a methylidene group at position 3 and an acetoxy group at position 4. Isolated from Inula hupehensis, it exhibits antineoplastic activity. bigelovin: a potent cytotoxic sesquiterpene lactone from Inula sp.; structure given in first source; RN refers to (3aR-(3aalpha,4alpha,4abeta,7aalpha,8alpha,9abeta))-isomer | acetate ester; cyclic ketone; gamma-lactone; organic heterotricyclic compound; sesquiterpene lactone | antineoplastic agent; apoptosis inducer; immunomodulator; plant metabolite |
| 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 |
| arformoterol | arformoterol : An N-[2-hydroxy-5-(1-hydroxy-2-{[1-(4-methoxyphenyl)propan-2-yl]amino}ethyl)phenyl]formamide in which both of the stereocentres have R configuration. The active enantiomer of formoterol, it is administered by inhalation (generally as the tartrate salt) as a direct-acting sympathomimetic and bronchodilator for the treatment of chronic obstructive pulmonary disease (any progressive respiratory disease that makes it harder to breathe over time, such as chronic bronchitis and emphysema). | N-[2-hydroxy-5-(1-hydroxy-2-{[1-(4-methoxyphenyl)propan-2-yl]amino}ethyl)phenyl]formamide | anti-asthmatic drug; beta-adrenergic agonist; bronchodilator agent |
| ru 42173 | RU 42173: structure given in first source | benzazepine | |
| via 2291 | atreleuton: structure given in first source | ||
| sb-224289 | SB 224289 : A member of the class of benzamides obtained by formal condensation of the carboxy group of 2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-carboxylic acid with the secondary amino group of 1'-methyl-6,7-dihydro-5H-spiro[furo[2,3-f]indole-3,4'-piperidine]. Selective 5-HT1B receptor antagonist (pKi = 8.2). Displays >60-fold selectivity over 5-HT1D, 5-HT1A, 5-HT1E, 5-HT1F, 5-HT2A and 5-HT2C receptors in radioligand binding and functional assays. Centrally active following oral administration in vivo. | 1,2,4-oxadiazole; azaspiro compound; benzamides; organic heterotetracyclic compound | serotonergic antagonist |
| 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 |
| 1-phenyl-2-[[4-(trifluoromethyl)phenyl]methylthio]imidazole | imidazoles | ||
| 3-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione | piperazines; pyrimido-indole | ||
| 3-hydroxy-2-methyl-4h-pyran-4-thione | 3-hydroxy-2-methyl-4H-pyran-4-thione: inhibits Bla2 beta-lactamase; structure in first source | ||
| 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 |
| mrs2159 | MRS2159: an antagonist of both P2X1 and P2X7 receptors | ||
| 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 | |
| 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 |
| 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 | |
| calcitriol | dihydroxy-vitamin D3: as a major in vitro metabolite of 1alpha,25-dihydroxyvitamin D3, produced in primary cultures of neonatal human keratinocytes | D3 vitamins; hydroxycalciol; triol | antineoplastic agent; antipsoriatic; bone density conservation agent; calcium channel agonist; calcium channel modulator; hormone; human metabolite; immunomodulator; metabolite; mouse metabolite; nutraceutical |
| scopoletin | hydroxycoumarin | plant growth regulator; 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 |
| vitamin d 2 | Ergocalciferols: Derivatives of ERGOSTEROL formed by ULTRAVIOLET RAYS breaking of the C9-C10 bond. They differ from CHOLECALCIFEROL in having a double bond between C22 and C23 and a methyl group at C24. vitamin D2 : A vitamin D supplement and has been isolated from alfalfa. | hydroxy seco-steroid; seco-ergostane; vitamin D | bone density conservation agent; nutraceutical; plant metabolite; rodenticide |
| cholecalciferol | calciol : A hydroxy seco-steroid that is (5Z,7E)-9,10-secocholesta-5,7,10(19)-triene in which the pro-S hydrogen at position 3 has been replaced by a hydroxy group. It is the inactive form of vitamin D3, being hydroxylated in the liver to calcidiol (25-hydroxyvitamin D3), which is then further hydroxylated in the kidney to give calcitriol (1,25-dihydroxyvitamin D3), the active hormone. Cholecalciferol: Derivative of 7-dehydroxycholesterol formed by ULTRAVIOLET RAYS breaking of the C9-C10 bond. It differs from ERGOCALCIFEROL in having a single bond between C22 and C23 and lacking a methyl group at C24. | D3 vitamins; hydroxy seco-steroid; seco-cholestane; secondary alcohol; steroid hormone | geroprotector; human metabolite |
| kaempferol | 7-hydroxyflavonol; flavonols; tetrahydroxyflavone | antibacterial agent; geroprotector; human blood serum metabolite; human urinary metabolite; human xenobiotic metabolite; plant metabolite | |
| 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 |
| montelukast | montelukast: a leukotriene D4 receptor antagonist | aliphatic sulfide; monocarboxylic acid; quinolines | anti-arrhythmia drug; anti-asthmatic drug; leukotriene antagonist |
| clothiapine | maleate salt | ||
| 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 | |
| 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 |
| 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 | |
| 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 |
| nk 104 | pitavastatin calcium : The calcium salt of pitavastatin. Used for treatment of hypercholesterolemia (elevated levels of cholesterol in the blood) on patients unable to sufficiently lower their cholesterol levels by diet and exercise. | calcium salt; statin (synthetic) | antioxidant |
| hyodeoxycholic acid | hyodeoxycholic acid : A member of the class of 5beta-cholanic acids that is (5beta)-cholan-24-oic acid substituted by alpha-hydroxy groups at positions 3 and 6. hyodeoxycholic acid: differs from deoxycholic acid in that the 6 alpha-OH is in the 12 position in the former; RN given refers to (3alpha,5beta,6alpha)-isomer | 5beta-cholanic acids; 6alpha,20xi-murideoxycholic acid; bile acid; C24-steroid | human metabolite; mouse metabolite |
| 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 |
| lg 100567 | ALRT 1550: ALRT1550 is (2E,4E,6E)-isomer; LG100567 is (2E,4E,6Z)-isomer; structure given in first source | ||
| 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 |
| fenretinide | 4-hydroxyphenyl retinamide : A retinoid obtained by formal condensation of the carboxy group of all-trans retinoic acid and the anilino group of 4-hydroxyaniline. Synthetic retinoid agonist. Antiproliferative, antioxidant and anticancer agent with a long half-life in vivo. Apoptotic effects appear to be mediated by a mechanism distinct from that of 'classical' retinoids. Fenretinide: A synthetic retinoid that is used orally as a chemopreventive against prostate cancer and in women at risk of developing contralateral breast cancer. It is also effective as an antineoplastic agent. | monocarboxylic acid amide; retinoid | antineoplastic agent; antioxidant |
| calcipotriene | cyclopropanes; hydroxy seco-steroid; seco-cholestane; secondary alcohol; triol | antipsoriatic; drug allergen | |
| 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 |
| pd 180970 | PD 180970: inhibits p210(Bcr-Abl) tyrosine kinase; structure in first source | ||
| 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. | ||
| pd 166285 | |||
| cl 316243 | disodium (R,R)-5-(2-((2-(3-chlorophenyl)-2-hydroxyethyl)-amino)propyl)-1,3-benzodioxole-2,3-dicarboxylate: structure given in first source | ||
| kn 62 | KN 62: inhibitor of Ca/calmodulin-dependent protein kinase II | piperazines | |
| 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 | |
| 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 |
| 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 | |
| n,n'-dimethyl-n,n'-bis(mercaptoacetyl)hydrazine | N,N'-dimethyl-N,N'-bis(mercaptoacetyl)hydrazine: used to reduce disulfide bonds; structure in first source | ||
| 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 | ||
| (6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid | (6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid : A dihydroxy monocarboxylic acid that is N-isopropylindole which is substituted at position 3 by a p-fluorophenyl group and at position 2 by a 6-carboxy-3,5-dihydroxyhex-1-en-1-yl group. It has four possible diastereoisomers. | dihydroxy monocarboxylic acid; indoles; organofluorine compound | |
| 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 | |
| ici 118551 | ICI 118551 : An indane substituted at position 7 by a methyl group and at position 4 by a 3-(isopropylamino)-2-hydroxybutoxy group (the 2R,3S-diastereomer). ICI 118551: RN given refers to (R*,R*)-(+-)-isomer; structure in first source; ICI 111581 is hydrochloride of ICI 118551 | aromatic ether; indanes; secondary alcohol; secondary amino compound | beta-adrenergic antagonist |
| tiotropium | tiotropium : A quaternary ammonium ion obtained by methylation of the tertiary amino group of (1alpha,2beta,4beta,5alpha,7beta)-7-[(hydroxydi-2-thienylacetyl)oxy]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane. Used (in the form of the bromide hydrate) for maintenance treatment of airflow obstruction in patients with chronic obstructive pulmonary disease. | ||
| vx680 | N-arylpiperazine | ||
| phentolamine | |||
| 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 |
| agn 191659 | AGN 191659: a retinoid x receptor pan-agonist; structure in first source | ||
| maxacalcitol | maxacalcitol: structure given in first source | organic molecular entity | |
| cyc 116 | 4-methyl-5-(2-(4-morpholinophenylamino)pyrimidin-4-yl)thiazol-2-amine: an aurora kinase inhibitor; structure in first source | ||
| al 3264 | AL 3264: structure given in first source | ||
| agn 191701 | AGN 191701: retinoid X receptors agonist; RN refers to (E)-isomer; structure given in first source | ||
| bwa 4c | |||
| kme 4 | KME 4: structure given in first source | ||
| 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 |
| valerenic acid | valerenic acid : A monocarboxylic acid that is 2-methylprop-2-enoic acid which is substituted at position 3 by a 3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl group. A bicyclic sesquiterpenoid constituent of the essential oil of the Valerian plant. valerenic acid: a saturated oplopanone type indene from Valeriana officinalis | carbobicyclic compound; monocarboxylic acid; sesquiterpenoid | GABA modulator; plant metabolite; sedative; volatile oil component |
| everolimus | cyclic acetal; cyclic ketone; ether; macrolide lactam; primary alcohol; secondary alcohol | anticoronaviral agent; antineoplastic agent; geroprotector; immunosuppressive agent; mTOR inhibitor | |
| lg100754 | LG 100754: retinoic acid receptors antagonist & agonist; a mixed function retinoid whose activity is dimer-selective; structure given in first source | ||
| 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 |
| axitinib | aryl sulfide; benzamides; indazoles; pyridines | antineoplastic agent; tyrosine kinase inhibitor; vascular endothelial growth factor receptor antagonist | |
| hylin | |||
| cgp 12177a | |||
| dihydrexidine | phenanthridines | ||
| 7-hydroxy-2-n,n-dipropylaminotetralin, (r)-isomer | |||
| ici 215001 | ICI 215001: active metabolite of ICI D7114; no other info avail 9/92 | monocarboxylic acid | |
| temsirolimus | macrolide lactam | ||
| nps2143 | |||
| pd 184352 | 2-(2-chloro-4-iodophenylamino)-N-cyclopropylmethoxy-3,4-difluorobenzamide: inhibits MAP kinase kinase; structure in first source | aminobenzoic acid | |
| indacaterol | indacaterol : A monohydroxyquinoline that consists of 5-[(1R)-2-amino-1-hydroxyethyl]-8-hydroxyquinolin-2-one having a 5,6-diethylindan-2-yl group attached to the amino function. Used as the maleate salt for treatment of chronic obstructive pulmonary disease. indacaterol: a beta2 adrenoceptor agonist; indacaterol is the (R)-isomer; structure in first source | indanes; monohydroxyquinoline; quinolone; secondary alcohol; secondary amino compound | beta-adrenergic agonist; bronchodilator agent |
| 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 | |
| loa | lithocholic acid acetate: structure in first source | ||
| calcitroic acid | calcitroic acid : A hydroxycalciol that is calcidiol in which the pro-S hydrogen of calcidiol is replaced by a hydroxy group and the C-23/C-27 unit is replaced by a carboxy group. calcitroic acid: structure | hydroxycalciol | |
| tei 9647 | TEI 9647: a 1alpha,25-dihydroxyvitamin D3 antagonist; TEI-9647 is the (23S)-isomer, and TEI-9648 is the (23R)-isomer; structure in first source | vitamin D | |
| pri-2205 | |||
| az 11645373 | AZ 11645373: InChIKey: VQEHBLGYANQWEA-UHFFFAOYSA-N | ||
| av 412 | |||
| zk 168281 | ZK 168281: structure in first source | vitamin D | |
| telatinib | |||
| 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 | |
| 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 |
| 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 |
| l 755507 | L 755507: a benzenesulfonamide derivative; structure in first source | ||
| brl 37344 | BRL 37344: SB 206606 is the (R,R)-isomer | monocarboxylic acid | |
| 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 |
| nrx 194204 | IRX4204: retinoid X receptor (RXR) agonist; structure in first source | ||
| agn 194204 | AGN 194204: a retinoid X receptor ligand; structure in first source | ||
| ripasudil | isoquinolines | ||
| osi 930 | OSI 930: inhibits both receptor tyrosine kinase Kit and kinase insert domain receptor; structure in first source | aromatic amide | |
| ki 20227 | |||
| 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 |
| bms453 | BMS 189453: structure in first source BMS-453 : A member of the class of dihydronaphthalenes that is 1,2-dihydronaphthalene which is substituted at positions 1, 1, 4, and 6 by methyl, methyl, phenyl, and 2-(p-carboxyphenyl)vinyl groups, respectively (the E isomer). It is a potent retinoic acid receptor gamma (RARbeta) agonist that acts as an antagonist against RARalpha and RARgamma. | benzoic acids; dihydronaphthalenes; stilbenoid | retinoic acid receptor alpha antagonist; retinoic acid receptor beta agonist; retinoic acid receptor gamma antagonist; teratogenic agent |
| 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 |
| solabegron | solabegron : A carboxybiphenyl that is [biphenyl]-3-carboxylic acid carrying a (2-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}ethyl)nitrilo group at the 3' position. A selective beta3-adrenergic receptor agonist currently in clinical development for the treatment of overactive bladder and irritable bowel syndrome. solabegron: GW-427353 is the (R)-isomer; | carboxybiphenyl; monochlorobenzenes; secondary alcohol; secondary amino compound; substituted aniline | beta-adrenergic agonist |
| hmn-214 | (E)-4-(2-(2-(N-acetyl-N-(4-methoxybenzenesulfonyl)amino)stilbazole)) 1-oxide: an antineoplastic agent; structure in first source | ||
| hx 630 | HX 630: a retinoid X receptor ligand that functions as both an RAR synergist and peroxisome proliferator-activated receptor gamma synergist; structure in first source | ||
| gw 4064 | stilbenoid | ||
| uab 30 | |||
| 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 | |
| hki 272 | nitrile; quinolines | antineoplastic agent; tyrosine kinase inhibitor | |
| 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 | ||
| zk159222 | ZK159222: a 25-carboxylic ester analog of 1alpha-25-dihydroxyvitamin D3; structure in first source | vitamin D | |
| 4-n-butyl-1-(4-(2-methylphenyl)-4-oxo-1-butyl)-piperidine hydrogen chloride | |||
| sr 11302 | SR 11302: structure given in first source SR11302 : A retinoid that is all-trans-retinoic acid in which the methyl group at position 9 is replaced by a 4-methylphenyl group. It is an inhibitor of activator protein-1 which exhibits antitumour effects in vivo. | alpha,beta-unsaturated monocarboxylic acid; retinoid; toluenes | antineoplastic agent; AP-1 antagonist |
| trantinterol | trantinterol: beta(2)-adrenoceptor agonist, structure in first source | ||
| l 748,337 | L 748,337: a huamn beta3-adrenergic receptor antagonist; structure in first source | ||
| 3'-hydroxypterostilbene | 3'-hydroxypterostilbene: an apoptosis-inducing agent; 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 |
| 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 |
| 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 | |
| 77-lh-28-1 | 77-LH-28-1: a CNS penetrant, selective M1 muscarinic receptor agonist, structure in first source | ||
| 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 |
| sb-649915 | SB-649915: potent 5-HT1A and 5-HT1B autoreceptor antagonist and 5-HT re-uptake 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 | |
| az10606120 | AZ10606120: a P2X7 receptor antagonist | ||
| 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 | |
| l 764646 | |||
| 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 | |
| batefenterol | batefenterol: a bronchodilator | ||
| tg100-115 | 3,3'-(2,4-diaminopteridine-6,7-diyl)diphenol: for treatment of ischemia reperfusion injury; structure in first source | pteridines | |
| cc 401 | CC 401: an anthrapyrazolone | pyrazoles; ring assembly | |
| bms 599626 | |||
| 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 | |
| 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 |
| conocarpan | conocarpan: RN given for (2R-(2alpha,3beta,5(E))-isomer; from the roots of Krameria tomentosa (Krameriaceae); structure in first source | ||
| 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 | |
| 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 | ||
| 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 | |
| mp470 | N-arylpiperazine | ||
| rgb 286638 | |||
| 5-hydroxy-2-n,n-dipropylaminotetralin, (s)-isomer | |||
| 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 | ||
| nvp-ast487 | NVP-AST487: antineoplastic; a RET kinase inhibitor that blocks growth and calcitonin gene expression through distinct mechanisms in medullary thyroid cancer cells | ||
| kw 2449 | KW 2449: has both multikinase inhibitory activity and antineoplastic activity; structure in first source | ||
| naluzotan | naluzotan: an antidepressant and anti-anxiety agent; structure in first source | ||
| danusertib | piperazines | ||
| nvp-aew541 | |||
| 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 |
| olodaterol | aromatic ether; benzoxazine; phenols; secondary alcohol; secondary amino compound | beta-adrenergic agonist; bronchodilator agent | |
| 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 | ||
| dorsomorphin | dorsomorphin : A pyrazolopyrimidine that is pyrazolo[1,5-a]pyrimidine which is substituted at positions 3 and 6 by pyridin-4-yl and p-[2-(piperidin-1-yl)ethoxy]phenyl groups, respectively. It is a potent, selective, reversible, and ATP-competitive inhibitor of AMPK (AMP-activated protein kinase, EC 2.7.11.31) and a selective inhibitor of bone morphogenetic protein (BMP) signaling. dorsomorphin: an AMPK inhibitor | aromatic ether; piperidines; pyrazolopyrimidine; pyridines | bone morphogenetic protein receptor antagonist; EC 2.7.11.31 {[hydroxymethylglutaryl-CoA reductase (NADPH)] kinase} inhibitor |
| ce 224,535 | CE 224,535: structure in first source | ||
| ch 4987655 | |||
| 6-(5-((cyclopropylamino)carbonyl)-3-fluoro-2-methylphenyl)-n-(2,2-dimethylprpyl)-3-pyridinecarboxamide | phenylpyridine | ||
| cc-930 | |||
| gw 2580 | 5-(3-methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine: a cFMS kinase inhibitor; structure in first source | ||
| 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 |
| osi 906 | cyclobutanes; quinolines | ||
| chir-265 | aromatic ether | ||
| motesanib | pyridinecarboxamide | ||
| fostamatinib | fostamatinib: a spleen tyrosine kinase (Syk) inhibitor, metabolized to R406 | ||
| a-438079 | |||
| 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 | |
| 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 |
| 11-deoxy glycyrrhetinic acid | triterpenoid | ||
| atractylenolide ii | atractylenolide II: from Atractylodes ovata; structure in first source | sesquiterpene lactone | |
| lg190155 | LG190155: structure in first source | ||
| lg190178 | |||
| af 353 | 5-(5-iodo-2-isopropyl-4-methoxyphenoxy)pyrimidine-2,4-diamine: a P2X3 and P2X2/3 receptor antagonist; structure in first source | ||
| gsk 461364 | GSK 461364: an antineoplastic agent that inhibits polo-like kinase 1 | (trifluoromethyl)benzenes | |
| 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 | ||
| 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 | |||
| 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 | ||
| 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 | ||
| sp 203 | 3-fluoro-5-(2-(2-(fluoromethyl)thiazol-4-yl)ethynyl)benzonitrile: a radioligand for mGlu5 receptor; structure in first source | ||
| 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 | ||
| 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 |
| 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 |
| kx-01 | |||
| gsk1482160 | |||
| pd 156707 | |||
| 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 |
| 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 | ||
| arry-614 | pexmetinib: inhibits both p38 mitogen-activated protein kinase and Tie2 protein | ||
| tak 593 | TAK 593: 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 | |
| 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 | |
| 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 | |
| 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 | |
| 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 |
| 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 | ||
| ldn 193189 | LDN 193189: inhibits bone morphogenetic protein signaling | pyrimidines | |
| 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 |
| 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 | |||
| bay 869766 | |||
| 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 | |
| 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 | ||
| ml347 | ML347: an ALK2 inhibitor; structure in first source | ||
| myrtucommulone a | myrtucommulone A: from the leaves of myrtle, Myrtus communis (Myrtaceae); structure in first source | aromatic ketone | |
| 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 | ||
| ribociclib | ribociclib: inhibits both CDK4 and CDK6 | ||
| 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 | ||
| bi167107 | BI167107: structure in first source | ||
| 3-(6-amino-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl)phenol | 3-(6-amino-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl)phenol: inhibits ALK2 protein; structure in first source | ||
| pha 793887 | piperidinecarboxamide | ||
| 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 |
| mk-8776 | |||
| afuresertib | amphetamines | ||
| gsk 1070916 | GSK 1070916: an antineoplastic agent with aurora B/C kinase inhibitory activity | pyrazoles; ring assembly | |
| jnj38877605 | quinolines | ||
| dinaciclib | pyrazolopyrimidine | ||
| 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 | |||
| n,n-diallyl-5-methoxytryptamine | N,N-diallyl-5-methoxytryptamine: structure in first source | tryptamines | |
| 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 | ||
| DMH1 | DMH1 : A pyrazolopyrimidine that is pyrazolo[1,5-a]pyrimidine bearing quinolin-4-yl and 4-isopropyloxyphenyl substituents at positions 3 and 6 respectively. | aromatic ether; pyrazolopyrimidine; quinolines | antineoplastic agent; bone morphogenetic protein receptor antagonist; protein kinase inhibitor |
| gsk2141795 | GSK2141795: an Akt inhibitor with antineoplastic activity; structure in first source | ||
| azd8186 | |||
| bix 02565 | |||
| a-839977 | A-839977: a selective P2X7 receptor antagonist, analgesic; structure in first source | ||
| ew-7197 | vactosertib: a TGF-beta type I receptor kinase inhibitor with antifibrotic and antineoplastic activities; structure in first source | ||
| byl719 | proline derivative | ||
| 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 |
| azd1208 | |||
| vx-509 | |||
| ldn-212854 | |||
| jnj-47965567 | JNJ-47965567: a P2X7 purinergic receptor antagonist; structure in first source | ||
| debio 1347 | CH5183284: a fibroblast growth factor receptor antagonist; 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 |
| 1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-2-naphthyl)-1h-benzotriazole-5-carboxylic acid | 1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-2-naphthyl)-1H-benzotriazole-5-carboxylic acid: a partial RXR agonist; structure in first source | ||
| 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 |
| mk-8742 | elbasvir : A complex organic heterotetracyclic compound that is a hepatitis C virus nonstructural protein 5A inhibitor used in combination with grazoprevir (under the brand name Zepatier) for treatment of chronic HCV genotypes 1 or 4 infection in adults. elbasvir: inhibits NS5A protein of hepatitis C virus | carbamate ester; imidazoles; L-valine derivative; N-acylpyrrolidine; organic heterotetracyclic compound; ring assembly | antiviral drug; hepatitis C virus nonstructural protein 5A inhibitor; hepatoprotective agent |
| 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 | ||
| 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 | ||
| isaindigotone | isaindigotone: 3-arylidenepyrrolo(2,1-b)quinazoline-9-one from Isatis indigotica; structure in first source | ||
| 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 |
| 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 |