Target type: biologicalprocess
The chemical reactions and pathways involving alkaloids, nitrogen containing natural products which are not otherwise classified as peptides, nonprotein amino acids, amines, cyanogenic glycosides, glucosinolates, cofactors, phytohormones or primary metabolites (such as purine or pyrimidine bases). [GOC:lr, ISBN:0122146743]
Alkaloid metabolic process is a complex and diverse biological process that encompasses the biosynthesis, modification, transport, and degradation of alkaloids. Alkaloids are a large and structurally diverse class of naturally occurring organic compounds that contain at least one nitrogen atom in a heterocyclic ring system. They are often produced by plants as defense mechanisms against herbivores and pathogens, and they have a wide range of biological activities, including analgesic, anti-inflammatory, antimicrobial, and anticancer effects. The biosynthesis of alkaloids typically begins with the incorporation of amino acids into specific precursor molecules. These precursors are then modified through a series of enzymatic reactions, including condensation, cyclization, and oxidation. The specific pathway for the biosynthesis of a particular alkaloid varies depending on the type of alkaloid and the plant species producing it. For example, the biosynthesis of morphine, an opioid alkaloid, involves a series of enzymatic reactions that begin with the amino acid tyrosine. The biosynthesis of nicotine, a pyrrolidine alkaloid, involves a different set of enzymatic reactions that begin with the amino acid ornithine. Once synthesized, alkaloids are often modified through further enzymatic reactions, such as methylation, glycosylation, and acylation. These modifications can alter the pharmacological activity of the alkaloid and make it more potent or selective. Alkaloids are typically stored in specialized cells or compartments in plants, and they are often transported to different parts of the plant. The transport of alkaloids can involve passive diffusion or active transport mechanisms. The degradation of alkaloids can occur through enzymatic hydrolysis, oxidation, or reduction. Alkaloids are often degraded by enzymes produced by the plant itself, but they can also be degraded by microbes or herbivores. The alkaloid metabolic process is essential for the survival and reproduction of plants. Alkaloids play important roles in defense against herbivores and pathogens, and they can also mediate plant-plant interactions. The study of alkaloid metabolism has led to the discovery of many new drugs and therapeutic agents. For example, morphine is a potent analgesic that is used to relieve pain, and quinine is an antimalarial drug that is used to treat malaria.'
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| Protein | Definition | Taxonomy |
|---|---|---|
| Cytochrome P450 2D6 | A cytochrome P450 2D6 that is encoded in the genome of human. [PRO:DNx, UniProtKB:P10635] | Homo sapiens (human) |
| Cytochrome P450 1A2 | A cytochrome P450 1A2 that is encoded in the genome of human. [PRO:DNx, UniProtKB:P05177] | Homo sapiens (human) |
| Compound | Definition | Classes | Roles |
|---|---|---|---|
| melatonin | acetamides; tryptamines | anticonvulsant; central nervous system depressant; geroprotector; hormone; human metabolite; immunological adjuvant; mouse metabolite; radical scavenger | |
| naphthalene | naphthalenes; ortho-fused bicyclic arene | apoptosis inhibitor; carcinogenic agent; environmental contaminant; mouse metabolite; plant metabolite; volatile oil component | |
| 1-aminobenzotriazole | |||
| n-methyl-3,4-methylenedioxyamphetamine | 3,4-methylenedioxymethamphetamine : A member of the class of benzodioxoles that is 1,3-benzodioxole substituted by a 2-(methylamino)propyl group at position 5. N-Methyl-3,4-methylenedioxyamphetamine: An N-substituted amphetamine analog. It is a widely abused drug classified as a hallucinogen and causes marked, long-lasting changes in brain serotonergic systems. It is commonly referred to as MDMA or ecstasy. | amphetamines; benzodioxoles | neurotoxin |
| 3-methylcholanthrene | 3-methylcholanthrene : A pentacyclic ortho- and peri-fused polycyclic arene consisting of a dihydrocyclopenta[ij]tetraphene ring system with a methyl substituent at the 3-position. Methylcholanthrene: A carcinogen that is often used in experimental cancer studies. | ortho- and peri-fused polycyclic arene | aryl hydrocarbon receptor agonist; carcinogenic agent |
| pleconaril | WIN 63843: structure given in first source | ||
| 4'-bromoflavone | 4'-bromoflavone: structure in first source | ||
| phenanthridone | phenanthridone : A member of the class of phenanthridines that is phenanthridine with an oxo substituent at position 6. A poly(ADP-ribose) polymerase (PARP) inhibitor, it has been shown to exhibit immunosuppressive activity. phenanthridone: coal tar derivative; structure given in first source | lactam; phenanthridines | EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor; immunosuppressive agent; mutagen |
| tacrine | tacrine : A member of the class of acridines that is 1,2,3,4-tetrahydroacridine substituted by an amino group at position 9. It is used in the treatment of Alzheimer's disease. Tacrine: A cholinesterase inhibitor that crosses the blood-brain barrier. Tacrine has been used to counter the effects of muscle relaxants, as a respiratory stimulant, and in the treatment of Alzheimer's disease and other central nervous system disorders. | acridines; aromatic amine | EC 3.1.1.7 (acetylcholinesterase) inhibitor |
| acetaminophen | Acetaminophen: Analgesic antipyretic derivative of acetanilide. It has weak anti-inflammatory properties and is used as a common analgesic, but may cause liver, blood cell, and kidney damage. paracetamol : A member of the class of phenols that is 4-aminophenol in which one of the hydrogens attached to the amino group has been replaced by an acetyl group. | acetamides; phenols | antipyretic; cyclooxygenase 1 inhibitor; cyclooxygenase 2 inhibitor; cyclooxygenase 3 inhibitor; environmental contaminant; ferroptosis inducer; geroprotector; hepatotoxic agent; human blood serum metabolite; non-narcotic analgesic; non-steroidal anti-inflammatory drug; xenobiotic |
| 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 |
| alosetron | alosetron : A pyrido[4,3-b]indole compound having a 5-methyl-1H-imidazol-4-ylmethyl group at the 2-position. | imidazoles; pyridoindole | antiemetic; gastrointestinal drug; serotonergic antagonist |
| altretamine | Altretamine: A hexamethyl-2,4,6-triamine derivative of 1,3,5-triazine. | triamino-1,3,5-triazine | |
| ambroxol | Ambroxol: A metabolite of BROMHEXINE that stimulates mucociliary action and clears the air passages in the respiratory tract. It is usually administered as the hydrochloride. | aromatic amine | |
| amoxapine | amoxapine : A dibenzooxazepine compound having a chloro substituent at the 2-position and a piperazin-1-yl group at the 11-position. Amoxapine: The N-demethylated derivative of the antipsychotic agent LOXAPINE that works by blocking the reuptake of norepinephrine, serotonin, or both; it also blocks dopamine receptors. Amoxapine is used for the treatment of depression. | dibenzooxazepine | adrenergic uptake inhibitor; antidepressant; dopaminergic antagonist; geroprotector; serotonin uptake inhibitor |
| amsacrine | amsacrine : A sulfonamide that is N-phenylmethanesulfonamide substituted by a methoxy group at position 3 and an acridin-9-ylamino group at position 4. It exhibits antineoplastic activity. Amsacrine: An aminoacridine derivative that intercalates into DNA and is used as an antineoplastic agent. | acridines; aromatic ether; sulfonamide | antineoplastic agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor |
| azelastine | azelastine : A phthalazine compound having an oxo substituent at the 1-position, a 1-methylazepan-4-yl group at the 2-position and a 4-chlorobenzyl substituent at the 4-position. azelastine: azeptin is azelastine hydrochloride; structure; eye drop formulation effective in relieving symptoms of allergic conjunctivitis; do not confuse with 5-loxin which is an extract of Boswellia | monochlorobenzenes; phthalazines; tertiary amino compound | anti-allergic agent; anti-asthmatic drug; bronchodilator agent; EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor; H1-receptor antagonist; platelet aggregation inhibitor |
| benzo(a)pyrene | Benzo(a)pyrene: A potent mutagen and carcinogen. It is a public health concern because of its possible effects on industrial workers, as an environmental pollutant, an as a component of tobacco smoke. benzo[a]pyrene : An ortho- and peri-fused polycyclic arene consisting of five fused benzene rings. | ortho- and peri-fused polycyclic arene | carcinogenic agent; mouse metabolite |
| 5-methoxypsoralen | 5-methoxypsoralen : A 5-methoxyfurocoumarin that is psoralen substituted by a methoxy group at position 5. 5-Methoxypsoralen: A linear furanocoumarin that has phototoxic and anti-inflammatory properties, with effects similar to METHOXSALEN. It is used in PUVA THERAPY for the treatment of PSORIASIS. | 5-methoxyfurocoumarin; organic heterotricyclic compound; psoralens | hepatoprotective agent; plant metabolite |
| beta-naphthoflavone | beta-naphthoflavone : An extended flavonoid resulting from the formal fusion of a benzene ring with the f side of flavone. beta-Naphthoflavone: A polyaromatic hydrocarbon inducer of P4501A1 and P4501A2 cytochromes. (Proc Soc Exp Biol Med 1994 Dec:207(3):302-308) | extended flavonoid; naphtho-gamma-pyrone; organic heterotricyclic compound | aryl hydrocarbon receptor agonist |
| betaxolol | propanolamine | antihypertensive agent; beta-adrenergic antagonist; sympatholytic agent | |
| bromhexine | bromhexine : A substituted aniline that is 2,4-dibromoaniline which is substituted at position 6 by a [cyclohexyl(methyl)amino]methyl group. It is used (as the monohydrochloride salt) as a mucolytic for the treatment of respiratory disorders associated with productive cough (i.e. a cough characterised by the production of sputum). Bromhexine: A mucolytic agent used in the treatment of respiratory disorders associated with viscid or excessive mucus. (From Martindale, The Extra Pharmacopoeia, 30th ed, p744) | organobromine compound; substituted aniline; tertiary amino compound | mucolytic |
| butenafine | butenafine : Trimethylamine in which hydrogen atoms attached to different methyl groups are substituted by 1-naphthyl and 4-tert-butylphenyl groups. It is an inhibitor of squalene epoxidase, an enzyme responsible for the creation of sterols needed in fungal cell membranes, and is used as its hydrochloride salt for treatment of dermatological fungal infections. butenafine: studied on experimental dermatophytosis | naphthalenes; tertiary amine | antifungal drug; EC 1.14.13.132 (squalene monooxygenase) inhibitor |
| carmofur | organohalogen compound; pyrimidines | ||
| celecoxib | organofluorine compound; pyrazoles; sulfonamide; toluenes | cyclooxygenase 2 inhibitor; geroprotector; non-narcotic analgesic; non-steroidal anti-inflammatory drug | |
| chlorambucil | chlorambucil : A monocarboxylic acid that is butanoic acid substituted at position 4 by a 4-[bis(2-chloroethyl)amino]phenyl group. A chemotherapy drug that can be used in combination with the antibody obinutuzumab for the treatment of chronic lymphocytic leukemia. Chlorambucil: A nitrogen mustard alkylating agent used as antineoplastic for chronic lymphocytic leukemia, Hodgkin's disease, and others. Although it is less toxic than most other nitrogen mustards, it has been listed as a known carcinogen in the Fourth Annual Report on Carcinogens (NTP 85-002, 1985). (Merck Index, 11th ed) | aromatic amine; monocarboxylic acid; nitrogen mustard; organochlorine compound; tertiary amino compound | alkylating agent; antineoplastic agent; carcinogenic agent; drug allergen; immunosuppressive agent |
| chlorpromazine | chlorpromazine : A substituted phenothiazine in which the ring nitrogen at position 10 is attached to C-3 of an N,N-dimethylpropanamine moiety. Chlorpromazine: The prototypical phenothiazine antipsychotic drug. Like the other drugs in this class chlorpromazine's antipsychotic actions are thought to be due to long-term adaptation by the brain to blocking DOPAMINE RECEPTORS. Chlorpromazine has several other actions and therapeutic uses, including as an antiemetic and in the treatment of intractable hiccup. | organochlorine compound; phenothiazines; tertiary amine | anticoronaviral agent; antiemetic; dopaminergic antagonist; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; phenothiazine antipsychotic drug |
| cimetidine | cimetidine : A member of the class of guanidines that consists of guanidine carrying a methyl substituent at position 1, a cyano group at position 2 and a 2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl group at position 3. It is a H2-receptor antagonist that inhibits the production of acid in stomach. Cimetidine: A histamine congener, it competitively inhibits HISTAMINE binding to HISTAMINE H2 RECEPTORS. Cimetidine has a range of pharmacological actions. It inhibits GASTRIC ACID secretion, as well as PEPSIN and GASTRIN output. | aliphatic sulfide; guanidines; imidazoles; nitrile | adjuvant; analgesic; anti-ulcer drug; H2-receptor antagonist; P450 inhibitor |
| ciprofloxacin | ciprofloxacin : A quinolone that is quinolin-4(1H)-one bearing cyclopropyl, carboxylic acid, fluoro and piperazin-1-yl substituents at positions 1, 3, 6 and 7, respectively. Ciprofloxacin: A broad-spectrum antimicrobial carboxyfluoroquinoline. | aminoquinoline; cyclopropanes; fluoroquinolone antibiotic; N-arylpiperazine; quinolinemonocarboxylic acid; quinolone; quinolone antibiotic; zwitterion | antibacterial drug; antiinfective agent; antimicrobial agent; DNA synthesis inhibitor; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; environmental contaminant; topoisomerase IV inhibitor; xenobiotic |
| 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 | |
| clomipramine | clomipramine : A dibenzoazepine that is 10,11-dihydro-5H-dibenzo[b,f]azepine which is substituted by chlorine at position 3 and in which the hydrogen attached to the nitrogen is replaced by a 3-(dimethylamino)propyl group. One of the more sedating tricyclic antidepressants, it is used as the hydrochloride salt for the treatment of depression as well as obsessive-compulsive disorder and phobias. Clomipramine: A tricyclic antidepressant similar to IMIPRAMINE that selectively inhibits the uptake of serotonin in the brain. It is readily absorbed from the gastrointestinal tract and demethylated in the liver to form its primary active metabolite, desmethylclomipramine. | dibenzoazepine | anticoronaviral agent; antidepressant; EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor; serotonergic antagonist; serotonergic drug; serotonin uptake inhibitor |
| debrisoquin | Debrisoquin: An adrenergic neuron-blocking drug similar in effects to GUANETHIDINE. It is also noteworthy in being a substrate for a polymorphic cytochrome P-450 enzyme. Persons with certain isoforms of this enzyme are unable to properly metabolize this and many other clinically important drugs. They are commonly referred to as having a debrisoquin 4-hydroxylase polymorphism. | carboxamidine; isoquinolines | adrenergic agent; antihypertensive agent; human metabolite; sympatholytic agent |
| diphenidol | diphenidol : A tertiary alcohol that is butan-1-ol substituted by two phenyl groups at position 1 and a piperidin-1-yl group at position 4. diphenidol: shows anti-arrhythmic activity; RN given refers to unlabeled parent cpd | benzenes; piperidines; tertiary alcohol | antiemetic |
| disulfiram | organic disulfide; organosulfur acaricide | angiogenesis inhibitor; antineoplastic agent; apoptosis inducer; EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor; EC 3.1.1.1 (carboxylesterase) inhibitor; EC 3.1.1.8 (cholinesterase) inhibitor; EC 5.99.1.2 (DNA topoisomerase) inhibitor; ferroptosis inducer; fungicide; NF-kappaB inhibitor | |
| doxapram | doxapram : A member of the class of pyrrolidin-2-ones that is N-ethylpyrrolidin-2-one in which both of the hydrogens at the 3 position (adjacent to the carbonyl group) are substituted by phenyl groups, and one of the hydrogens at the 4 position is substituted by a 2-(morpholin-4-yl)ethyl group. A central and respiratory stimulant with a brief duration of action, it is used (generally as the hydrochloride or the hydrochloride hydrate) as a temporary treatment of acute respiratory failure, particularly when superimposed on chronic obstructive pulmonary disease, and of postoperative respiratory depression. It has also been used for treatment of postoperative shivering. Doxapram: A central respiratory stimulant with a brief duration of action. (From Martindale, The Extra Pharmocopoeia, 30th ed, p1225) | morpholines; pyrrolidin-2-ones | central nervous system stimulant |
| econazole | 1-{2-(4-chlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl}imidazole : A member of the class of imidazoles that is 1-(2,4-dichlorophenyl)-2-(imidazol-1-yl)ethanol in which the hydroxyl hydrogen is replaced by a 4-chlorobenzyl group. econazole : A racemate composed of equimolar amounts of (R)- and (S)-econazole. Used (as its nitrate salt) to treat skin infections such as athlete's foot, jock itch, ringworm and other fungal skin infections. Econazole: An imidazole derivative that is commonly used as a topical antifungal agent. | dichlorobenzene; ether; imidazoles; monochlorobenzenes | |
| emodin | emodin : A trihydroxyanthraquinone that is 9,10-anthraquinone which is substituted by hydroxy groups at positions 1, 3, and 8 and by a methyl group at position 6. It is present in the roots and barks of numerous plants (particularly rhubarb and buckthorn), moulds, and lichens. It is an active ingredient of various Chinese herbs. Emodin: Purgative anthraquinone found in several plants, especially RHAMNUS PURSHIANA. It was formerly used as a laxative, but is now used mainly as a tool in toxicity studies. | trihydroxyanthraquinone | antineoplastic agent; laxative; plant metabolite; tyrosine kinase inhibitor |
| eperisone | 1-(4-ethylphenyl)-2-methyl-3-(piperidin-1-yl)propan-1-one : An aromatic ketone that is N-propylpiperidine in which a hydrogen at positon 2 of the propyl group is replaced by a p-ethylbenzoyl group. eperisone : A racemate that is an equimolar mixture of (R)- and (S)-eperisone. It is used (as the hydrochloride salt) as a muscle relaxant for the symptomatic treatment of muscle spasm and spasticity. | aromatic ketone; piperidines | |
| ethoxyresorufin | ethoxyresorufin: structure | phenoxazine | |
| fluoxetine | fluoxetine : A racemate comprising equimolar amounts of (R)- and (S)-fluoxetine. A selective serotonin reuptake inhibitor (SSRI), it is used (generally as the hydrochloride salt) for the treatment of depression (and the depressive phase of bipolar disorder), bullimia nervosa, and obsessive-compulsive disorder. Fluoxetine: The first highly specific serotonin uptake inhibitor. It is used as an antidepressant and often has a more acceptable side-effects profile than traditional antidepressants. N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine : An aromatic ether consisting of 4-trifluoromethylphenol in which the hydrogen of the phenolic hydroxy group is replaced by a 3-(methylamino)-1-phenylpropyl group. | (trifluoromethyl)benzenes; aromatic ether; secondary amino compound | |
| furafylline | oxopurine | ||
| fasudil | fasudil : An isoquinoline substituted by a (1,4-diazepan-1-yl)sulfonyl group at position 5. It is a Rho-kinase inhibitor and its hydrochloride hydrate form is approved for the treatment of cerebral vasospasm and cerebral ischemia. fasudil: intracellular calcium antagonist; structure in first source | isoquinolines; N-sulfonyldiazepane | antihypertensive agent; calcium channel blocker; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor; geroprotector; neuroprotective agent; nootropic agent; vasodilator agent |
| hexachlorophene | hexachlorophene : An organochlorine compound that is diphenylmethane in which each of the phenyl groups is substituted by chlorines at positions 2, 3, and 5, and by a hydroxy group at position 6. An antiseptic that is effective against Gram-positive organisms, it is used in soaps and creams for the treatment of various skin disorders. It is also used in agriculture as an acaricide and fungicide, but is not approved for such use within the European Union. Hexachlorophene: A chlorinated bisphenol antiseptic with a bacteriostatic action against Gram-positive organisms, but much less effective against Gram-negative organisms. It is mainly used in soaps and creams and is an ingredient of various preparations used for skin disorders. (From Martindale, The Extra Pharmacopoeia, 30th ed, p797) | bridged diphenyl fungicide; polyphenol; trichlorobenzene | acaricide; antibacterial agent; antifungal agrochemical; antiseptic drug |
| miltefosine | miltefosine : A phospholipid that is the hexadecyl monoester of phosphocholine. miltefosine: hexadecyl phosphocholine derivative of cisplatin; did not substantially activate HIV long terminal repeat; less toxic than cisplatin | phosphocholines; phospholipid | anti-inflammatory agent; anticoronaviral agent; antifungal agent; antineoplastic agent; antiprotozoal drug; apoptosis inducer; immunomodulator; protein kinase inhibitor |
| hycanthone | hycanthone : A thioxanthen-9-one compound having a hydroxymethyl substituent at the 1-position and a 2-[(diethylamino)ethyl]amino substituent at the 4-position. It was formerly used (particularly as the monomethanesulfonic acid salt) as a schistosomicide for individual or mass treatement of infection with Schistosoma haematobium and S. mansoni, but due to its toxicity and concern about possible carcinogenicity, it has been replaced by other drugs such as praziquantel. Hycanthone: Potentially toxic, but effective antischistosomal agent, it is a metabolite of LUCANTHONE. | thioxanthenes | mutagen; schistosomicide drug |
| phenelzine | Phenelzine: One of the MONOAMINE OXIDASE INHIBITORS used to treat DEPRESSION; PHOBIC DISORDERS; and PANIC. | primary amine | |
| idebenone | 1,4-benzoquinones; primary alcohol | antioxidant; ferroptosis inhibitor | |
| imipramine | imipramine : A dibenzoazepine that is 5H-dibenzo[b,f]azepine substituted by a 3-(dimethylamino)propyl group at the nitrogen atom. Imipramine: The prototypical tricyclic antidepressant. It has been used in major depression, dysthymia, bipolar depression, attention-deficit disorders, agoraphobia, and panic disorders. It has less sedative effect than some other members of this therapeutic group. | dibenzoazepine | adrenergic uptake inhibitor; antidepressant; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor |
| iproniazid | carbohydrazide; pyridines | ||
| isoniazid | Hydra: A genus of freshwater polyps in the family Hydridae, order Hydroida, class HYDROZOA. They are of special interest because of their complex organization and because their adult organization corresponds roughly to the gastrula of higher animals. hydrazide : Compounds derived from oxoacids RkE(=O)l(OH)m (l =/= 0) by replacing -OH by -NRNR2 (R groups are commonly H). (IUPAC). | carbohydrazide | antitubercular agent; drug allergen |
| khellin | khellin : A furanochrome in which the basic tricyclic skeleton is substituted at positions 4 and 9 with methoxy groups and at position 7 with a methyl group. A major constituent of the plant Ammi visnaga it is a herbal folk medicine used for various illnesses, its main effect being as a vasodilator. Khellin: A vasodilator that also has bronchodilatory action. It has been employed in the treatment of angina pectoris, in the treatment of asthma, and in conjunction with ultraviolet light A, has been tried in the treatment of vitiligo. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1024) | furanochromone; organic heterotricyclic compound; oxacycle | anti-asthmatic agent; bronchodilator agent; cardiovascular drug; vasodilator agent |
| 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 | |
| lansoprazole | Lansoprazole: A 2,2,2-trifluoroethoxypyridyl derivative of timoprazole that is used in the therapy of STOMACH ULCERS and ZOLLINGER-ELLISON SYNDROME. The drug inhibits H(+)-K(+)-EXCHANGING ATPASE which is found in GASTRIC PARIETAL CELLS. Lansoprazole is a racemic mixture of (R)- and (S)-isomers. | benzimidazoles; pyridines; sulfoxide | anti-ulcer drug; EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor |
| leflunomide | leflunomide : A monocarboxylic acid amide obtained by formal condensation of the carboxy group of 5-methyl-1,2-oxazole-4-carboxylic acid with the anilino group of 4-(trifluoromethyl)aniline. The prodrug of teriflunomide. Leflunomide: An isoxazole derivative that inhibits dihydroorotate dehydrogenase, the fourth enzyme in the pyrimidine biosynthetic pathway. It is used an immunosuppressive agent in the treatment of RHEUMATOID ARTHRITIS and PSORIATIC ARTHRITIS. | (trifluoromethyl)benzenes; isoxazoles; monocarboxylic acid amide | antineoplastic agent; antiparasitic agent; EC 1.3.98.1 [dihydroorotate oxidase (fumarate)] inhibitor; EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor; hepatotoxic agent; immunosuppressive agent; non-steroidal anti-inflammatory drug; prodrug; pyrimidine synthesis inhibitor; tyrosine kinase inhibitor |
| 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 |
| 2-(4-morpholinyl)-8-phenyl-4h-1-benzopyran-4-one | 2-(4-morpholinyl)-8-phenyl-4H-1-benzopyran-4-one: specific inhibitor of phosphatidylinositol 3-kinase; structure in first source | chromones; morpholines; organochlorine compound | autophagy inhibitor; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor; geroprotector |
| methapyrilene | methapyrilene : A member of the class of ethylenediamine derivatives that is ethylenediamine in which one of the nitrogens is substituted by two methyl groups, and the other nitrogen is substituted by a 2-pyridyl group and a (2-thienyl)methyl group. Methapyrilene: Histamine H1 antagonist with sedative action used as a hypnotic and in allergies. | ethylenediamine derivative | anti-allergic agent; carcinogenic agent; H1-receptor antagonist; sedative |
| methoxsalen | methoxsalen : A member of the class of psoralens that is 7H-furo[3,2-g]chromen-7-one in which the 9 position is substituted by a methoxy group. It is a constituent of the fruits of Ammi majus. Like other psoralens, trioxsalen causes photosensitization of the skin. It is administered topically or orally in conjunction with UV-A for phototherapy treatment of vitiligo and severe psoriasis. Methoxsalen: A naturally occurring furocoumarin compound found in several species of plants, including Psoralea corylifolia. It is a photoactive substance that forms DNA ADDUCTS in the presence of ultraviolet A irradiation. | aromatic ether; psoralens | antineoplastic agent; cross-linking reagent; dermatologic drug; photosensitizing agent; plant metabolite |
| metoclopramide | metoclopramide : A member of the class of benzamides resulting from the formal condensation of 4-amino-5-chloro-2-methoxybenzoic acid with the primary amino group of N,N-diethylethane-1,2-diamine. Metoclopramide: A dopamine D2 antagonist that is used as an antiemetic. | benzamides; monochlorobenzenes; substituted aniline; tertiary amino compound | antiemetic; dopaminergic antagonist; environmental contaminant; gastrointestinal drug; xenobiotic |
| 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 |
| metyrapone | metyrapone : An aromatic ketone that is 3,3-dimethylbutan-2-one in which the methyl groups at positions 1 and 4 are replaced by pyridin-3-yl groups. A steroid 11beta-monooxygenase (EC 1.14.15.4) inhibitor, it is used in the diagnosis of adrenal insufficiency. Metyrapone: An inhibitor of the enzyme STEROID 11-BETA-MONOOXYGENASE. It is used as a test of the feedback hypothalamic-pituitary mechanism in the diagnosis of CUSHING SYNDROME. | aromatic ketone | antimetabolite; diagnostic agent; EC 1.14.15.4 (steroid 11beta-monooxygenase) inhibitor |
| miconazole | 1-[2-(2,4-dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl]imidazole : A member of the class of imidazoles that is 1-(2,4-dichlorophenyl)-2-(imidazol-1-yl)ethanol in which the hydroxyl hydrogen is replaced by a 2,4-dichlorobenzyl group. miconazole : A racemate composed of equimolar amounts of (R)- and (S)-miconazole. Used (as its nitrate salt) to treat skin infections such as athlete's foot, jock itch, ringworm and other fungal skin infections. It inhibits the synthesis of ergosterol, a critical component of fungal cell membranes. Miconazole: An imidazole antifungal agent that is used topically and by intravenous infusion. | dichlorobenzene; ether; imidazoles | |
| mitoxantrone | mitoxantrone : A dihydroxyanthraquinone that is 1,4-dihydroxy-9,10-anthraquinone which is substituted by 6-hydroxy-1,4-diazahexyl groups at positions 5 and 8. Mitoxantrone: An anthracenedione-derived antineoplastic agent. | dihydroxyanthraquinone | analgesic; antineoplastic agent |
| nabumetone | nabumetone : A methyl ketone that is 2-butanone in which one of the methyl hydrogens at position 4 is replaced by a 6-methoxy-2-naphthyl group. A prodrug that is converted to the active metabolite, 6-methoxy-2-naphthylacetic acid, following oral administration. It is shown to have a slightly lower risk of gastrointestinal side effects than most other non-steroidal anti-inflammatory drugs. Nabumetone: A butanone non-steroidal anti-inflammatory drug and cyclooxygenase-2 (COX2) inhibitor that is used in the management of pain associated with OSTEOARTHRITIS and RHEUMATOID ARTHRITIS. | methoxynaphthalene; methyl ketone | cyclooxygenase 2 inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug; prodrug |
| nifedipine | Nifedipine: A potent vasodilator agent with calcium antagonistic action. It is a useful anti-anginal agent that also lowers blood pressure. | C-nitro compound; dihydropyridine; methyl ester | calcium channel blocker; human metabolite; tocolytic agent; vasodilator agent |
| nisoldipine | methyl 2-methylpropyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate : A dihydropyridine that is 1,4-dihydropyridine which is substituted by methyl groups at positions 2 and 6, a methoxycarbonyl group at position 3, an o-nitrophenyl group at position 4, and an isobutoxycarbonyl group at position 5. The racemate, a calcium channel blocker, is used in the treatment of hypertension and angina pectoris. nisoldipine : A racemate consisting of equimolar amounts of (R)- and (S)-nisoldipine. A calcium channel blocker, it is used in the treatment of hypertension and angina pectoris. Nisoldipine: A dihydropyridine calcium channel antagonist that acts as a potent arterial vasodilator and antihypertensive agent. It is also effective in patients with cardiac failure and angina. | C-nitro compound; dicarboxylic acids and O-substituted derivatives; diester; dihydropyridine; methyl ester | |
| nisoxetine | nisoxetine : A secondary amino compound that is N-methyl-3-phenylpropan-1-amine substituted at position 3 by a 2-methoxyphenoxy group. nisoxetine: potent inhibitor for norepinephrine uptake into rat brain synaptosomes & brain; NM refers to (+-)-isomer; RN given refers to parent cpd; structure | aromatic ether; secondary amino compound | adrenergic uptake inhibitor; antidepressant |
| nomifensine | nomifensine : An N-methylated tetrahydroisoquinoline carrying phenyl and amino substituents at positions C-4 and C-8, respectively. Nomifensine: An isoquinoline derivative that prevents dopamine reuptake into synaptosomes. The maleate was formerly used in the treatment of depression. It was withdrawn worldwide in 1986 due to the risk of acute hemolytic anemia with intravascular hemolysis resulting from its use. In some cases, renal failure also developed. (From Martindale, The Extra Pharmacopoeia, 30th ed, p266) | isoquinolines | dopamine uptake inhibitor |
| nortriptyline | nortriptyline : An organic tricyclic compound that is 10,11-dihydro-5H-dibenzo[a,d][7]annulene substituted by a 3-(methylamino)propylidene group at position 5. It is an active metabolite of amitriptyline. Nortriptyline: A metabolite of AMITRIPTYLINE that is also used as an antidepressive agent. Nortriptyline is used in major depression, dysthymia, and atypical depressions. | organic tricyclic compound; secondary amine | adrenergic uptake inhibitor; analgesic; antidepressant; antineoplastic agent; apoptosis inducer; drug metabolite |
| orphenadrine | orphenadrine : A tertiary amino compound which is the phenyl-o-tolylmethyl ether of 2-(dimethylamino)ethanol. Orphenadrine: A muscarinic antagonist used to treat drug-induced parkinsonism and to relieve pain from muscle spasm. | ether; tertiary amino compound | antidyskinesia agent; antiparkinson drug; H1-receptor antagonist; muscarinic antagonist; muscle relaxant; NMDA receptor antagonist; parasympatholytic |
| oxymetazoline | oxymetazoline : A member of the class of phenols that is 2,4-dimethylphenol which is substituted at positions 3 and 6 by 4,5-dihydro-1H-imidazol-2-ylmethyl and tert-butyl groups, respectively. A direct-acting sympathomimetic with marked alpha-adrenergic activity, it is a vasoconstrictor that is used (generally as the hydrochloride salt) to relieve nasal congestion. Oxymetazoline: A direct acting sympathomimetic used as a vasoconstrictor to relieve nasal congestion. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1251) | carboxamidine; imidazolines; phenols | alpha-adrenergic agonist; nasal decongestant; sympathomimetic agent; vasoconstrictor agent |
| pentamidine | pentamidine : A diether consisting of pentane-1,5-diol in which both hydroxyl hydrogens have been replaced by 4-amidinophenyl groups. A trypanocidal drug that is used for treatment of cutaneous leishmaniasis and Chagas disease. Pentamidine: Antiprotozoal agent effective in trypanosomiasis, leishmaniasis, and some fungal infections; used in treatment of PNEUMOCYSTIS pneumonia in HIV-infected patients. It may cause diabetes mellitus, central nervous system damage, and other toxic effects. | aromatic ether; carboxamidine; diether | anti-inflammatory agent; antifungal agent; calmodulin antagonist; chemokine receptor 5 antagonist; EC 2.3.1.48 (histone acetyltransferase) inhibitor; NMDA receptor antagonist; S100 calcium-binding protein B inhibitor; trypanocidal drug; xenobiotic |
| perhexiline | Perhexiline: 2-(2,2-Dicyclohexylethyl)piperidine. Coronary vasodilator used especially for angina of effort. It may cause neuropathy and hepatitis. | piperidines | cardiovascular drug |
| phenacetin | Saridon: contains phenacetin, caffeine, propyphenazone & pyrithyldione | acetamides; aromatic ether | cyclooxygenase 3 inhibitor; non-narcotic analgesic; peripheral nervous system drug |
| primaquine | primaquine : An N-substituted diamine that is pentane-1,4-diamine substituted by a 6-methoxyquinolin-8-yl group at the N(4) position. It is a drug used in the treatment of malaria and Pneumocystis pneumonia. Primaquine: An aminoquinoline that is given by mouth to produce a radical cure and prevent relapse of vivax and ovale malarias following treatment with a blood schizontocide. It has also been used to prevent transmission of falciparum malaria by those returning to areas where there is a potential for re-introduction of malaria. Adverse effects include anemias and GI disturbances. (From Martindale, The Extra Pharmacopeia, 30th ed, p404) | aminoquinoline; aromatic ether; N-substituted diamine | antimalarial |
| prochlorperazine | prochlorperazine : A member of the class of phenothiazines that is 10H-phenothiazine having a chloro substituent at the 2-position and a 3-(4-methylpiperazin-1-yl)propyl group at the N-10 position. Prochlorperazine: A phenothiazine antipsychotic used principally in the treatment of NAUSEA; VOMITING; and VERTIGO. It is more likely than CHLORPROMAZINE to cause EXTRAPYRAMIDAL DISORDERS. (From Martindale, The Extra Pharmacopoeia, 30th ed, p612) | N-alkylpiperazine; N-methylpiperazine; organochlorine compound; phenothiazines | alpha-adrenergic antagonist; antiemetic; cholinergic antagonist; dopamine receptor D2 antagonist; dopaminergic antagonist; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; first generation antipsychotic |
| promazine | promazine : A phenothiazine deriative in which the phenothiazine tricycle has a 3-(dimethylaminopropyl) group at the N-10 position. Promazine: A phenothiazine with actions similar to CHLORPROMAZINE but with less antipsychotic activity. It is primarily used in short-term treatment of disturbed behavior and as an antiemetic. | phenothiazines; tertiary amine | antiemetic; dopaminergic antagonist; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; H1-receptor antagonist; muscarinic antagonist; phenothiazine antipsychotic drug; serotonergic antagonist |
| 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 |
| pyrilamine | mepyramine : An ethylenediamine derivative that is ethylenediamine in which one of the amino nitrogens is substituted by two methyl groups and the remaining amino nitrogen is substituted by a 4-methoxybenzyl and a pyridin-2-yl group. Pyrilamine: A histamine H1 antagonist. It has mild hypnotic properties and some local anesthetic action and is used for allergies (including skin eruptions) both parenterally and locally. It is a common ingredient of cold remedies. | aromatic ether; ethylenediamine derivative | H1-receptor antagonist |
| riluzole | Riluzole: A glutamate antagonist (RECEPTORS, GLUTAMATE) used as an anticonvulsant (ANTICONVULSANTS) and to prolong the survival of patients with AMYOTROPHIC LATERAL SCLEROSIS. | benzothiazoles | |
| risperidone | risperidone : A member of the class of pyridopyrimidines that is 2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one carrying an additional 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl group at position 2. Risperidone: A selective blocker of DOPAMINE D2 RECEPTORS and SEROTONIN 5-HT2 RECEPTORS that acts as an atypical antipsychotic agent. It has been shown to improve both positive and negative symptoms in the treatment of SCHIZOPHRENIA. | 1,2-benzoxazoles; heteroarylpiperidine; organofluorine compound; pyridopyrimidine | alpha-adrenergic antagonist; dopaminergic antagonist; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; H1-receptor antagonist; psychotropic drug; second generation antipsychotic; serotonergic antagonist |
| safrole | safrole : A member of the class of benzodioxoles that is 1,3-benzodioxole which is substituted by an allyl group at position 5. It is found in several plants, including black pepper, cinnamon and nutmeg, and is present in several essential oils, notably that of sassafras. It has insecticidal properties and has been used as a topical antiseptic. Although not thought to pose a significant carcinogenic risk to humans, findings of weak carcinogenicity in rats have resulted in the banning of its (previously widespread) use in perfumes and soaps, and as a food additive. Safrole: A member of the BENZODIOXOLES that is a constituent of several VOLATILE OILS, notably SASSAFRAS oil. It is a precursor in the synthesis of the insecticide PIPERONYL BUTOXIDE and the drug N-methyl-3,4-methylenedioxyamphetamine (MDMA). | benzodioxoles | flavouring agent; insecticide; metabolite; plant metabolite |
| sb 206553 | SB 206553: a high-affinity 5-HT(2C/2B) antagonist; structure given in first source | pyrroloindole | |
| vorinostat | vorinostat : A dicarboxylic acid diamide comprising suberic (octanedioic) acid coupled to aniline and hydroxylamine. A histone deacetylase inhibitor, it is marketed under the name Zolinza for the treatment of cutaneous T cell lymphoma (CTCL). Vorinostat: A hydroxamic acid and anilide derivative that acts as a HISTONE DEACETYLASE inhibitor. It is used in the treatment of CUTANEOUS T-CELL LYMPHOMA and SEZARY SYNDROME. | dicarboxylic acid diamide; hydroxamic acid | antineoplastic agent; apoptosis inducer; EC 3.5.1.98 (histone deacetylase) inhibitor |
| sulconazole | 1-{2-[(4-chlorobenzyl)sulfanyl]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole : A member of the class of imidazoles that is 1-ethyl-1H-imidazole in which one of the hydrogens of the methyl group is replaced by a (4-chlorobenzyl)sulfanediyl group while a second is replaced by a 2,4-dichlorophenyl group. sulconazole : A racemate comprising equimolar amounts of (R)- and (S)-sulconazole. An antifungal agent with activity against Candida species, it is used (generally as the nitrate salt) for the topical treatment of fungal skin infections. sulconazole: RN given refers to cpd with unspecified isomeric designation; structure given in first source | dichlorobenzene; imidazoles; monochlorobenzenes; organic sulfide | |
| thiabendazole | Tresaderm: dermatologic soln containing dexamethasone, thiabendazole & neomycin sulfate | 1,3-thiazoles; benzimidazole fungicide; benzimidazoles | antifungal agrochemical; antinematodal drug |
| thioridazine | thioridazine : A phenothiazine derivative having a methylsulfanyl subsitituent at the 2-position and a (1-methylpiperidin-2-yl)ethyl] group at the N-10 position. Thioridazine: A phenothiazine antipsychotic used in the management of PHYCOSES, including SCHIZOPHRENIA. | phenothiazines; piperidines | alpha-adrenergic antagonist; dopaminergic antagonist; EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; first generation antipsychotic; H1-receptor antagonist; serotonergic antagonist |
| ticlopidine | ticlopidine : A thienopyridine that is 4,5,6,7-tetrahydrothieno[3,2-c]pyridine in which the hydrogen attached to the nitrogen is replaced by an o-chlorobenzyl group. Ticlopidine: An effective inhibitor of platelet aggregation commonly used in the placement of STENTS in CORONARY ARTERIES. | monochlorobenzenes; thienopyridine | anticoagulant; fibrin modulating drug; hematologic agent; P2Y12 receptor antagonist; platelet aggregation inhibitor |
| triamterene | triamterene : Pteridine substituted at positions 2, 4 and 7 with amino groups and at position 6 with a phenyl group. A sodium channel blocker, it is used as a diuretic in the treatment of hypertension and oedema. Triamterene: A pteridinetriamine compound that inhibits SODIUM reabsorption through SODIUM CHANNELS in renal EPITHELIAL CELLS. | pteridines | diuretic; sodium channel blocker |
| trifluperidol | Trifluperidol: A butyrophenone with general properties similar to those of HALOPERIDOL. It is used in the treatment of PSYCHOSES including MANIA and SCHIZOPHRENIA. (From Martindale, The Extra Pharmacopoeia, 30th ed, p621) | aromatic ketone | |
| trihexyphenidyl | Trihexyphenidyl: One of the centrally acting MUSCARINIC ANTAGONISTS used for treatment of PARKINSONIAN DISORDERS and drug-induced extrapyramidal movement disorders and as an antispasmodic. | amine | |
| 1,4-phenylenebis(methylene)selenocyanate | 1,4-phenylenebis(methylene)selenocyanate: structure given in first source; inhibits DMBA-induced carcinogenesis by inhibiting DMBA-DNA adduct formation | ||
| phentolamine | phentolamine : A substituted aniline that is 3-aminophenol in which the hydrogens of the amino group are replaced by 4-methylphenyl and 4,5-dihydro-1H-imidazol-2-ylmethyl groups respectively. An alpha-adrenergic antagonist, it is used for the treatment of hypertension. Phentolamine: A nonselective alpha-adrenergic antagonist. It is used in the treatment of hypertension and hypertensive emergencies, pheochromocytoma, vasospasm of RAYNAUD DISEASE and frostbite, clonidine withdrawal syndrome, impotence, and peripheral vascular disease. | imidazoles; phenols; substituted aniline; tertiary amino compound | alpha-adrenergic antagonist; vasodilator agent |
| 2-acetylaminofluorene | 2-Acetylaminofluorene: A hepatic carcinogen whose mechanism of activation involves N-hydroxylation to the aryl hydroxamic acid followed by enzymatic sulfonation to sulfoxyfluorenylacetamide. It is used to study the carcinogenicity and mutagenicity of aromatic amines. | 2-acetamidofluorenes | antimitotic; carcinogenic agent; epitope; mutagen |
| physostigmine | Physostigmine: A cholinesterase inhibitor that is rapidly absorbed through membranes. It can be applied topically to the conjunctiva. It also can cross the blood-brain barrier and is used when central nervous system effects are desired, as in the treatment of severe anticholinergic toxicity. | carbamate ester; indole alkaloid | antidote to curare poisoning; EC 3.1.1.8 (cholinesterase) inhibitor; miotic |
| benzoxazolone | 2-benzoxazolinone : A member of the class of benzoxazoles that is 2,3-dihydro-1,3-benzoxazole carrying an oxo group at position 2. benzoxazolone: RN given refers to parent cpd; structure | benzoxazole | allelochemical; phytoalexin |
| cyclizine | cyclizine : An N-alkylpiperazine in which one nitrogen of the piperazine ring is substituted by a methyl group, while the other is substituted by a diphenylmethyl group. Cyclizine: A histamine H1 antagonist given by mouth or parenterally for the control of postoperative and drug-induced vomiting and in motion sickness. (From Martindale, The Extra Pharmacopoeia, 30th ed, p935) | N-alkylpiperazine | antiemetic; central nervous system depressant; cholinergic antagonist; H1-receptor antagonist; local anaesthetic |
| 1-methylnaphthalene | 1-methylnaphthalene : A methylnaphthalene carrying a methyl substituent at position 1. | methylnaphthalene | carcinogenic agent; plant metabolite |
| 1-chloronaphthalene | 1-chloronaphthalene: word preservative; in xylamon the active ingredient is 60% 1-chloronaphthalene; structure in Merck Index, 9th ed, #2126 | ||
| 1-naphthol | 1-naphthol : A naphthol carrying a hydroxy group at position 1. 1-naphthol: RN given refers to parent cpd hydroxynaphthalene : Any member of the class of naphthalenes that is naphthalene carrying one or more hydroxy groups. | naphthol | genotoxin; human xenobiotic metabolite |
| sparteine, (7r-(7alpha,7aalpha,14alpha,14abeta))-isomer | |||
| 2-methylnaphthalene | 2-methylnaphthalene : A methylnaphthalene carrying a methyl substituent at position 2. 2-methylnaphthalene: RN given refers to parent cpd | methylnaphthalene | |
| 2-methylquinoline | 2-methylquinoline: RN given refers to parent cpd methylquinoline : Any member of the class of quinolines carrying at least one methyl substituent. quinaldine : A quinoline compound in which the quinoline skeleton is substituted at C-2 with a methyl group. | quinolines | |
| diphenyl | diphenyl: RN given refers to unlabeled cpd; structure | aromatic fungicide; benzenes; biphenyls | antifungal agrochemical; antimicrobial food preservative |
| phenothiazine | 10H-phenothiazine : The 10H-tautomer of phenothiazine. | phenothiazine | ferroptosis inhibitor; plant metabolite; radical scavenger |
| 2-methoxynaphthalene | naphthalenes | ||
| phenylhydrazine | phenylhydrazines | xenobiotic | |
| diphenylguanidine | 1,3-diphenylguanidine : Guanidine carrying a phenyl substituent on each of the two amino groups. It is used as an accelerator in the rubber industry. diphenylguanidine: vulcanization accelerator; RN given refers to parent cpd | guanidines | allergen |
| n-butylbenzene | butylbenzene : An alkylbenzene that is benzene substituted by a butyl group at position 1. | alkylbenzene | |
| xi-gamma-Undecalactone | lactone | ||
| gamma-valerolactone | gamma-valerolactone : A butan-4-olide that is dihydrofuran-2(3H)-one substituted by a methyl group at position 5. It has been found in the urine samples of humans exposed to n-hexane. gamma-valerolactone: metabolite of n-hexane; RN given refers to cpd with methyl moiety in position 5 | butan-4-olide | flavouring agent; human xenobiotic metabolite |
| methylergonovine | Methylergonovine: A homolog of ERGONOVINE containing one more CH2 group. (Merck Index, 11th ed) | ergoline alkaloid | |
| phenformin | phenformin : A member of the class of biguanides that is biguanide in which one of the terminal nitrogen atoms is substituted by a 2-phenylethyl group. It was used as an anti-diabetic drug but was later withdrawn from the market due to potential risk of lactic acidosis. Phenformin: A biguanide hypoglycemic agent with actions and uses similar to those of METFORMIN. Although it is generally considered to be associated with an unacceptably high incidence of lactic acidosis, often fatal, it is still available in some countries. (From Martindale, The Extra Pharmacopoeia, 30th ed, p290) | biguanides | antineoplastic agent; geroprotector; hypoglycemic agent |
| 2-naphthol | 2-naphthol : A naphthol carrying a hydroxy group at position 2. 2-naphthol: RN given refers to parent cpd naphthols : Any hydroxynaphthalene derivative that has a single hydroxy substituent. | naphthol | antinematodal drug; genotoxin; human urinary metabolite; human xenobiotic metabolite; mouse metabolite; radical scavenger |
| yohimbine | yohimbine : An indole alkaloid with alpha2-adrenoceptor antagonist activity. It is produced by Corynanthe johimbe and Rauwolfia serpentina. Yohimbine: A plant alkaloid with alpha-2-adrenergic blocking activity. Yohimbine has been used as a mydriatic and in the treatment of ERECTILE DYSFUNCTION. | methyl 17-hydroxy-20xi-yohimban-16-carboxylate | alpha-adrenergic antagonist; dopamine receptor D2 antagonist; serotonergic antagonist |
| benzo(e)pyrene | benzo(e)pyrene: RN given refers to parent cpd benzo[e]pyrene : An ortho- and peri-fused polycyclic arene consisting of five fused benzene rings. It is listed as a Group 3 carcinogen by the IARC. | ortho- and peri-fused polycyclic arene | carcinogenic agent; mutagen |
| naphthazarin | naphthazarin : A naphthoquinone that is 1,4-naphthoquinone in which the hydrogens at positions 5 and 8 are replaced by hydroxy groups. naphthazarin: fish toxin; isolated for first time from the walnut onigurmi, Juglans mandshurica maxim var. Sieboldiana Makino; structure | hydroxy-1,4-naphthoquinone | acaricide; antibacterial agent; antineoplastic agent; apoptosis inducer; geroprotector; plant metabolite |
| plumbagin | plumbagin : A hydroxy-1,4-naphthoquinone that is 1,4-naphthoquinone in which the hydrogens at positions 2 and 5 are substituted by methyl and hydroxy groups, respectively. plumbagin: a superoxide anion generator | hydroxy-1,4-naphthoquinone; phenols | anticoagulant; antineoplastic agent; immunological adjuvant; metabolite |
| indan | indan: structure in first source indane : An ortho-fused bicyclic hydrocarbon consisting of a benzene ring fused to a cyclopentane ring; a high-boiling (176 (o)C) colourless liquid. | indanes; ortho-fused bicyclic hydrocarbon | |
| coumaran | 2,3-dihydrobenzofuran : A member of the class of 1-benzofurans that is the 2,3-dihydroderivative of benzofuran. | 1-benzofurans | metabolite |
| caprolactone | hexano-6-lactone : A epsilon-lactone that is oxepane substituted by an oxo group at position 2. | epsilon-lactone | |
| dimenhydrinate | gravinol: has antioxidant and ant-inflammatory activities; structure in first source | diarylmethane | |
| gentian violet | crystal violet : An organic chloride salt that is the monochloride salt of crystal violet cation. It has been used in creams for the topical treatment of bacterial and fungal infections, being effective against some Gram-positive bacteria (notably Staphylococcus species) and some pathogenic fungi (including Candida species) but use declined following reports of animal carcinogenicity. It has also been used for dying wood, silk, and paper, as well as a histological stain. Gentian Violet: A dye that is a mixture of violet rosanilinis with antibacterial, antifungal, and anthelmintic properties. | organic chloride salt | anthelminthic drug; antibacterial agent; antifungal agent; antiseptic drug; histological dye |
| 1-naphthylisothiocyanate | 1-Naphthylisothiocyanate: A tool for the study of liver damage which causes bile stasis and hyperbilirubinemia acutely and bile duct hyperplasia and biliary cirrhosis chronically, with changes in hepatocyte function. It may cause skin and kidney damage. | isothiocyanate | insecticide |
| formestane | 17-oxo steroid; 3-oxo-Delta(4) steroid; enol; hydroxy steroid | antineoplastic agent; EC 1.14.14.14 (aromatase) inhibitor | |
| 1,4-dimethylnaphthalene | 1,4-dimethylnaphthalene : A dimethylnaphthalene carrying methyl groups at positions 1 and 4. | dimethylnaphthalene | |
| 1,2-dimethylnaphthalene | 1,2-dimethylnaphthalene : A dimethylnaphthalene carrying methyl groups at positions 1 and 2. dimethylnaphthalene : Any member of the class of naphthalenes carrying two methyl groups at unspecified positions. | dimethylnaphthalene | |
| 1,6-dimethylnaphthalene | 1,6-dimethylnaphthalene: structure in first source | dimethylnaphthalene | |
| 2,6-dimethylnaphthalene | 2,6-dimethylnaphthalene : A dimethylnaphthalene carrying methyl groups at positions 2 and 6. 2,6-dimethylnaphthalene: RN given refers to parent cpd | dimethylnaphthalene | environmental contaminant |
| 2,2-dimethylbutyric acid | 2,2-dimethylbutyric acid : A branched-chain fatty acid and metabolite of the lactone prodrug simvastatin, whose sodium salt is potentially useful for the treatment of thalassaemias and haemoglobinopathies. 2,2-dimethylbutyric acid: structure given in first source; plasma metabolite of simvastatin | dimethylbutyric acid | metabolite |
| alpha-naphthoflavone | alpha-naphthoflavone : An extended flavonoid resulting from the formal fusion of a benzene ring with the h side of flavone. A synthetic compound, it is an inhibitor of aromatase (EC 1.14.14.14). alpha-naphthoflavone: inhibits P4501A1 and P4501A2; stimulates some activities of P4503A4 | extended flavonoid; naphtho-gamma-pyrone; organic heterotricyclic compound | aryl hydrocarbon receptor agonist; aryl hydrocarbon receptor antagonist; EC 1.14.14.14 (aromatase) inhibitor |
| 3-methylquinoline | methylquinoline | xenobiotic | |
| 3-hydroxyacetanilide | metacetamol : A derivative of phenol which has an acetamido substituent located meta to the phenolic -OH group. It is a non-toxic regioisomer of paracetamol with analgesic properties, but has never been marketed as a drug. | acetamides; phenols | non-narcotic analgesic |
| Berberine chloride (TN) | organic molecular entity | ||
| 4-hexanolide | gamma-caprolactone : A gamma-lactone that is oxolan-2-one substituted by an ethyl group at position 5. | butan-4-olide | human blood serum metabolite |
| decan-4-olide | gamma-decalactone : A gamma-lactone that is oxolan-2-one substituted by a hexyl group at position 5. | gamma-lactone; tetrahydrofuranone | anticonvulsant; flavouring agent; food additive |
| vinblastine | |||
| 2,6-dimethylquinoline | 2,6-dimethylquinoline: from roots of Peucedanum praeruptorum II | ||
| tribromsalan | tribromosalicylanilide : A salicylanilide derivative with bromo- substituents at C-3 and C-5 of the salicylate moiety and at C-4 of the anilide moiety. tribromsalan: germicide; structure | salicylanilides | |
| 2-amino-6-methoxybenzothiazole | 2-amino-6-methoxybenzothiazole: RN given refers to parent cpd | ||
| 4-chlorobiphenyl | 4-chlorobiphenyl : A monochlorobiphenyl carrying a chloro substituent at position 4. | monochlorobiphenyl | |
| gamma-dodecalactone | gamma-dodecalactone : A gamma-lactone that is oxolan-2-one substituted by an octyl group at position 5. gamma-dodecalactone: structure in first source | gamma-lactone | bacterial metabolite; fungal metabolite; volatile oil component |
| tranylcypromine | (1R,2S)-tranylcypromine : A 2-phenylcyclopropan-1-amine that is the (1R,2S)-enantiomer of tranylcypromine. tranylcypromine : A racemate comprising equal amounts of (1R,2S)- and (1S,2R)-2-phenylcyclopropan-1-amine. An irreversible monoamine oxidase inhibitor that is used as an antidepressant (INN tranylcypromine). Tranylcypromine: A propylamine formed from the cyclization of the side chain of amphetamine. This monoamine oxidase inhibitor is effective in the treatment of major depression, dysthymic disorder, and atypical depression. It also is useful in panic and phobic disorders. (From AMA Drug Evaluations Annual, 1994, p311) | 2-phenylcyclopropan-1-amine | |
| dexpropranolol | propranolol | ||
| stanozolol | stanozolol : An organic heteropentacyclic compound resulting from the formal condensation of the 3-keto-aldehyde moiety of oxymetholone with hydrazine. Like oxymetholone, it is a synthetic anabolic steroid. It has both anabolic and androgenic properties, and has been used to treat hereditary angioedema and various vascular disorders. It has also been widely abused by professional athletes. Stanozolol: A synthetic steroid that has anabolic and androgenic properties. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1194) | 17beta-hydroxy steroid; anabolic androgenic steroid; organic heteropentacyclic compound; tertiary alcohol | anabolic agent; androgen |
| clemastine | clemastine : 2-[(2R)-1-Methylpyrrolidin-2-yl]ethanol in which the hydrogen of the hydroxy group is substituted by a 1-(4-chlorophenyl)-1-phenylethyl group (R configuration). An antihistamine with antimuscarinic and moderate sedative properties, it is used as its fumarate salt for the symptomatic relief of allergic conditions such as rhinitis, urticaria, conjunctivitis and in pruritic (severe itching) skin conditions. Clemastine: A histamine H1 antagonist used as the hydrogen fumarate in hay fever, rhinitis, allergic skin conditions, and pruritus. It causes drowsiness. | monochlorobenzenes; N-alkylpyrrolidine | anti-allergic agent; antipruritic drug; H1-receptor antagonist; muscarinic antagonist |
| danazol | Danazol: A synthetic steroid with antigonadotropic and anti-estrogenic activities that acts as an anterior pituitary suppressant by inhibiting the pituitary output of gonadotropins. It possesses some androgenic properties. Danazol has been used in the treatment of endometriosis and some benign breast disorders. | 17beta-hydroxy steroid; terminal acetylenic compound | anti-estrogen; estrogen antagonist; geroprotector |
| metergoline | metergoline : An ergoline alkaloid that is the N-benzyloxycarbonyl derivative of lysergamine. A 5-HT2 antagonist. Also 5-HT1 antagonist and 5-HT1D ligand. Has moderate affinity for 5-HT6 and high affinity for 5-HT7. Metergoline: A dopamine agonist and serotonin antagonist. It has been used similarly to BROMOCRIPTINE as a dopamine agonist and also for MIGRAINE DISORDERS therapy. | carbamate ester; ergoline alkaloid | dopamine agonist; geroprotector; serotonergic antagonist |
| 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 |
| 4-anisaldehyde | 4-anisaldehyde: RN given refers to cpd with specified locants for methoxy moieties; structure in Merck, 9th ed, #696 p-methoxybenzaldehyde : A member of the class of benzaldehydes consisting of benzaldehyde itself carrying a methoxy substituent at position 4. | benzaldehydes | bacterial metabolite; human urinary metabolite; insect repellent; plant metabolite |
| pyrene | pyrene : An ortho- and peri-fused polycyclic arene consisting of four fused benzene rings, resulting in a flat aromatic system. pyrene: structure in Merck Index, 9th ed, #7746 | ortho- and peri-fused polycyclic arene | fluorescent probe; persistent organic pollutant |
| benzonidazole | benznidazole : A monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2-nitroimidazol-1-yl)acetic acid with the aromatic amino group of benzylamine. Used for treatment of Chagas disease. benzonidazole: used in treatment of Chagas' disease | C-nitro compound; imidazoles; monocarboxylic acid amide | antiprotozoal drug |
| 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 |
| acodazole | |||
| paroxetine | paroxetine : A benzodioxole that consists of piperidine bearing 1,3-benzodioxol-5-yloxy)methyl and 4-fluorophenyl substituents at positions 3 and 4 respectively; the (3S,4R)-diastereomer. Highly potent and selective 5-HT uptake inhibitor that binds with high affinity to the serotonin transporter (Ki = 0.05 nM). Ki values are 1.1, 350 and 1100 nM for inhibition of [3H]-5-HT, [3H]-l-NA and [3H]-DA uptake respectively. Displays minimal affinity for alpha1-, alpha2- or beta-adrenoceptors, 5-HT2A, 5-HT1A, D2 or H1 receptors at concentrations below 1000 nM, however displays weak affinity for muscarinic ACh receptors (Ki = 42 nM). Antidepressant and anxiolytic in vivo. Paroxetine: A serotonin uptake inhibitor that is effective in the treatment of depression. | aromatic ether; benzodioxoles; organofluorine compound; piperidines | antidepressant; anxiolytic drug; hepatotoxic agent; P450 inhibitor; serotonin uptake inhibitor |
| 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 | |
| oltipraz | oltipraz : A 1,2-dithiole that is 3H-1,2-dithiole-3-thione substituted at positions 4 and 5 by methyl and pyrazin-2-yl groups respectively. | 1,2-dithiole; pyrazines | angiogenesis modulating agent; antimutagen; antineoplastic agent; antioxidant; EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor; neurotoxin; protective agent; schistosomicide drug |
| pergolide | pergolide : A diamine that is ergoline in which the beta-hydrogen at position 8 is replaced by a (methylthio)methyl group and the hydrogen attached to the piperidine nitrogen (position 6) is replaced by a propyl group. A dopamine D2 receptor agonist which also has D1 and D2 agonist properties, it is used as the mesylate salt in the management of Parkinson's disease, although it was withdrawn from the U.S. and Canadian markets in 2007 due to an increased risk of cardiac valve dysfunction. Pergolide: A long-acting dopamine agonist which has been used to treat PARKINSON DISEASE and HYPERPROLACTINEMIA but withdrawn from some markets due to potential for HEART VALVE DISEASES. | diamine; methyl sulfide; organic heterotetracyclic compound | antiparkinson drug; dopamine agonist |
| amonafide | xanafide: salt formulation of amonafide; DNA-intercalating agent and topoisomerase II inhibitor | isoquinolines | |
| bucindolol | bucindolol: an indolyl-tert-butyl-phenoxypropanolamine benzonitrile derivative | ||
| bambuterol | bambuterol : A carbamate ester that is terbutaline in which both of the phenolic hydroxy groups have been protected as the corresponding N,N-dimethylcarbamates. A long acting beta-adrenoceptor agonist used in the treatment of asthma, it is a prodrug for terbutaline. bambuterol: selective inhibitor of butyrylcholinesterase & acetylcholinesterase | carbamate ester; phenylethanolamines | anti-asthmatic drug; beta-adrenergic agonist; bronchodilator agent; EC 3.1.1.7 (acetylcholinesterase) inhibitor; prodrug; sympathomimetic agent; tocolytic agent |
| atomoxetine | atomoxetine : A secondary amino compound having methyl and 3-(2-methylphenoxy)-3-phenylpropan-1-yl substituents. | aromatic ether; secondary amino compound; toluenes | adrenergic uptake inhibitor; antidepressant; environmental contaminant; xenobiotic |
| lm 985 | LM 985: structure given in first source; RN given refers to parent cpd | ||
| 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 | |
| liarozole | liarozole: inhibits all-trans-retinoic acid 4-hydroxylase; effective against hormone-dependent and hormone-independent tumors; R 75251 is chlorohydrate of R 61405; a potent inhibitor of retinoic acid metabolism; USAN name - liarozole fumarate | benzimidazoles | |
| mibefradil | Mibefradil: A benzimidazoyl-substituted tetraline that selectively binds and inhibits CALCIUM CHANNELS, T-TYPE. | tetralins | T-type calcium channel blocker |
| tenidap | tenidap: structure given in first source; RN refers to (Z)-isomer | ||
| duloxetine | duloxetine | ||
| 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 | ||
| 4,5'-dimethylangelicin | furanocoumarin | ||
| 2,4(1h,3h)-quinazolinedione | 2,4(1H,3H)-quinazolinedione: structure given in first source | ||
| 2-adamantanol | |||
| bupivacaine hydrochloride | 1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide hydrochloride : A hydrochloride obtained by combining 1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide with one molar equivalent of hydrochloric acid. bupivacaine hydrochloride (anhydrous) : A racemate composed of equimolar amounts of dextrobupivacaine hydrochloride and levobupivacaine hydrochloride. The monohydrate form is commonly used as a local anaesthetic. | hydrochloride; racemate | adrenergic antagonist; amphiphile; EC 3.1.1.8 (cholinesterase) inhibitor; EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor; local anaesthetic |
| 4-methylumbelliferyl phosphate | |||
| proadifen hydrochloride | |||
| secoisolariciresinol | (-)-secoisolariciresinol : An enantiomer of secoisolariciresinol having (-)-(2R,3R)-configuration. secoisolariciresinol : A lignan that is butane-1,4-diol in which the 2 and 3 positions are substituted by 4-hydroxy-3-methoxybenzyl groups secoisolariciresinol: RN given refers to ((R-(R*,R*))-isomer); RN for cpd without isomeric designation not available 8/89; precursor of lignans found in human urine; structure given in first source | secoisolariciresinol | antidepressant; phytoestrogen; plant metabolite |
| rutecarpine | rutacarpine: from Evodia rutaecarpa; an ingredient in zhuyu hewei zhitong capsules | beta-carbolines | |
| prodipin | |||
| milnacipran | Milnacipran: A cyclopropanecarboxamide serotonin and norepinephrine reuptake inhibitor (SNRI) that is used in the treatment of FIBROMYALGIA. | acetamides | |
| esreboxetine | esreboxetine: a norepinephrine reuptake inhibitor | aromatic ether | |
| mizolastine | benzimidazoles | ||
| pinocembrin | pinocembrin : A dihydroxyflavanone in which the two hydroxy groups are located at positions 5 and 7. A natural product found in Piper sarmentosum and Cryptocarya chartacea. | (2S)-flavan-4-one; dihydroxyflavanone | antineoplastic agent; antioxidant; metabolite; neuroprotective agent; vasodilator agent |
| isopimpinellin | isopimpinellin: from Ruta graveolens & Heracleum lanatum; structure | psoralens | |
| 5-hydroxyflavone | flavones | ||
| 2(3h)-benzofuranone | 2(3H)-benzofuranone: structure in first source | ||
| sertraline | sertraline : A member of the class of tetralins that is tetralin which is substituted at positions 1 and 4 by a methylamino and a 3,4-dichlorophenyl group, respectively (the S,S diastereoisomer). A selective serotonin-reuptake inhibitor (SSRI), it is administered orally as the hydrochloride salt as an antidepressant for the treatment of depression, obsessive-compulsive disorder, panic disorder and post-traumatic stress disorder. Sertraline: A selective serotonin uptake inhibitor that is used in the treatment of depression. | dichlorobenzene; secondary amino compound; tetralins | antidepressant; serotonin uptake inhibitor |
| pirlindole | pirlindole: RN given refers to parent cpd; synonym pyrazidol refers to mono-HCl; structure in Negwer, 5th ed, #2812 | carbazoles | |
| bufuralol | bufuralol: RN given refers to cpd without isomeric designation; structure | benzofurans | |
| bay h 2049 | batracylin: structure given in first source | ||
| avarol | avarol: RN given refers to parent cpd; extract from Dysidea avara(sea sponge) | ||
| hesperetin | 3'-hydroxyflavanones; 4'-methoxyflavanones; monomethoxyflavanone; trihydroxyflavanone | antineoplastic agent; antioxidant; plant metabolite | |
| sesamin | (+)-sesamin : A lignan that consists of tetrahydro-1H,3H-furo[3,4-c]furan substituted by 1,3-benzodioxole groups at positions 1 and 4 (the 1S,3aR,4S,6aR stereoisomer). Isolated from Cinnamomum camphora, it exhibits cytotoxic activity. | benzodioxoles; furofuran; lignan | antineoplastic agent; neuroprotective agent; plant metabolite |
| eperezolid | |||
| homoeriodictyol | homoeriodictyol : A trihydroxyflavanone that consists of 3'-methoxyflavanone in which the three hydroxy substituents are located at positions 4', 5, and 7. homoeriodictyol: structure in first source | 3'-methoxyflavanones; 4'-hydroxyflavanones; monomethoxyflavanone; trihydroxyflavanone | flavouring agent; metabolite |
| 1-benzylimidazole | 1-benzylimidazole: inhibits human thromboxane synthetase | ||
| bexarotene | benzoic acids; naphthalenes; retinoid | antineoplastic agent | |
| phenylalanylphenylalanylamide | |||
| nicotine | (S)-nicotine : A 3-(1-methylpyrrolidin-2-yl)pyridine in which the chiral centre has S-configuration. The naturally occurring and most active enantiomer of nicotine, isolated from Nicotiana tabacum. | 3-(1-methylpyrrolidin-2-yl)pyridine | anxiolytic drug; biomarker; immunomodulator; mitogen; neurotoxin; nicotinic acetylcholine receptor agonist; peripheral nervous system drug; phytogenic insecticide; plant metabolite; psychotropic drug; teratogenic agent; xenobiotic |
| cinchonine | (8xi)-cinchonan-9-ol; cinchona alkaloid | metabolite | |
| levobupivacaine | levobupivacaine : The (S)-(-)-enantiomer of bupivacaine. Levobupivacaine: S-enantiomer of bupivacaine that is used as a local anesthetic and for regional nerve blocks, including EPIDURAL ANESTHESIA. | 1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide | adrenergic antagonist; amphiphile; EC 3.1.1.8 (cholinesterase) inhibitor; EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor; local anaesthetic |
| sr 2555 | |||
| 6-paradol | 6-paradol: induces apoptosis; structure in first source | ketone; monomethoxybenzene; phenols | |
| allocryptopine | aromatic ether; cyclic acetal; cyclic ketone; dibenzazecine alkaloid; organic heterotetracyclic compound; tertiary amino compound | ||
| phellopterin | phellopterin: a naturally occurring furanocoumarin found in roots of Angelica dahurica; structure in first source | psoralens | |
| dihydrolenperone | dihydrolenperone: structure given in first source | ||
| hepsulfam | hepsulfam: structure given in first source | ||
| benzyl selenocyanate | benzyl selenocyanate: prevents colon carcinogenesis | ||
| episesamin | 1-asarinine: structure; might this actually be asarinin?(sb) | ||
| sr141716 | amidopiperidine; carbohydrazide; dichlorobenzene; monochlorobenzenes; pyrazoles | anti-obesity agent; appetite depressant; CB1 receptor antagonist | |
| cp-55,940 | |||
| 3,4-methylenedioxyethamphetamine | 1-(1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine : A secondary amino compound that is N-ethylisopropylamine in which a hydrogen of one of the isopropyl methyl groups has been replaced by a 3,4-methylenedioxyphenyl group. 3,4-methylenedioxyethamphetamine: legal replacement for MDMA; RN given for (+-)-isomer; structure given in first source | benzodioxoles; secondary amino compound | |
| sch 28080 | Sch 28080: not related structurally to other known anti-ulcer agents; inhibits histamine-stimulated gastric secretion; prevents gastric lesions induced by aspirin, indomethacin & ethanol | imidazopyridine | |
| mosapride | 4-amino-5-chloro-2-ethoxy-N-({4-[(4-fluorophenyl)methyl]morpholin-2-yl}methyl)benzamide : A benzamide resulting from the formal condensation of the carboxy group of 4-amino-5-chloro-2-ethoxybenzoic acid with the amino group of 1-[4-(4-fluorobenzyl)morpholin-2-yl]methanamine. | aromatic ether; benzamides; monochlorobenzenes; monofluorobenzenes; morpholines; secondary carboxamide; substituted aniline; tertiary amino compound | |
| desethylamodiaquine | desethylamodiaquine: metabolite of amodiaquine | ||
| gefitinib | aromatic ether; monochlorobenzenes; monofluorobenzenes; morpholines; quinazolines; secondary amino compound; tertiary amino compound | antineoplastic agent; epidermal growth factor receptor antagonist | |
| ramatroban | organic molecular entity | ||
| glabridin | hydroxyisoflavans | antiplasmodial drug | |
| 16-fluoro-5-androsten-17-one | 16-fluoro-5-androsten-17-one: RN given refers to the (16alpha)-isomer; RN for cpd without isomeric designation not available 2/91; has antiproliferative effects on HIV-1 and reduces HIV-1 replication | ||
| salicylideneaniline | salicylideneaniline: structure in first source | ||
| chs 828 | aromatic ether | ||
| tariquidar | benzamides | ||
| 5-hydroxy-3',4',6,7-tetramethoxyflavone | 5-hydroxy-3',4',6,7-tetramethoxyflavone: isolated from Artemisia argyi | ||
| 3'-deoxycytidine 5'-triphosphate | |||
| pumosetrag | Pumosetrag: a 5-HT3 receptor agonist MKC-733 on upper gastrointestinal motility in human | ||
| cinacalcet hydrochloride | cinacalcet hydrochloride : A hydrochloride derived from equimolar amounts of cinacalcet and hydrogen chloride. Cinacalcet Hydrochloride: A naphthalene derivative and CALCIMIMETIC AGENT that increases the sensitivity of PARATHYROID GLAND calcium-sensing receptors to serum calcium. This action reduces parathyroid hormone secretion and decreases serum calcium in the treatment of PARATHYROID DISEASES. | hydrochloride | calcimimetic; P450 inhibitor |
| alpha-amino-3-hydroxy-5-methyl-4-isoxazolepropionic acid | |||
| isosakuranetin | 4'-methoxy-5,7-dihydroxyflavanone : A dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and a methoxy group at position 4' (the 2S stereoisomer). isosakuranetin: structure in first source | (2S)-flavan-4-one; 4'-methoxyflavanones; dihydroxyflavanone; monomethoxyflavanone | plant metabolite |
| isolariciresinol | (+)-isolariciresinol : A lignan that is 5,6,7,8-tetrahydronaphthalen-2-ol substituted by hydroxymethyl groups at positions 6 and 7, a methoxy group at position 3 and a 4-hydroxy-3-methoxyphenyl group at position 8. It has been isolated from the roots of Rubia yunnanensis. isolariciresinol: RN given refers to ((1-S-(1alpha,2beta,3alpha))-isomer); structure given in first source | guaiacols; lignan; polyphenol; primary alcohol | plant metabolite |
| anidulafungin | anidulafungin : A semisynthetic echinocandin anti-fungal drug. It is active against Aspergillus and Candida species and is used for the treatment of invasive candidiasis. Anidulafungin: Echinocandin antifungal agent that is used in the treatment of CANDIDEMIA and CANDIDIASIS. | antibiotic antifungal drug; azamacrocycle; echinocandin; heterodetic cyclic peptide; semisynthetic derivative | |
| 8-gingerol | 8-gingerol: isolated from Zingiber officinale | beta-hydroxy ketone; monomethoxybenzene; phenols | |
| 10-gingerol | beta-hydroxy ketone; monomethoxybenzene; phenols | ||
| 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 | |
| pseudoprotopine | pseudoprotopine: from Thalictrum delavayi; structure in first source | ||
| ezlopitant | ezlopitant: structure in first source | ||
| n-methyl-n-(1-phenyl-2-(1-pyrrolidinyl)ethyl)phenylacetamide | N-methyl-N-(1-phenyl-2-(1-pyrrolidinyl)ethyl)phenylacetamide: structure given in first source | ||
| etravirine | aminopyrimidine; aromatic ether; dinitrile; organobromine compound | antiviral agent; HIV-1 reverse transcriptase inhibitor | |
| maduramicin | maduramicin: isolated from Actinomadura rubra | ||
| sr 142806 | |||
| cp 101,606 | traxoprodil mesylate: a selective NMDA antagonist; structure given in first source | ||
| sitosterol, (3beta)-isomer | sitosterol : A member of the class of phytosterols that is stigmast-5-ene substituted by a beta-hydroxy group at position 3. Sobatum: tradename; active fraction of Solanum trilobatum; reduces side-effects of radiation-induced toxicity | 3beta-hydroxy-Delta(5)-steroid; 3beta-sterol; C29-steroid; phytosterols; stigmastane sterol | anticholesteremic drug; antioxidant; mouse metabolite; plant metabolite; sterol methyltransferase inhibitor |
| nsc 36398 | NSC 36398: structure in first source | ||
| n-hydroxy-2,2-diphenylacetamide | N-hydroxy-2,2-diphenylacetamide: a class IIa HDAC inhibitor; structure in first source | ||
| 2-chlorobiphenyl | 2-chlorobiphenyl : A monochlorobiphenyl carrying a single chloro substituent at position 2. 2-chlorobiphenyl: RN from Toxlit chlorobiphenyl : A chloroarene that consists of a biphenyl skeleton substituted by one or more chloro groups. monochlorobiphenyl : A chlorobiphenyl carrying a single chloro substituent at unspecified position. | monochlorobiphenyl | |
| lariciresinol | (+)-lariciresinol : A lignan that is tetrahydrofuran substituted at positions 2, 3 and 4 by 4-hydroxy-3-methoxyphenyl, hydroxymethyl and 4-hydroxy-3-methoxybenzyl groups respectively (the 2S,3R,4R-diastereomer). lariciresinol: found in human urine | aromatic ether; lignan; oxolanes; phenols; primary alcohol | antifungal agent; plant metabolite |
| ritonavir | ritonavir : An L-valine derivative that is L-valinamide in which alpha-amino group has been acylated by a [(2-isopropyl-1,3-thiazol-4-yl)methyl]methylcarbamoyl group and in which a hydrogen of the carboxamide amino group has been replaced by a (2R,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl group. A CYP3A inhibitor and antiretroviral drug from the protease inhibitor class used to treat HIV infection and AIDS, it is often used as a fixed-dose combination with another protease inhibitor, lopinavir. Also used in combination with dasabuvir sodium hydrate, ombitasvir and paritaprevir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver. Ritonavir: An HIV protease inhibitor that works by interfering with the reproductive cycle of HIV. It also inhibits CYTOCHROME P-450 CYP3A. | 1,3-thiazoles; carbamate ester; carboxamide; L-valine derivative; ureas | antiviral drug; environmental contaminant; HIV protease inhibitor; xenobiotic |
| naringenin | (S)-naringenin : The (S)-enantiomer of naringenin. | (2S)-flavan-4-one; naringenin | expectorant; plant metabolite |
| eriodictyol | eriodictyol : A tetrahydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5, 7, 3' and 4' respectively. eriodictyol: structure | 3'-hydroxyflavanones; tetrahydroxyflavanone | |
| quinidine | quinidine : A cinchona alkaloid consisting of cinchonine with the hydrogen at the 6-position of the quinoline ring substituted by methoxy. Quinidine: An optical isomer of quinine, extracted from the bark of the CHINCHONA tree and similar plant species. This alkaloid dampens the excitability of cardiac and skeletal muscles by blocking sodium and potassium currents across cellular membranes. It prolongs cellular ACTION POTENTIALS, and decreases automaticity. Quinidine also blocks muscarinic and alpha-adrenergic neurotransmission. | cinchona alkaloid | alpha-adrenergic antagonist; anti-arrhythmia drug; antimalarial; drug allergen; EC 1.14.13.181 (13-deoxydaunorubicin hydroxylase) inhibitor; EC 3.6.3.44 (xenobiotic-transporting ATPase) inhibitor; muscarinic antagonist; P450 inhibitor; potassium channel blocker; sodium channel blocker |
| linezolid | acetamides; morpholines; organofluorine compound; oxazolidinone | antibacterial drug; protein synthesis inhibitor | |
| raubasine | ajmalicine : A monoterpenoid indole alkaloid with formula C21H24N2O3, isolated from several Rauvolfia and Catharanthus species. It is a selective alpha1-adrenoceptor antagonist used for the treatment of high blood pressure. | methyl ester; monoterpenoid indole alkaloid; organic heteropentacyclic compound | alpha-adrenergic antagonist; antihypertensive agent; vasodilator agent |
| gingerol | gingerol : A beta-hydroxy ketone that is 5-hydroxydecan-3-one substituted by a 4-hydroxy-3-methoxyphenyl moiety at position 1; believed to inhibit adipogenesis. It is a constituent of fresh ginger. gingerol: an active ingredient in GINGER along with SHOGAOL. a nonvolatile methoxy phenyl decanone | beta-hydroxy ketone; guaiacols | antineoplastic agent; plant metabolite |
| sb 221284 | SB 221284: 5-HT(2C/2B) receptor antagonist; structure in first source | indolyl carboxylic acid | |
| sb 228357 | SB 228357: a neuroleptic with equivalent or higher antagonist affinity for 5-HT2 than for dopamine D2 receptor | indolyl carboxylic acid | |
| sb 243213 | SB 243213: a 5-HT2c inverse agonist; structure in first source | indolyl carboxylic acid | |
| 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 |
| om99-2 | OM99-2: eight-residue memapsin 2 inhibitor; structure in first source | ||
| 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 |
| 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 |
| ketoconazole | (2R,4S)-ketoconazole : A cis-1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine which dioxolane moiety has (2R,4S)-configuration. | cis-1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine | |
| conidendrin | conidendrin: RN given for (3aR-(3aalpha,4alpha,9alpha,9abeta))-isomer; a phenyl-naphthyl-furanolactone | lignan | metabolite |
| pd 146626 | kb-NB165-09: inhibitor of protein kinase D; structure in first source | ||
| tenofovir | tenofovir (anhydrous) : A member of the class of phosphonic acids that is methylphosphonic acid in which one of the methyl hydrogens is replaced by a [(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy group. An inhibitor of HIV-1 reverse transcriptase, the bis(isopropyloxycarbonyloxymethyl) ester (disoproxil ester) prodrug is used as the fumaric acid salt in combination therapy for the treatment of HIV infection. | nucleoside analogue; phosphonic acids | antiviral drug; drug metabolite; HIV-1 reverse transcriptase inhibitor |
| 6,8-diprenylgenistein | 5,7,4'-trihydroxy-6,8-diprenylisoflavone : A member of the class of 7-hydroxyisoflavones that is genistein substituted by prenyl groups at positions 6 and 8. It has been isolated from Derris scandens and Glycyrrhiza uralensis. 6,8-diprenylgenistein: a lysoPAF acetyltransferase inhibitor isolated from licorice root; structure in first source | 7-hydroxyisoflavones | antibacterial agent; plant metabolite |
| Euchrestaflavanone A | flavanones | ||
| abt 492 | WQ 3034: structure in first source | ||
| bay 57-1293 | pritelivir: herpes simplex virus 1 helicase-primase inhibitor | ||
| bms-488043 | BMS-488043: anti-HIV agent | ||
| isoliquiritigenin | chalcones | antineoplastic agent; biological pigment; EC 1.14.18.1 (tyrosinase) inhibitor; GABA modulator; geroprotector; metabolite; NMDA receptor antagonist | |
| dibenzylidene acetone | dibenzylidene acetone: structure in first source | ||
| cannabidiol | cannabidiol : An cannabinoid that is cyclohexene which is substituted by a methyl group at position 1, a 2,6-dihydroxy-4-pentylphenyl group at position 3, and a prop-1-en-2-yl group at position 4. Cannabidiol: Compound isolated from Cannabis sativa extract. | olefinic compound; phytocannabinoid; resorcinols | antimicrobial agent; plant metabolite |
| quinidine sulfate | |||
| vesamicol | piperidines | ||
| pongamol | pongamol: from Pongamia pinnata fruits; structure in first source | ||
| lobeline | |||
| vu0099704 | VU0099704: an antagonist of protease activated receptor 4 (PAR-4); structure in first source | ||
| cid755673 | CID755673: a potent and selective inhibitor of protein kinase D; structure in first source | benzofurans | |
| cotinine | (-)-cotinine : An N-alkylpyrrolidine that consists of N-methylpyrrolidinone bearing a pyridin-3-yl substituent at position C-5 (the 5S-enantiomer). It is an alkaloid commonly found in Nicotiana tabacum. Cotinine: The N-glucuronide conjugate of cotinine is a major urinary metabolite of NICOTINE. It thus serves as a biomarker of exposure to tobacco SMOKING. It has CNS stimulating properties. | N-alkylpyrrolidine; pyridines; pyrrolidin-2-ones; pyrrolidine alkaloid | antidepressant; biomarker; human xenobiotic metabolite; plant metabolite |
| 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 |
| enclomiphene | Enclomiphene: The trans or (E)-isomer of clomiphene. | ||
| terbinafine | acetylenic compound; allylamine antifungal drug; enyne; naphthalenes; tertiary amine | EC 1.14.13.132 (squalene monooxygenase) inhibitor; P450 inhibitor; sterol biosynthesis inhibitor | |
| n-hydroxy-n'-(4-butyl-2-methylphenyl)formamidine | HET0016: 20-Hydroxyeicosatetraenoic Acid synthesis inhibitor | toluenes | |
| lch-7749944 | LCH-7749944: potent p21-activated kinase 4 inhibitor, structure in first source | ||
| hirsutine, (16e,20beta)-isomer | alkaloid | metabolite | |
| maraviroc | tropane alkaloid | ||
| telaprevir | cyclopentapyrrole; cyclopropanes; oligopeptide; pyrazines | antiviral drug; hepatitis C protease inhibitor; peptidomimetic | |
| 6-methyl-2-(phenylethynyl)pyridine | 2-methyl-6-(phenylethynyl)pyridine : A methylpyridine that coinsists of 2-methylp[yridine bearing an additional phenylethynyl group at position 6. Potent and highly selective non-competitive antagonist at the mGlu5 receptor subtype (IC50 = 36 nM) and a positive allosteric modulator at mGlu4 receptors. Centrally active following systemic administration in vivo. Reverses mechanical hyperalgesia in the inflamed rat hind paw. 6-methyl-2-(phenylethynyl)pyridine: an mGlu5 antagonist | acetylenic compound; methylpyridines | anxiolytic drug; metabotropic glutamate receptor antagonist |
| quinine | cinchona alkaloid | antimalarial; muscle relaxant; non-narcotic analgesic | |
| mitragynine | monoterpenoid indole alkaloid | ||
| 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 |
| ici 199441 | acetamides | ||
| uccf-029 | organic heterotricyclic compound; organooxygen compound | ||
| sb 242084 | 6-chloro-5-methyl-1-((2-(2-methylpyrid-3-yloxy)pyrid-5-yl)carbamoyl)indoline: 5-HT(2C) receptor inverse agonist (antagonist); structure in first source | ||
| bw 723c86 | tryptamines | ||
| 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 | |
| acacetin | 5,7-dihydroxy-4'-methoxyflavone : A monomethoxyflavone that is the 4'-methyl ether derivative of apigenin. | dihydroxyflavone; monomethoxyflavone | anticonvulsant; plant metabolite |
| apigenin | Chamomile: Common name for several daisy-like plants (MATRICARIA; TRIPLEUROSPERMUM; ANTHEMIS; CHAMAEMELUM) native to Europe and Western Asia, now naturalized in the United States and Australia. | trihydroxyflavone | antineoplastic agent; metabolite |
| luteolin | 3'-hydroxyflavonoid; tetrahydroxyflavone | angiogenesis inhibitor; anti-inflammatory agent; antineoplastic agent; apoptosis inducer; c-Jun N-terminal kinase inhibitor; EC 2.3.1.85 (fatty acid synthase) inhibitor; immunomodulator; nephroprotective agent; plant metabolite; radical scavenger; vascular endothelial growth factor receptor antagonist | |
| 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 |
| chrysoeriol | 4',5,7-trihydroxy-3'-methoxyflavone : The 3'-O-methyl derivative of luteolin. chrysoeriol: isolated from leaves of Eurya japonica & E. emarginata | monomethoxyflavone; trihydroxyflavone | antineoplastic agent; antioxidant; metabolite |
| 3-methylkaempferol | 3-methoxyapigenin : A trihydroxyflavone that is apigenin substituted by a methoxy group at position 3. 3-methylkaempferol: structure in first source | monomethoxyflavone; trihydroxyflavone | plant metabolite |
| kaempferol | 7-hydroxyflavonol; flavonols; tetrahydroxyflavone | antibacterial agent; geroprotector; human blood serum metabolite; human urinary metabolite; human xenobiotic metabolite; plant metabolite | |
| amphotericin b | amphotericin B : A macrolide antibiotic used to treat potentially life-threatening fungal infections. Amphotericin B: Macrolide antifungal antibiotic produced by Streptomyces nodosus obtained from soil of the Orinoco river region of Venezuela. | antibiotic antifungal drug; macrolide antibiotic; polyene antibiotic | antiamoebic agent; antiprotozoal drug; bacterial metabolite |
| isobavachalcone | isobavachalcone : A member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 4' and a prenyl group at position 3'. isobavachalcone: RN given for (E)-isomer; structure in first source | chalcones; polyphenol | antibacterial agent; metabolite; platelet aggregation inhibitor |
| bruceantin | triterpenoid | ||
| chrysin | chrysin : A dihydroxyflavone in which the two hydroxy groups are located at positions 5 and 7. | 7-hydroxyflavonol; dihydroxyflavone | anti-inflammatory agent; antineoplastic agent; antioxidant; EC 2.7.11.18 (myosin-light-chain kinase) inhibitor; hepatoprotective agent; plant metabolite |
| diosmetin | 3'-hydroxyflavonoid; monomethoxyflavone; trihydroxyflavone | angiogenesis inhibitor; anti-inflammatory agent; antineoplastic agent; antioxidant; apoptosis inducer; bone density conservation agent; cardioprotective agent; plant metabolite; tropomyosin-related kinase B receptor agonist; vasodilator agent | |
| galangin | 5,7-dihydroxyflavonol: antimicrobial from the twigs of Populus nigra x Populus deltoides; structure in first source galangin : A 7-hydroxyflavonol with additional hydroxy groups at positions 3 and 5 respectively; a growth inhibitor of breast tumor cells. | 7-hydroxyflavonol; trihydroxyflavone | antimicrobial agent; EC 3.1.1.3 (triacylglycerol lipase) inhibitor; plant metabolite |
| hyperoside | quercetin 3-O-beta-D-galactopyranoside : A quercetin O-glycoside that is quercetin with a beta-D-galactosyl residue attached at position 3. Isolated from Artemisia capillaris, it exhibits hepatoprotective activity. | beta-D-galactoside; monosaccharide derivative; quercetin O-glycoside; tetrahydroxyflavone | hepatoprotective agent; plant metabolite |
| 3-methylquercetin | isorhamnetin : A monomethoxyflavone that is quercetin in which the hydroxy group at position 3' is replaced by a methoxy group. | 7-hydroxyflavonol; monomethoxyflavone; tetrahydroxyflavone | anticoagulant; EC 1.14.18.1 (tyrosinase) inhibitor; metabolite |
| kaempferide | kaempferide : A monomethoxyflavone that is the 4'-O-methyl derivative of kaempferol. kaempferide: structure in first source | 7-hydroxyflavonol; monomethoxyflavone; trihydroxyflavone | antihypertensive agent; metabolite |
| tamarixetin | tamarixetin : A monomethoxyflavone that is quercetin methylated at position O-4'. Isolated from Cyperus teneriffae. tamarixetin: isolated from Costsus spicatus | 7-hydroxyflavonol; monomethoxyflavone; tetrahydroxyflavone | antioxidant; metabolite |
| trans-2,3',4,5'-tetrahydroxystilbene | trans-2,3',4,5'-tetrahydroxystilbene: hydroxystilbene oxyresveratrol | stilbenoid | |
| shogaol | shogaol: from ginger, ZINGIBER OFFICINALE; less mutagenic than GINGEROL; structure given in first source | enone; monomethoxybenzene; phenols | |
| ellagic acid | catechols; cyclic ketone; lactone; organic heterotetracyclic compound; polyphenol | antioxidant; EC 1.14.18.1 (tyrosinase) inhibitor; EC 2.3.1.5 (arylamine N-acetyltransferase) inhibitor; EC 2.4.1.1 (glycogen phosphorylase) inhibitor; EC 2.5.1.18 (glutathione transferase) inhibitor; EC 2.7.1.127 (inositol-trisphosphate 3-kinase) inhibitor; EC 2.7.1.151 (inositol-polyphosphate multikinase) inhibitor; EC 2.7.4.6 (nucleoside-diphosphate kinase) inhibitor; EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor; EC 5.99.1.2 (DNA topoisomerase) inhibitor; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; food additive; fungal metabolite; geroprotector; plant metabolite; skin lightening agent | |
| 7-hydroxyflavone | 7-hydroxyflavone : A hydroxyflavonoid in which the flavone nucleus is substituted at position 7 by a hydroxy group. | hydroxyflavonoid | |
| codeine | morphinane alkaloid; organic heteropentacyclic compound | antitussive; drug allergen; environmental contaminant; opioid analgesic; opioid receptor agonist; prodrug; xenobiotic | |
| cyclosporine | ramihyphin A: one of the metabolites produced by Fusarium sp. S-435; RN given refers to cpd with unknown MF | homodetic cyclic peptide | anti-asthmatic drug; anticoronaviral agent; antifungal agent; antirheumatic drug; carcinogenic agent; dermatologic drug; EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor; geroprotector; immunosuppressive agent; metabolite |
| naloxone | naloxone : A synthetic morphinane alkaloid that is morphinone in which the enone double bond has been reduced to a single bond, the hydrogen at position 14 has been replaced by a hydroxy group, and the methyl group attached to the nitrogen has been replaced by an allyl group. A specific opioid antagonist, it is used (commonly as its hydrochloride salt) to reverse the effects of opioids, both following their use of opioids during surgery and in cases of known or suspected opioid overdose. Naloxone: A specific opiate antagonist that has no agonist activity. It is a competitive antagonist at mu, delta, and kappa opioid receptors. | morphinane alkaloid; organic heteropentacyclic compound; tertiary alcohol | antidote to opioid poisoning; central nervous system depressant; mu-opioid receptor antagonist |
| blebbistatin | (S)-blebbistatin : The (S)-enantiomer of blebbistatin. | blebbistatin; tertiary alpha-hydroxy ketone | |
| geldanamycin | 1,4-benzoquinones; ansamycin; carbamate ester; organic heterobicyclic compound | antimicrobial agent; antineoplastic agent; antiviral agent; cysteine protease inhibitor; Hsp90 inhibitor | |
| istradefylline | oxopurine | ||
| sb 223412 | SB 223412: SB-223412 is the (S)-(-)-isomer; RN given for (S)-isomer; structure in first source | ||
| (3r)-((2,3-dihydro-5-methyl-3-((4-morpholinyl)methyl)pyrrolo-(1,2,3-de)-1,4-benzoxazin-6-yl)(1-naphthalenyl))methanone | WIN 55212-2 : A organic heterotricyclic compound that is 5-methyl-3-(morpholin-4-ylmethyl)-2,3-dihydro[1,4]oxazino[2,3,4-hi]indole substituted at position 6 by a 1-naphthylcarbonyl group. | morpholines; naphthyl ketone; organic heterotricyclic compound; synthetic cannabinoid | analgesic; apoptosis inhibitor; neuroprotective agent |
| kaempferol 3-o-rhamnoside | afzelin : A glycosyloxyflavone that is kaempferol attached to an alpha-L-rhamnosyl residue at position 3 via a glycosidic linkage. kaempferol 3-O-rhamnoside: from apple (Malus domestica) leaves; structure in first source | glycosyloxyflavone; monosaccharide derivative; trihydroxyflavone | anti-inflammatory agent; antibacterial agent; plant metabolite |
| eurycarpin b | eurycarpin B: from the roots of Glycyrrhiza eurycarpa; structure in first source | isoflavonoid | |
| fluvoxamine | fluvoxamine : An oxime O-ether that is benzene substituted by a (1E)-N-(2-aminoethoxy)-5-methoxypentanimidoyl group at position 1 and a trifluoromethyl group at position 4. It is a selective serotonin reuptake inhibitor that is used for the treatment of obsessive-compulsive disorder. Fluvoxamine: A selective serotonin reuptake inhibitor that is used in the treatment of DEPRESSION and a variety of ANXIETY DISORDERS. | (trifluoromethyl)benzenes; 5-methoxyvalerophenone O-(2-aminoethyl)oxime | antidepressant; anxiolytic drug; serotonin uptake inhibitor |
| palbociclib | aminopyridine; aromatic ketone; cyclopentanes; piperidines; pyridopyrimidine; secondary amino compound; tertiary amino compound | antineoplastic agent; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor | |
| ermanin | 3,4'-dimethylkaempferol : A dimethoxyflavone that is kaempferol in which the hydroxy groups at position 3 and 4' have been replaced by methoxy groups. It is a component of bee glue and isolated from several plant species including Tanacetum microphyllum. ermanin: from Tanacetum microphyllum; structure given in first source | dihydroxyflavone; dimethoxyflavone | anti-inflammatory agent; antimycobacterial drug; antineoplastic agent; apoptosis inducer; plant metabolite |
| sulindac sulfide | sulindac sulfide : An aryl sulfide that is a metabolite of sulindac. A non-steroidal anti-inflammatory drug, which also has anticancer activity. sulindac sulfide: sulfated analog of indomethacin & inhibitor of prostaglandin synthesis in vitro; RN given refers to cpd without isomeric designation; structure given in first source | aryl sulfide; monocarboxylic acid; organofluorine compound | antineoplastic agent; apoptosis inducer; non-steroidal anti-inflammatory drug |
| oxiconazole | oxiconazole : An oxime O-ether that is the 2,4-dichlorobenzyl ether of the oxime obtained by formal condensation of hydroxylamine with the carbonyl group of acetopnenone in which the phenyl group is substituted by chlorines at positions 2 and 4, and in which one of the hydrogens of the methyl group is replaced by a 1H-imidazol-1-yl group. An antifungal agent, it is used (generally as the nitrate salt) in creams and powders for the topical treatment of fungal skin infections. oxiconazole: RN given refers to parent cpd(Z)-isomer; structure given in first source | conazole antifungal drug; dichlorobenzene; imidazole antifungal drug; imidazoles; oxime O-ether | antiinfective agent |
| 2,4,3',5'-tetramethoxystilbene | 2,4,3',5'-tetramethoxystilbene: potent inhibitor of human cytochrome P450 1B1; an antihypertensive agent; structure in first source | ||
| naltrexone | naltrexone : An organic heteropentacyclic compound that is naloxone substituted in which the allyl group attached to the nitrogen is replaced by a cyclopropylmethyl group. A mu-opioid receptor antagonist, it is used to treat alcohol dependence. Naltrexone: Derivative of noroxymorphone that is the N-cyclopropylmethyl congener of NALOXONE. It is a narcotic antagonist that is effective orally, longer lasting and more potent than naloxone, and has been proposed for the treatment of heroin addiction. The FDA has approved naltrexone for the treatment of alcohol dependence. | cyclopropanes; morphinane-like compound; organic heteropentacyclic compound | antidote to opioid poisoning; central nervous system depressant; environmental contaminant; mu-opioid receptor antagonist; xenobiotic |
| dextromethorphan | dextromethorphan : A 6-methoxy-11-methyl-1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene in which the sterocenters at positions 4a, 10 and 10a have S-configuration. It is a prodrug of dextrorphan and used as an antitussive drug for suppressing cough. Dextromethorphan: Methyl analog of DEXTRORPHAN that shows high affinity binding to several regions of the brain, including the medullary cough center. This compound is an NMDA receptor antagonist (RECEPTORS, N-METHYL-D-ASPARTATE) and acts as a non-competitive channel blocker. It is one of the widely used ANTITUSSIVES, and is also used to study the involvement of glutamate receptors in neurotoxicity. | 6-methoxy-11-methyl-1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene | antitussive; environmental contaminant; neurotoxin; NMDA receptor antagonist; oneirogen; prodrug; xenobiotic |
| indinavir sulfate | Indinavir: A potent and specific HIV protease inhibitor that appears to have good oral bioavailability. | dicarboxylic acid diamide; N-(2-hydroxyethyl)piperazine; piperazinecarboxamide | HIV protease inhibitor |
| 3,3',4,5'-tetramethoxy-trans-stilbene | (E)-3,4,3',5'-tetramethoxystilbene: from the leaves of Eugenia rigida; structure in first source | ||
| 3,4',5-trimethoxystilbene | 3,4',5-trimethoxystilbene: structure in first source | ||
| bedaquiline | bedaquiline : A quinoline-based antimycobacterial drug used (as its fumarate salt) for the treatment of pulmonary multi-drug resistant tuberculosis by inhibition of ATP synthase, an enzyme essential for the replication of the mycobacteria. bedaquiline: a diarylquinoline Antitubercular Agent | aromatic ether; naphthalenes; organobromine compound; quinolines; tertiary alcohol; tertiary amino compound | antitubercular agent; ATP synthase inhibitor |
| zerumbone | zerumbone : A sesquiterpenoid and cyclic ketone that is (1E,4E,8E)-alpha-humulene which is substituted by an oxo group at the carbon atom attached to two double bonds. It is obtained by steam distillation from a type of edible ginger, Zingiber zerumbet Smith, grown particularly in southeast Asia. zerumbone: RN given for (E,E,E)-isomer; structure in first source | cyclic ketone; sesquiterpenoid | anti-inflammatory agent; glioma-associated oncogene inhibitor; plant metabolite |
| 2,5-bis(4-hydroxy-3-methoxybenzylidene)cyclopentanone | 2,5-bis(4-hydroxy-3-methoxybenzylidene)cyclopentanone: has antineoplastic activity; structure in first source | ||
| l 754394 | L 754394: a potent and specific inhibitor of the HIV-1 protease; structure given in first source | ||
| bms 806 | BMS 806: prevents entry of HIV into cells by binding HIV envelope protein gp120; no further info available 4/2002 | ||
| 4-hydroxylonchocarpin | 4-hydroxylonchocarpin: structure in first source | ||
| mdl 73811 | |||
| axitinib | aryl sulfide; benzamides; indazoles; pyridines | antineoplastic agent; tyrosine kinase inhibitor; vascular endothelial growth factor receptor antagonist | |
| rilpivirine | aminopyrimidine; nitrile | EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor; HIV-1 reverse transcriptase inhibitor | |
| hylin | |||
| bms 433771 | |||
| scy-635 | |||
| opc-67683 | OPC-67683: an antitubercular agent | piperidines | |
| a 419259 | |||
| l-165041 | 4-(3-(2-propyl-3-hydroxy-4-acetyl)phenoxy)propyloxyphenoxy acetic acid: a PPAR-delta agonist has regulatory effects on a variety of adipokines, and these effects might explain some of their metabolic function. | aromatic ketone | |
| ispinesib | benzamides | ||
| fk 866 | N-(4-(1-benzoylpiperidin-4-yl)butyl)-3-(pyridin-3-yl)acrylamide: inhibits nicotinamide phosphoribosyltransferase; structure in first source | benzamides; N-acylpiperidine | |
| (3S,6S,9S,12R)-3-[(2S)-Butan-2-yl]-6-[(1-methoxyindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone | oligopeptide | ||
| nps2143 | |||
| sun | |||
| n-(4-methylthiazol-2-yl)-2-(6-phenylpyridazin-3-ylthio)acetamide | N-(4-methylthiazol-2-yl)-2-(6-phenylpyridazin-3-ylthio)acetamide: a KCC2 cotransporter antagonist | pyridazines; ring assembly | |
| 3-((2-methyl-1,3-thiazol-4-yl)ethynyl)piperidine | 3-((2-methyl-1,3-thiazol-4-yl)ethynyl)piperidine: an excitatory amino acid antagonist | ||
| dov 216303 | |||
| pnu-282987 | carbonyl compound; organohalogen compound | ||
| orteronel | orteronel: non-steroidal 17,20-lyase inhibitor; structure in first source | ||
| CB-13 | naphthalen-1-yl-(4-pentyloxynaphthalen-1-yl)methanone: has antihyperalgesic activity; structure in first source | benzophenones | |
| ts-011 | N-(3-chloro-4-morpholin-4-yl) phenyl-N'-hydroxyimido formamide: structure in first source | ||
| rwj 68354 | |||
| (2s,3s)-2-phenyl-3-((5-trifluoromethoxy-2-methoxy)benzylamino)piperidine | (2S,3S)-2-phenyl-3-((5-trifluoromethoxy-2-methoxy)benzylamino)piperidine: structure given in first source | ||
| gw 803430 | |||
| 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 |
| licochalcone c | licochalcone C: has cardioprotective, antioxidant, anti-inflammatory and anti-apoptotic activities; isolated from licorice; structure in first source | ||
| biln 2061 | BILN 2061: a macrocyclic NS3 protease inhibitor and antiviral agent; structure in first source | ||
| sb-505124 | SB 505124 : A member of the class of imidazoles carrying tert-butyl, 1,3-benzodioxol-5-yl and 6-methylpyridin-2-yl substituents at positions 2, 4 and 5 respectively. | benzodioxole; imidazoles; methylpyridines | TGFbeta receptor antagonist |
| gft505 | |||
| mocetinostat | mocetinostat : A benzamide obtained by formal condensation of the carboxy group of 4-({[4-(pyridin-3-yl)pyrimidin-2-yl]amino}methyl)benzoic acid with one of the amino groups of benzene-1,2-diamine. It is an orally active and isotype-selective HDAC inhibitor which exhibits antitumour activity (IC50 = 0.15, 0.29, 1.66 and 0.59 muM for HDAC1, HDAC2, HDAC3 and HDAC11). mocetinostat: undergoing phase II clinical trials for treatment of cancer | aminopyrimidine; benzamides; pyridines; secondary amino compound; secondary carboxamide; substituted aniline | antineoplastic agent; apoptosis inducer; autophagy inducer; cardioprotective agent; EC 3.5.1.98 (histone deacetylase) inhibitor; hepatotoxic agent |
| 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 |
| y 27632, dihydrochloride, (4(r)-trans)-isomer | |||
| ly 255582 | |||
| pnu 96415e | piperazines | ||
| dirlotapide | dirlotapide: structure in first source | ||
| 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 |
| sb 743921 | |||
| darapladib | darapladib: a selective lipoprotein-associated phospholipase A(2) (Lp-PLA(2)) inhibitor, on biomarkers of cardiovascular (CV) risk | ||
| linaprazan | linaprazan: structure in first source | ||
| pimavanserin | pimavanserin : A member of the class of ureas in which three of the four hydrogens are replaced by 4-fluorobenzyl, 1-methylpiperidin-4-yl, and 4-(isopropyloxy)benzyl groups. An atypical antipsychotic that is used (in the form of its tartrate salt) for treatment of hallucinations and delusions associated with Parkinson's disease. pimavanserin: A 5-HT(2A) inverse agonist; ACP-103 is the dihydroxybutanedioate (2:1) salt. It is used to treat hallucinations and delusions associated with PARKINSON DISEASE; structure in first source. | aromatic ether; monofluorobenzenes; piperidines; tertiary amino compound; ureas | 5-hydroxytryptamine 2A receptor inverse agonist; antipsychotic agent; serotonergic antagonist |
| hetacillin | taxiresinol : A lignan that consists of tetrahydrofuran substituted by a 3,4-dihydroxyphenyl group at position 2, a hydroxymethyl group at position 3 and a 4-hydroxy-3-methoxybenzyl group at position 4. It has been isolated from Taxus yunnanensis. taxiresinol: tetrahydrofuran-type lignan isolated from the wood of Taxus yunnanensis; structure in first source | guaiacols; lignan; oxolanes; polyphenol; tetrol | plant metabolite |
| 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 |
| linagliptin | linagliptin : A xanthine that is 7H-xanthine bearing (4-methylquinazolin-2-yl)methyl, methyl, but-2-yn-1-yl and 3-aminopiperidin-1-yl substituents at positions 1, 3, 7 and 8 respectively (the R-enantiomer). Used for treatment of type II diabetes. Linagliptin: A purine and quinazoline derivative that functions as an INCRETIN and DIPEPTIDYL-PEPTIDASE IV INHIBTOR. It is used as a HYPOGLYCEMIC AGENT in the treatment of TYPE II DIABETES MELLITUS. | aminopiperidine; quinazolines | EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor; hypoglycemic agent |
| pazopanib | pazopanib : A pyrimidine that is 5-(pyrimidin-2-yl}amino-2-methylbenzenesulfonamide substituted at position 4 by a (2,3-dimethylindazol-6-yl)(methyl)amino group. Used as its hydrochloride salt for treatment of kidney cancer. pazopanib: a protein kinase inhibitor | aminopyrimidine; indazoles; sulfonamide | angiogenesis modulating agent; antineoplastic agent; tyrosine kinase inhibitor; vascular endothelial growth factor receptor antagonist |
| 2-(2-furanyl)-7-(2-(4-(4-(2-methoxyethoxy)phenyl)-1-piperazinyl)ethyl)-7h-pyrazolo(4,3-e)(1,2,4)triazolo(1,5-c)pyrimidine-5-amine | |||
| way 181187 | |||
| bibw 2992 | aromatic ether; enamide; furans; monochlorobenzenes; organofluorine compound; quinazolines; secondary carboxamide; tertiary amino compound | antineoplastic agent; tyrosine kinase inhibitor | |
| 6-(3-hydroxyphenyl)-2-naphthol | 6-(3-hydroxyphenyl)-2-naphthol: has inhibitory effects on tyrosinase activity and melanin synthesis; structure in first source | ||
| gpi 5693 | 2-(3-mercaptopropyl)pentanedioic acid: inhibits glutamate carboxypeptidase II; structure in first source | ||
| 3-(5-pyridin-2-yl-2h-tetrazol-2-yl)benzonitrile | 3-(5-pyridin-2-yl-2H-tetrazol-2-yl)benzonitrile: structure in first source | ||
| gw 842166x | dichlorobenzene | ||
| gsk 369796 | N-tert-butylisoquine: an antimalarial; structure in first source | ||
| 3-fluoro-5-(5-pyridin-2-yl-2h-tetrazol-2-yl)benzonitrile | 3-fluoro-5-(5-pyridin-2-yl-2H-tetrazol-2-yl)benzonitrile: structure in first source | ||
| ps 540446 | |||
| sb-435495 | SB-435495: structure in first source | ||
| bms 599626 | |||
| sl0101 | SL0101: p90 Ribosomal S6 Kinase; structure in first source | ||
| Kanzonol B | chalcones | ||
| 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 | |
| amd 070 | mavorixafor: a derivative of AMD3100; a CXCR4 blocker | aminoquinoline | |
| danoprevir | |||
| azd1981 | |||
| dg 041 | |||
| bms-626529 | |||
| r 1487 | |||
| alogliptin | alogliptin : A piperidine that is 3-methyl-2,4-dioxo-3,4-dihydropyrimidine carrying additional 2-cyanobenzyl and 3-aminopiperidin-1-yl groups at positions 1 and 2 respectively (the R-enantiomer). Used in the form of its benzoate salt for treatment of type 2 diabetes. alogliptin: structure in first source | nitrile; piperidines; primary amino compound; pyrimidines | EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor; hypoglycemic agent |
| oc000459 | |||
| 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 |
| gosogliptin | amino acid amide | ||
| quisinostat | indoles | ||
| ce 224,535 | CE 224,535: structure in first source | ||
| 6-(5-((cyclopropylamino)carbonyl)-3-fluoro-2-methylphenyl)-n-(2,2-dimethylprpyl)-3-pyridinecarboxamide | phenylpyridine | ||
| apremilast | aromatic ether; N-acetylarylamine; phthalimides; sulfone | non-steroidal anti-inflammatory drug; phosphodiesterase IV inhibitor | |
| mk-0893 | |||
| mrk 560 | MRK 560: a gamma-secretase inhibitor; MRK-560 is the (cis)-isomer; structure in first source | ||
| gw9508 | GW9508: structure in first source | aromatic amine | |
| glabrol | glabrol: from Glycyrrhiza glabra hairy root; structure in first source | flavanones | |
| cannabidivarin | cannabidivarin: from Cannabis sativa | monoterpenoid | |
| gw 2580 | 5-(3-methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine: a cFMS kinase inhibitor; structure in first source | ||
| tozadenant | tozadenant: an adenosine A2A receptor antagonist | benzothiazoles | |
| milnacipran | acetamides | ||
| 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 |
| 5-(5,6-dimethoxy-1-benzimidazolyl)-3-[(2-methylsulfonylphenyl)methoxy]-2-thiophenecarbonitrile | benzimidazoles | ||
| epelsiban | epelsiban: structure in first source | dipeptide | |
| cgp 57380 | CGP 57380: inhibits the mitogen-activated protein kinase-interacting kinase Mnk1 | pyrazolopyrimidine | |
| lorcaserin | lorcaserin : A benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine substituted at position 1 by a methyl group and a t position 6 by a chloro group. lorcaserin: orally active, small-molecule 5-hydroxytryptamine 2C agonist for the potential treatment of obesity and diabetes | benzazepine; organochlorine compound | anti-obesity agent; appetite depressant |
| in 1130 | 3-((5-(6-methylpyridin-2-yl)-4-(quinoxalin-6-yl)-1H-imidazol-2-yl)methyl)benzamide: an activin receptor-like kinase-5 inhibitor; structure in first source | ||
| jnj 28312141 | |||
| omecamtiv mecarbil | ureas | ||
| mk-0249 | MK-0249: a histamine-3 receptor inverse agonist; structure in first source | ||
| ku-0060648 | dibenzothiophenes | ||
| 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 |
| odoratin | odoratin: structure; RN given refers to cpd without isomeric designation | ||
| dihydrotetrabenazine, (2alpha,3beta,11bbeta)-isomer | isoquinolines | ||
| gsk188909 | GSK188909: a potent and selective non-peptidic BACE-1 inhibitor; structure in first source | ||
| trelagliptin | trelagliptin: a dipeptidyl peptidase IV inhibitor | benzenes; nitrile | |
| n-(3-fluorophenyl)-1-((4-(((3s)-3-methyl-1-piperazinyl)methyl)phenyl)acetyl)-4-piperidinamine | N-(3-fluorophenyl)-1-((4-(((3S)-3-methyl-1-piperazinyl)methyl)phenyl)acetyl)-4-piperidinamine: a small molecule motilin receptor agonist; structure in first source | acetamides | |
| amodiaquine hydrochloride | |||
| mf63 compound | MF63 compound: a phenanthrene imidazole identified as a potent, selective, and orally active mPGES-1 inhibitor; structure in first source | ||
| tannins | gallotannin : A class of hydrolysable tannins obtained by condensation of the carboxy group of gallic acid (and its polymeric derivatives) with the hydroxy groups of a monosaccharide (most commonly glucose). | tannin | |
| cct129202 | |||
| vx-770 | ivacaftor : An aromatic amide obtained by formal condensation of the carboxy group of 4-oxo-1,4-dihydroquinoline-3-carboxylic acid with the amino group of 5-amino-2,4-di-tert-butylphenol. Used for the treatment of cystic fibrosis. ivacaftor: a CFTR potentiator; structure in first source | aromatic amide; monocarboxylic acid amide; phenols; quinolone | CFTR potentiator; orphan drug |
| pamapimod | pamapimod : A member of the class of pyridopyrimidines that is 8-methylpyrido[2,3-d]pyrimidin-7(8H)-one carrying additional (1,5-dihydroxypentan-3-yl)amino and 2,4-difluorophenoxy substituents at positions 2 and 6 respectively. It is a potent inhibitor of MAPK and is used for treatment of rheumatoid arthritis. | aromatic amine; aromatic ether; difluorobenzene; diol; primary alcohol; pyridopyrimidine; secondary amino compound | antirheumatic drug; 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 |
| bms 687453 | |||
| gsk 1004723 | GSK 1004723: structure in first source | ||
| mavatrep | mavatrep: a transient receptor potential vanilloid 1 antagonist; structure in first source | ||
| cct 128930 | |||
| pf 04217903 | quinolines | ||
| lu aa33810 | |||
| fevipiprant | fevipiprant: a CRTh2 antagonist; structure in first source | ||
| yil 781 | YIL 781: an appetite suppressant and weight loss promoter; structure in first source | ||
| a 867744 | 4-(5-(4-chlorophenyl)-2-methyl-3-propionyl-1H-pyrrol-1-yl)benzenesulfonamide: positive modulator of alpha7 nicotinic acetylcholine receptor; structure in first source | ||
| azd3988 | AZD3988: for treatment of obesity and diabetes; structure in first source | ||
| azd1283 | |||
| gsk1482160 | |||
| serlopitant | |||
| olaparib | cyclopropanes; monofluorobenzenes; N-acylpiperazine; phthalazines | antineoplastic agent; apoptosis inducer; EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor | |
| largazole | largazole: an antiproliferative agent from Symploca; structure in first source | ||
| pf 04457845 | |||
| gdc 0449 | HhAntag691: inhibits the hedgehog pathway and ABC transporters; has antineoplastic activity | benzamides; monochlorobenzenes; pyridines; sulfone | antineoplastic agent; Hedgehog signaling pathway inhibitor; SMO receptor antagonist; teratogenic 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 |
| gdc-0068 | ipatasertib: an Akt kinase inhibitor; structure in first source | N-arylpiperazine | |
| 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 |
| N-cyclopropyl-3-{4-[(cyclopropylmethyl)carbamoyl]phenyl}-4-methylbenzamide | N-cyclopropyl-3-{4-[(cyclopropylmethyl)carbamoyl]phenyl}-4-methylbenzamide : A dicarboxylic acid diamide obtained by condensation of the 3- and 4'-carboxy groups of 6-methyl[1,1'-biphenyl]-3,4'-dicarboxylic acid with cyclpropylamine and cyclpropylmethylamine respectively. | benzamides; biphenyls; cyclopropanes; dicarboxylic acid diamide | EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor |
| tak-875 | biphenyls | ||
| at13148 | |||
| pf 3246799 | |||
| incb-018424 | nitrile; pyrazoles; pyrrolopyrimidine | antineoplastic agent; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor | |
| cobicistat | 1,3-thiazoles; carbamate ester; monocarboxylic acid amide; morpholines; ureas | P450 inhibitor | |
| bms-790052 | daclatasvir : A member of the class of biphenyls that is a potent inhibitor of nonstructural protein 5A and is used (as its hydrochloride salt) for treatment of hepatitis C. daclatasvir: an HCV NS5A inhibitor | biphenyls; carbamate ester; carboxamide; imidazoles; valine derivative | antiviral drug; nonstructural protein 5A inhibitor |
| glasdegib | glasdegib : A member of the class of benzimidazoles that is 1H-benzimidazole which is substituted by a (2R,4S)-4-{[(4-cyanophenyl)carbamoyl]amino}-1-methylpiperidin-2-yl group at position 2. It is a hedgehog signalling pathway inhibitor that acts by binding to Smoothened (SMO) receptors and blocking signal transduction (IC50 = 5 nM). It is used in combination with low-dose cytarabine, for the treatment of newly-diagnosed acute myeloid leukemia (AML) in adult patients (aged >= 75 years), or who have medical conditions that prevent the use of standard chemotherapy. glasdegib: a smoothened inhibitor | benzimidazoles; nitrile; phenylureas; piperidines | antineoplastic agent; Hedgehog signaling pathway inhibitor; SMO receptor antagonist |
| 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 |
| jnj-40411813 | 1-butyl-3-chloro-4-(4-phenyl-1-piperidinyl)-(1H)-pyridone: an mGlu2 receptor modulator; structure in first source | ||
| azd7687 | AZD7687: structure in first source | ||
| GDC-0623 | hydroxamic acid ester; imidazopyridine; monofluorobenzenes; organoiodine compound; primary alcohol; secondary amino compound; substituted aniline | antineoplastic agent; apoptosis inducer; EC 2.7.12.2 (mitogen-activated protein kinase kinase) inhibitor | |
| mk 2461 | |||
| osilodrostat | Osilodrostat: an orally active aldosterone-synthase inhibitor | ||
| e-52862 | |||
| pki 587 | gedatolisib: inhibits both phosphatidylinositol 3-kinase and mTOR; structure in first source | ||
| bi 653048 bs h3po4 | BI 653048 BS H3PO4: structure in first source | ||
| 2-((r-5-chloro-4-methoxymethylindan-1-yl)-1h-imidazole) | |||
| bms 694153 | |||
| 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 | ||
| kb-nb142-70 | kb-NB142-70: inhibitor of protein kinase D; structure in first source | ||
| mk-7246 | |||
| sofosbuvir | sofosbuvir : A nucleotide conjugate that is used in combination with ledipasvir (under the trade name Harvoni) for the treatment of chronic hepatitis C genotype 1 infection. Sofosbuvir: A uridine monophosphate analog inhibitor of HEPATITIS C VIRUS (HCV) polymerase NS5B that is used as an ANTIVIRAL AGENT in the treatment of CHRONIC HEPATITIS C. | isopropyl ester; L-alanyl ester; nucleotide conjugate; organofluorine compound; phosphoramidate ester | antiviral drug; hepatitis C protease inhibitor; prodrug |
| sb 1518 | |||
| (3R)-4-[2-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)-4-pyrimidinyl]-3-methylmorpholine | indoles | ||
| amg-837 | AMG-837: GPR40 agonist | ||
| N-[(1R)-2-(tert-butylamino)-2-oxo-1-(3-pyridinyl)ethyl]-N-(4-tert-butylphenyl)-2-furancarboxamide | aromatic amide; furans | ||
| jq1 compound | carboxylic ester; organochlorine compound; tert-butyl ester; thienotriazolodiazepine | angiogenesis inhibitor; anti-inflammatory agent; antineoplastic agent; apoptosis inducer; bromodomain-containing protein 4 inhibitor; cardioprotective agent; ferroptosis inducer | |
| gsk525762a | molibresib: mimicks acetylated histones; structure in first source | benzodiazepine | |
| glpg0634 | |||
| tubastatin a | hydroxamic acid; pyridoindole; tertiary amino compound | EC 3.5.1.98 (histone deacetylase) inhibitor | |
| kaf156 | ganaplacide: antimalarial | ||
| epoxyazadiradione | epoxyazadiradione : A limonoid that is azadiradione with an epoxy group across positions 14 and 15. Isolated from Azadirachta indica it exhibits insecticidal activitry against mosquitoes. epoxyazadiradione: limonoid from neem tree Azadirachta indica; RN given for (5alpha,7alpha,13alpha,14beta,15beta,17alpha)-isomer; structure in first source | acetate ester; cyclic terpene ketone; epoxide; furans; limonoid; pentacyclic triterpenoid | anti-inflammatory agent; insecticide; plant metabolite |
| 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 | ||
| (5s,6s,9r)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5h-cyclohepta(b)pyridin-9-yl 4-(2-oxo-2,3-dihydro-1h-imidazo(4,5-b)pyridin-1-yl)piperidine-1-carboxylate | |||
| i-bet726 | |||
| ml298 | |||
| lesinurad | lesinurad : A member of the class of triazoles that is [(3-bromo-1,2,4-triazol-5-yl)sulfanyl]acetic acid substituted at position 1 of the triazole ring by a 4-cyclopropylnaphthalen-1-yl group. Used for treatment of gout. lesinurad: a uric acid reabsorption inhibitor | aryl sulfide; cyclopropanes; monocarboxylic acid; naphthalenes; organobromine compound; triazoles | uricosuric drug |
| raltegravir | 1,2,4-oxadiazole; dicarboxylic acid amide; hydroxypyrimidine; monofluorobenzenes; pyrimidone; secondary carboxamide | antiviral drug; HIV-1 integrase inhibitor | |
| rk 682 | |||
| phenprocoumon | phenprocoumon : A hydroxycoumarin that is 4-hydroxycoumarin which is substituted at position 3 by a 1-phenylpropyl group. Phenprocoumon: Coumarin derivative that acts as a long acting oral anticoagulant. | hydroxycoumarin | anticoagulant; EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor |
| pf 00868554 | filibuvir: inhibits HCV RNA replicase | triazolopyrimidines | |
| dolutegravir | difluorobenzene; monocarboxylic acid amide; organic heterotricyclic compound; secondary carboxamide | HIV-1 integrase inhibitor | |
| ew-7197 | vactosertib: a TGF-beta type I receptor kinase inhibitor with antifibrotic and antineoplastic activities; structure in first source | ||
| ml289 | ML289: metabotropic glutamate receptor 3 probe | ||
| orexin-a | |||
| cep-32496 | agerafenib: inhibitor of RAF family kinases; structure in first source | ||
| pbtz169 | macozinone: an antitubercular agent; structure in first source | ||
| gsk2336805 | GSK2336805: has antiviral activity | ||
| 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 |
| vu0364572 | VU0364572: muscarinic agonist; structure in first source | ||
| armeniaspirol a | armeniaspirol A: structure in first source | ||
| gs-9973 | |||
| trv130 | |||
| gne-618 | GNE-618: inhibits nicotinamide phosphoribosyl transferase; structure in first source | ||
| ly3000328 | LY3000328: a cathepsin S inhibitor | ||
| g007-lk | G007-LK: potent and specific small-molecule tankyrase inhibitor; structure in first source | ||
| gne-617 | GNE-617: inhibits nicotinamide phosphoribosyltransferase; structure in first source | ||
| amg319 | |||
| n-((3-isopropylisoxazol-5-yl)methyl)-4-methoxy-3-((1-methylpiperidin-4-yl)oxy)benzamide | N-((3-isopropylisoxazol-5-yl)methyl)-4-methoxy-3-((1-methylpiperidin-4-yl)oxy)benzamide: inhibits the presynaptic choline transporter; structure in first source | ||
| ajmaline | |||
| 4-((1-butyl-3-phenylureido)methyl)-n-hydroxybenzamide | 4-((1-butyl-3-phenylureido)methyl)-N-hydroxybenzamide: inhibits HDAC6; structure in first source | ||
| vu0467154 | |||
| onc201 | TIC10 compound: a TRAIL-dependent antitumor agent; structure in first source | ||
| azd3759 | |||
| MLI-2 | MLI-2 : A member of the class of indazoles that is 1H-indazole that is substituted at position 3 by a 6-(cis-2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl group and at position 5 by a (1-methylcyclopropoxy)group. It is an inhibitor of leucine-rich repeat kinase 2 (LRRK2). | aromatic ether; cyclopropanes; indazoles; morpholines; pyrimidines; tertiary amino compound | EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor |
| PF-06446846 | PF-06446846 : A triazolopyridine that is 3H-[1,2,3]triazolo[4,5-b]pyridine substituted by a 4-{(3-chloropyridin-2-yl)[(3R)-piperidin-3-yl]carbamoyl}phenyl group at position 3. It is a potent inhibitor of PCSK9. PF-06446846: inhibits translation of PCSK9 ;structure in first source | benzamides; monochloropyridine; piperidines; tertiary carboxamide; triazolopyridine | antilipemic drug; EC 3.4.21.61 (kexin) inhibitor |
| 3-chloro-5-(6-(5-fluoropyridin-2-yl)pyrimidin-4-yl)benzonitrile | 3-chloro-5-(6-(5-fluoropyridin-2-yl)pyrimidin-4-yl)benzonitrile: a metabotropic glutamate receptor 5 antagonist; structure in first source | ||
| at 9283 | |||
| clozapine | clozapine : A benzodiazepine that is 5H-dibenzo[b,e][1,4]diazepine substituted by a chloro group at position 8 and a 4-methylpiperazin-1-yl group at position 11. It is a second generation antipsychotic used in the treatment of psychiatric disorders like schizophrenia. Clozapine: A tricylic dibenzodiazepine, classified as an atypical antipsychotic agent. It binds several types of central nervous system receptors, and displays a unique pharmacological profile. Clozapine is a serotonin antagonist, with strong binding to 5-HT 2A/2C receptor subtype. It also displays strong affinity to several dopaminergic receptors, but shows only weak antagonism at the dopamine D2 receptor, a receptor commonly thought to modulate neuroleptic activity. Agranulocytosis is a major adverse effect associated with administration of this agent. | benzodiazepine; N-arylpiperazine; N-methylpiperazine; organochlorine compound | adrenergic antagonist; dopaminergic antagonist; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; environmental contaminant; GABA antagonist; histamine antagonist; muscarinic antagonist; second generation antipsychotic; serotonergic antagonist; xenobiotic |
| 4-hydroxyquinazoline | 4-oxo-3,4-dihydroquinazoline: structure in first source | quinazolines | |
| 2-[(4-chlorophenyl)methylthio]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one | aryl sulfide | ||
| mk 6892 | MK 6892: a niacin receptor agonist; structure in first source | ||
| bms 536924 | BMS 536924: inhibits insulin-like growth factor I receptor kinase; structure in first source | ||
| 4-[[(4-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)thio]methyl]benzoic acid methyl ester | benzoate ester | ||
| XL413 | XL413 : A benzofuropyrimidine that is 3,4-dihydro[1]benzofuro[3,2-d]pyrimidine substituted by (2S)-pyrrolidin-2-yl, oxo and chloro groups at positions 2, 4, and 8, respectively. It is a potent ATP competitive inhibitor of Cdc7 kinase (IC50 = 3.4 nM) and exhibits anticancer properties. | benzofuropyrimidine; organochlorine compound; pyrrolidines | antineoplastic agent; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor |
| amg 221 | AMG 221: structure in first source | ||
| thiamet g | |||
| as1940477 |