regulation of heart rate by cardiac conduction

Definition

Target type: biologicalprocess

A cardiac conduction process that modulates the frequency or rate of heart contraction. [GOC:BHF, GOC:mtg_cardiac_conduct_nov11]

The regulation of heart rate by cardiac conduction is a complex and intricate process involving the coordinated interplay of electrical signals within the heart. The heart itself is a specialized muscle that possesses a unique ability to generate and propagate electrical impulses, ensuring rhythmic contractions and efficient blood circulation. This process begins with the sinoatrial (SA) node, often termed the "pacemaker" of the heart, located in the right atrium. This specialized group of cells spontaneously generates electrical impulses at a regular rate, setting the basic rhythm for the heart. The electrical signal then travels from the SA node through the atria, triggering their contraction, and subsequently reaching the atrioventricular (AV) node. The AV node acts as a gatekeeper, delaying the impulse slightly, allowing the atria to completely contract before the ventricles are activated. This delay is crucial for efficient blood flow from the atria to the ventricles. The signal then passes through the bundle of His, a specialized pathway that extends from the AV node to the interventricular septum. From there, the electrical signal branches into the right and left bundle branches, descending to the apex of the heart and then further branching into Purkinje fibers. These fibers spread throughout the ventricular walls, ensuring that the electrical impulse reaches all parts of the ventricles simultaneously. This synchronized activation of the ventricles allows for efficient and forceful ejection of blood into the circulatory system. The overall speed of this electrical conduction, and therefore the heart rate, is influenced by a multitude of factors, including the autonomic nervous system. The sympathetic nervous system, activated during physical exertion or stress, releases neurotransmitters like norepinephrine, increasing the heart rate by enhancing the rate of depolarization in the SA node and AV node. On the other hand, the parasympathetic nervous system, dominant during rest, releases acetylcholine, which slows down the heart rate by reducing the rate of depolarization in the SA node and prolonging the delay in the AV node. The intricate interplay of these regulatory mechanisms ensures that the heart can adjust its rhythm to meet the body's changing demands, providing adequate blood flow for all organs and tissues.'
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Proteins (20)

Compounds (888)

Compound	Definition	Classes	Roles
citric acid, anhydrous	citric acid : A tricarboxylic acid that is propane-1,2,3-tricarboxylic acid bearing a hydroxy substituent at position 2. It is an important metabolite in the pathway of all aerobic organisms. Citric Acid: A key intermediate in metabolism. It is an acid compound found in citrus fruits. The salts of citric acid (citrates) can be used as anticoagulants due to their calcium chelating ability.	tricarboxylic acid	antimicrobial agent; chelator; food acidity regulator; fundamental metabolite
gallic acid	gallate : A trihydroxybenzoate that is the conjugate base of gallic acid.	trihydroxybenzoic acid	antineoplastic agent; antioxidant; apoptosis inducer; astringent; cyclooxygenase 2 inhibitor; EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor; geroprotector; human xenobiotic metabolite; plant metabolite
4-nitrophenylphosphate	4-nitrophenyl phosphate : An aryl phosphate resulting from the mono-esterification of phosphoric acid with 4-nitrophenol. nitrophenylphosphate: RN given refers to mono(4-nitrophenyl) ester of phosphoric acid	aryl phosphate	mouse metabolite
malonic acid	dicarboxylic acid : Any carboxylic acid containing two carboxy groups. malonic acid : An alpha,omega-dicarboxylic acid in which the two carboxy groups are separated by a single methylene group.	alpha,omega-dicarboxylic acid	human metabolite
3-(1-methylpyrrolidin-2-yl)pyridine	3-(1-methylpyrrolidin-2-yl)pyridine : An N-alkylpyrrolidine that consists of N-methylpyrrolidine bearing a pyridin-3-yl substituent at position 2.	N-alkylpyrrolidine; pyridine alkaloid; pyrrolidine alkaloid
oxalic acid	oxalic acid : An alpha,omega-dicarboxylic acid that is ethane substituted by carboxyl groups at positions 1 and 2. Oxalic Acid: A strong dicarboxylic acid occurring in many plants and vegetables. It is produced in the body by metabolism of glyoxylic acid or ascorbic acid. It is not metabolized but excreted in the urine. It is used as an analytical reagent and general reducing agent.	alpha,omega-dicarboxylic acid	algal metabolite; human metabolite; plant metabolite
phosphoric acid	phosphoric acid : A phosphorus oxoacid that consists of one oxo and three hydroxy groups joined covalently to a central phosphorus atom. phosphoric acid: concise etchant is 37% H3PO4	phosphoric acids	algal metabolite; fertilizer; human metabolite; NMR chemical shift reference compound; solvent
gallopamil	Gallopamil: Coronary vasodilator that is an analog of iproveratril (VERAPAMIL) with one more methoxy group on the benzene ring.	benzenes; organic amino compound
5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate		catechin
pd 173074		aromatic amine; biaryl; dimethoxybenzene; pyridopyrimidine; tertiary amino compound; ureas	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; fibroblast growth factor receptor antagonist
cgp 52411	4,5-dianilinophthalimide : Phthalimide substituted at the 4- and 5-positions by anilino groups. 4,5-dianilinophthalimide: structure given in first source	phthalimides	geroprotector; tyrosine kinase inhibitor
4-aminopyridine		aminopyridine; aromatic amine	avicide; orphan drug; potassium channel blocker
phenytoin		imidazolidine-2,4-dione	anticonvulsant; drug allergen; sodium channel blocker; teratogenic agent
5-(n,n-hexamethylene)amiloride	5-(N,N-hexamethylene)amiloride : A member of the class of pyrazines that is amiloride in which the two amino hydrogens at position N-5 are replaced by a hexamethylene moiety, resulting in the formation of an azepane ring. 5-(N,N-hexamethylene)amiloride: inhibitor of Na+-H+ exchange; has anti-HIV-1 activity	aromatic amine; azepanes; guanidines; monocarboxylic acid amide; organochlorine compound; pyrazines	antineoplastic agent; apoptosis inducer; odorant receptor antagonist; sodium channel blocker
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
N-(2-aminoethyl)-5-chloro-1-naphthalenesulfonamide		naphthalenes; sulfonic acid derivative
rtki cpd		aromatic ether; monochlorobenzenes; quinazolines	antineoplastic agent; antiviral agent; epidermal growth factor receptor antagonist; geroprotector
alfuzosin	alfuzosin: structure given in first source	monocarboxylic acid amide; quinazolines; tetrahydrofuranol	alpha-adrenergic antagonist; antihypertensive agent; antineoplastic agent
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
amiodarone	amiodarone : A member of the class of 1-benzofurans that is 1-benzofuran substituted by a butyl group at position 2 and a 4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl group at position 3. It is a cardiovascular drug used for the treatment of cardiac dysrhythmias. Amiodarone: An antianginal and class III antiarrhythmic drug. It increases the duration of ventricular and atrial muscle action by inhibiting POTASSIUM CHANNELS and VOLTAGE-GATED SODIUM CHANNELS. There is a resulting decrease in heart rate and in vascular resistance.	1-benzofurans; aromatic ketone; organoiodine compound; tertiary amino compound	cardiovascular drug
amitriptyline	amitriptyline : An organic tricyclic compound that is 10,11-dihydro-5H-dibenzo[a,d][7]annulene substituted by a 3-(dimethylamino)propylidene group at position 5. Amitriptyline: Tricyclic antidepressant with anticholinergic and sedative properties. It appears to prevent the re-uptake of norepinephrine and serotonin at nerve terminals, thus potentiating the action of these neurotransmitters. Amitriptyline also appears to antagonize cholinergic and alpha-1 adrenergic responses to bioactive amines.	carbotricyclic compound; tertiary amine	adrenergic uptake inhibitor; antidepressant; environmental contaminant; tropomyosin-related kinase B receptor agonist; xenobiotic
amlodipine	amlodipine : A fully substituted dialkyl 1,4-dihydropyridine-3,5-dicarboxylate derivative, which is used for the treatment of hypertension, chronic stable angina and confirmed or suspected vasospastic angina. Amlodipine: A long-acting dihydropyridine calcium channel blocker. It is effective in the treatment of ANGINA PECTORIS and HYPERTENSION.	dihydropyridine; ethyl ester; methyl ester; monochlorobenzenes; primary amino compound	antihypertensive agent; calcium channel blocker; vasodilator agent
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
6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol		aporphine alkaloid
astemizole	astemizole : A piperidine compound having a 2-(4-methoxyphenyl)ethyl group at the 1-position and an N-[(4-fluorobenzyl)benzimidazol-2-yl]amino group at the 4-position. Astemizole: Antihistamine drug now withdrawn from the market in many countries because of rare but potentially fatal side effects.	benzimidazoles; piperidines	anti-allergic agent; anticoronaviral agent; H1-receptor antagonist
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
bepridil	bepridil : A tertiary amine in which the substituents on nitrogen are benzyl, phenyl and 3-(2-methylpropoxy)-2-(pyrrolidin-1-yl)propyl. Bepridil: A long-acting calcium-blocking agent with significant anti-anginal activity. The drug produces significant coronary vasodilation and modest peripheral effects. It has antihypertensive and selective anti-arrhythmia activities and acts as a calmodulin antagonist.	pyrrolidines; tertiary amine	anti-arrhythmia drug; antihypertensive agent; calcium channel blocker; vasodilator agent
berberine		alkaloid antibiotic; berberine alkaloid; botanical anti-fungal agent; organic heteropentacyclic compound	antilipemic drug; antineoplastic agent; antioxidant; EC 1.1.1.141 [15-hydroxyprostaglandin dehydrogenase (NAD(+))] inhibitor; EC 1.1.1.21 (aldehyde reductase) inhibitor; EC 1.13.11.52 (indoleamine 2,3-dioxygenase) inhibitor; EC 1.21.3.3 (reticuline oxidase) inhibitor; EC 2.1.1.116 [3'-hydroxy-N-methyl-(S)-coclaurine 4'-O-methyltransferase] inhibitor; EC 2.1.1.122 [(S)-tetrahydroprotoberberine N-methyltransferase] inhibitor; EC 2.7.11.10 (IkappaB kinase) inhibitor; EC 3.1.1.4 (phospholipase A2) inhibitor; EC 3.1.1.7 (acetylcholinesterase) inhibitor; EC 3.1.1.8 (cholinesterase) inhibitor; EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor; EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; geroprotector; hypoglycemic agent; metabolite; potassium channel blocker
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
bisindolylmaleimide i	bisindolylmaleimide I: a bis(indolyl)maleimide
2-(1-(2-(1-methylpyrrolidino)ethyl)-1h-indol-3-yl)maleimide	bisindolylmaleimide II: protein kinase C inhibitor; see also bisindolylmaleimide I
bisindolylmaleimide iii	bisindolylmaleimide III: structure in first source	indoles; maleimides	EC 2.7.11.13 (protein kinase C) inhibitor
bisindolylmaleimide iv		indoles; maleimides
ro 31-7549	Ro 31-7549: structure
ro 31-8425
buspirone	buspirone : An azaspiro compound that is 8-azaspiro[4.5]decane-7,9-dione substituted at the nitrogen atom by a 4-(piperazin-1-yl)butyl group which in turn is substituted by a pyrimidin-2-yl group at the N(4) position. Buspirone: An anxiolytic agent and serotonin receptor agonist belonging to the azaspirodecanedione class of compounds. Its structure is unrelated to those of the BENZODIAZAPINES, but it has an efficacy comparable to DIAZEPAM.	azaspiro compound; N-alkylpiperazine; N-arylpiperazine; organic heteropolycyclic compound; piperidones; pyrimidines	anxiolytic drug; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; sedative; serotonergic agonist
verapamil	2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile : A tertiary amino compound that is 3,4-dimethoxyphenylethylamine in which the hydrogens attached to the nitrogen are replaced by a methyl group and a 4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl group. verapamil : A racemate comprising equimolar amounts of dexverapamil and (S)-verapamil. An L-type calcium channel blocker of the phenylalkylamine class, it is used (particularly as the hydrochloride salt) in the treatment of hypertension, angina pectoris and cardiac arrhythmia, and as a preventive medication for migraine. Verapamil: A calcium channel blocker that is a class IV anti-arrhythmia agent.	aromatic ether; nitrile; polyether; tertiary amino compound
carbamazepine	carbamazepine : A dibenzoazepine that is 5H-dibenzo[b,f]azepine carrying a carbamoyl substituent at the azepine nitrogen, used as an anticonvulsant. Carbamazepine: A dibenzazepine that acts as a sodium channel blocker. It is used as an anticonvulsant for the treatment of grand mal and psychomotor or focal SEIZURES. It may also be used in the management of BIPOLAR DISORDER, and has analgesic properties.	dibenzoazepine; ureas	analgesic; anticonvulsant; antimanic drug; drug allergen; EC 3.5.1.98 (histone deacetylase) inhibitor; environmental contaminant; glutamate transporter activator; mitogen; non-narcotic analgesic; sodium channel blocker; xenobiotic
carvedilol		carbazoles; secondary alcohol; secondary amino compound	alpha-adrenergic antagonist; antihypertensive agent; beta-adrenergic antagonist; cardiovascular drug; vasodilator agent
cetirizine	cetirizine : A member of the class of piperazines that is piperazine in which the hydrogens attached to nitrogen are replaced by a (4-chlorophenyl)(phenyl)methyl and a 2-(carboxymethoxy)ethyl group respectively. Cetirizine: A potent second-generation histamine H1 antagonist that is effective in the treatment of allergic rhinitis, chronic urticaria, and pollen-induced asthma. Unlike many traditional antihistamines, it does not cause drowsiness or anticholinergic side effects.	ether; monocarboxylic acid; monochlorobenzenes; piperazines	anti-allergic agent; environmental contaminant; H1-receptor antagonist; xenobiotic
chloroquine	chloroquine : An aminoquinoline that is quinoline which is substituted at position 4 by a [5-(diethylamino)pentan-2-yl]amino group at at position 7 by chlorine. It is used for the treatment of malaria, hepatic amoebiasis, lupus erythematosus, light-sensitive skin eruptions, and rheumatoid arthritis. Chloroquine: The prototypical antimalarial agent with a mechanism that is not well understood. It has also been used to treat rheumatoid arthritis, systemic lupus erythematosus, and in the systemic therapy of amebic liver abscesses.	aminoquinoline; organochlorine compound; secondary amino compound; tertiary amino compound	anticoronaviral agent; antimalarial; antirheumatic drug; autophagy inhibitor; dermatologic drug
chlorpheniramine	chlorphenamine : A tertiary amino compound that is propylamine which is substituted at position 3 by a pyridin-2-yl group and a p-chlorophenyl group and in which the hydrogens attached to the nitrogen are replaced by methyl groups. A histamine H1 antagonist, it is used to relieve the symptoms of hay fever, rhinitis, urticaria, and asthma. Chlorpheniramine: A histamine H1 antagonist used in allergic reactions, hay fever, rhinitis, urticaria, and asthma. It has also been used in veterinary applications. One of the most widely used of the classical antihistaminics, it generally causes less drowsiness and sedation than PROMETHAZINE.	monochlorobenzenes; pyridines; tertiary amino compound	anti-allergic agent; antidepressant; antipruritic drug; H1-receptor antagonist; histamine antagonist; serotonin uptake inhibitor
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
cifenline		diarylmethane
cilostazol		lactam; tetrazoles	anticoagulant; bronchodilator agent; EC 3.1.4.17 (3',5'-cyclic-nucleotide phosphodiesterase) inhibitor; fibrin modulating drug; neuroprotective agent; platelet aggregation inhibitor; vasodilator agent
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
citalopram	1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile : A nitrile that is 1,3-dihydro-2-benzofuran-5-carbonitrile in which one of the hydrogens at position 1 is replaced by a p-fluorophenyl group, while the other is replaced by a 3-(dimethylamino)propyl group. citalopram : A racemate comprising equimolar amounts of (R)-citalopram and its enantiomer, escitalopram. It is used as an antidepressant, although only escitalopram is active. Citalopram: A furancarbonitrile that is one of the serotonin uptake inhibitors used as an antidepressant. The drug is also effective in reducing ethanol uptake in alcoholics and is used in depressed patients who also suffer from TARDIVE DYSKINESIA in preference to tricyclic antidepressants, which aggravate dyskinesia.	2-benzofurans; cyclic ether; nitrile; organofluorine compound; tertiary amino compound
clebopride	clebopride: antidopaminergic; RN given refers to parent cpd; structure	piperidines
clofilium	clofilium: RN given refers to parent cpd; structure	benzenes; organic amino compound
clotrimazole		conazole antifungal drug; imidazole antifungal drug; imidazoles; monochlorobenzenes	antiinfective agent; environmental contaminant; xenobiotic
cocaine
cyproheptadine	cyproheptadine : The product resulting from the formal oxidative coupling of position 5 of 5H-dibenzo[a,d]cycloheptene with position 4 of 1-methylpiperidine resulting in the formation of a double bond between the two fragments. It is a sedating antihistamine with antimuscarinic and calcium-channel blocking actions. It is used (particularly as the hydrochloride sesquihydrate) for the relief of allergic conditions including rhinitis, conjunctivitis due to inhalant allergens and foods, urticaria and angioedema, and in pruritic skin disorders. Unlike other antihistamines, it is also a seratonin receptor antagonist, making it useful in conditions such as vascular headache and anorexia. Cyproheptadine: A serotonin antagonist and a histamine H1 blocker used as antipruritic, appetite stimulant, antiallergic, and for the post-gastrectomy dumping syndrome, etc.	piperidines; tertiary amine	anti-allergic agent; antipruritic drug; gastrointestinal drug; H1-receptor antagonist; serotonergic antagonist
desipramine	desipramine : A dibenzoazepine consisting of 10,11-dihydro-5H-dibenzo[b,f]azepine substituted on nitrogen with a 3-(methylamino)propyl group. Desipramine: A tricyclic dibenzazepine compound that potentiates neurotransmission. Desipramine selectively blocks reuptake of norepinephrine from the neural synapse, and also appears to impair serotonin transport. This compound also possesses minor anticholinergic activity, through its affinity to muscarinic receptors.	dibenzoazepine; secondary amino compound	adrenergic uptake inhibitor; alpha-adrenergic antagonist; antidepressant; cholinergic antagonist; drug allergen; EC 3.1.4.12 (sphingomyelin phosphodiesterase) inhibitor; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; H1-receptor antagonist; serotonin uptake inhibitor
diazepam	diazepam : A 1,4-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one substituted by a chloro group at position 7, a methyl group at position 1 and a phenyl group at position 5. Diazepam: A benzodiazepine with anticonvulsant, anxiolytic, sedative, muscle relaxant, and amnesic properties and a long duration of action. Its actions are mediated by enhancement of GAMMA-AMINOBUTYRIC ACID activity.	1,4-benzodiazepinone; organochlorine compound	anticonvulsant; anxiolytic drug; environmental contaminant; sedative; xenobiotic
dicyclomine	dicyclomine : The ester resulting from the formal condensation of 1-cyclohexylcyclohexanecarboxylic acid with 2-(diethylamino)ethanol. An anticholinergic, it is used as the hydrochloride to treat or prevent spasm in the muscles of the gastrointestinal tract, particularly that associated with irritable bowel syndrome. Dicyclomine: A muscarinic antagonist used as an antispasmodic and in urinary incontinence. It has little effect on glandular secretion or the cardiovascular system. It does have some local anesthetic properties and is used in gastrointestinal, biliary, and urinary tract spasms.	carboxylic ester; tertiary amine	antispasmodic drug; muscarinic antagonist; parasympatholytic
dilacor xr	5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate : A lactam that is 2,3-dihydro-1,5-benzothiazepin-4(5H)-one in which positions 2 and 3 are substituted by 4-methoxyphenyl and acetoxy, respectively, while the hydrogen attached to the nitrogen is substituted by a 2-(dimethylamino)ethyl group.	acetate ester; aromatic ether; benzothiazepine; lactam; tertiary amino compound
diphenhydramine	antitussive : An agent that suppresses cough. Antitussives have a central or a peripheral action on the cough reflex, or a combination of both. Compare with expectorants, which are considered to increase the volume of secretions in the respiratory tract, so facilitating their removal by ciliary action and coughing, and mucolytics, which decrease the viscosity of mucus, facilitating its removal by ciliary action and expectoration. diphenhydramine : An ether that is the benzhydryl ether of 2-(dimethylamino)ethanol. It is a H1-receptor antagonist used as a antipruritic and antitussive drug. Diphenhydramine: A histamine H1 antagonist used as an antiemetic, antitussive, for dermatoses and pruritus, for hypersensitivity reactions, as a hypnotic, an antiparkinson, and as an ingredient in common cold preparations. It has some undesired antimuscarinic and sedative effects.	ether; tertiary amino compound	anti-allergic agent; antidyskinesia agent; antiemetic; antiparkinson drug; antipruritic drug; antitussive; H1-receptor antagonist; local anaesthetic; muscarinic antagonist; oneirogen; sedative
disopyramide	disopyramide : A monocarboxylic acid amide that is butanamide substituted by a diisopropylamino group at position 4, a phenyl group at position 2 and a pyridin-2-yl group at position 2. It is used as a anti-arrhythmia drug. Disopyramide: A class I anti-arrhythmic agent (one that interferes directly with the depolarization of the cardiac membrane and thus serves as a membrane-stabilizing agent) with a depressant action on the heart similar to that of guanidine. It also possesses some anticholinergic and local anesthetic properties.	monocarboxylic acid amide; pyridines; tertiary amino compound	anti-arrhythmia drug
thiorphan	Thiorphan: A potent inhibitor of membrane metalloendopeptidase (ENKEPHALINASE). Thiorphan potentiates morphine-induced ANALGESIA and attenuates naloxone-precipitated withdrawal symptoms.	N-acyl-amino acid
domperidone	domperidone : 1-[3-(Piperidin-1-yl)propyl]-1,3-dihydro-2H-benzimidazol-2-one in which the 4-position of the piperidine ring is substituted by a 5-chloro-1,3-dihydro-2H-benzimidazol-2-on-1-yl group. A dopamine antagonist, it is used as an antiemetic for the short-term treatment of nausea and vomiting, and to control gastrointestinal effects of dopaminergic drugs given in the management of parkinsonism. The free base is used in oral suspensions, while the maleate salt is used in tablet preparations. Domperidone: A specific blocker of dopamine receptors. It speeds gastrointestinal peristalsis, causes prolactin release, and is used as antiemetic and tool in the study of dopaminergic mechanisms.	benzimidazoles; heteroarylpiperidine	antiemetic; dopaminergic antagonist
donepezil	2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxyindan-1-one : A member of the class of indanones that is 5,6-dimethoxyindan-1-one which is substituted at position 2 by an (N-benzylpiperidin-4-yl)methyl group. donepezil : A racemate comprising equimolar amounts of (R)- and (S)-donepezil. A centrally acting reversible acetylcholinesterase inhibitor, its main therapeutic use is in the treatment of Alzheimer's disease where it is used to increase cortical acetylcholine. Donepezil: An indan and piperidine derivative that acts as a selective and reversible inhibitor of ACETYLCHOLINESTERASE. Donepezil is highly selective for the central nervous system and is used in the management of mild to moderate DEMENTIA in ALZHEIMER DISEASE.	aromatic ether; indanones; piperidines; racemate	EC 3.1.1.7 (acetylcholinesterase) inhibitor; EC 3.1.1.8 (cholinesterase) inhibitor; nootropic agent
doxazosin	doxazosin : A member of the class of quinazolines that is quinazoline substituted by an amino group at position 4, methoxy groups at positions 6 and 7 and a piperazin-1-yl group at position 2 which in turn is substituted by a 2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl group at position 4. An antihypertensive agent, it is used in the treatment of high blood pressure. Doxazosin: A prazosin-related compound that is a selective alpha-1-adrenergic blocker.	aromatic amine; benzodioxine; monocarboxylic acid amide; N-acylpiperazine; N-arylpiperazine; quinazolines	alpha-adrenergic antagonist; antihyperplasia drug; antihypertensive agent; antineoplastic agent; vasodilator agent
droperidol	droperidol : An organofluorine compound that is haloperidol in which the hydroxy group has been eliminated with the introduction of a double bond in the piperidine ring, and the 4-chlorophenyl group has been replaced by a benzimidazol-2-on-1-yl group. It is used in the management of chemotherapy-induced nausea and vomiting, and in conjunction with an opioid analgesic such as fentanyl to maintain the patient in a calm state of neuroleptanalgesia with indifference to surroundings but still able to cooperate with the surgeon. Droperidol: A butyrophenone with general properties similar to those of HALOPERIDOL. It is used in conjunction with an opioid analgesic such as FENTANYL to maintain the patient in a calm state of neuroleptanalgesia with indifference to surroundings but still able to cooperate with the surgeon. It is also used as a premedicant, as an antiemetic, and for the control of agitation in acute psychoses. (From Martindale, The Extra Pharmacopoeia, 29th ed, p593)	aromatic ketone; benzimidazoles; organofluorine compound	anaesthesia adjuvant; antiemetic; dopaminergic antagonist; first generation antipsychotic
e 4031	E 4031: class III anti-arrhythmia agent; structure given in UD	sulfonamide
ebastine		organic molecular entity
epinastine	epinastine : A benzazepine that is 6,11-dihydro-5H-dibenzo[b,e]azepine in which the azepine ring is fused to the e side of 4,5-dihydro-1H-imidazol-2-amine. epinastine: RN given refers parent cpd	benzazepine; guanidines	anti-allergic agent; H1-receptor antagonist; histamine antagonist; ophthalmology drug
fentanyl	fentanyl : A monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of N-phenyl-1-(2-phenylethyl)piperidin-4-amine with propanoic acid. Fentanyl: A potent narcotic analgesic, abuse of which leads to habituation or addiction. It is primarily a mu-opioid agonist. Fentanyl is also used as an adjunct to general anesthetics, and as an anesthetic for induction and maintenance. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1078)	anilide; monocarboxylic acid amide; piperidines	adjuvant; anaesthesia adjuvant; anaesthetic; intravenous anaesthetic; mu-opioid receptor agonist; opioid analgesic
fexofenadine	fexofenadine : A piperidine-based anti-histamine compound. fexofenadine: a second generation antihistamine; metabolite of the antihistaminic drug terfenadine; structure in first source; RN refers to HCl	piperidines; tertiary amine	anti-allergic agent; H1-receptor antagonist
flavoxate	flavoxate : A carboxylic ester resulting from the formal condensation of 3-methylflavone-8-carboxylic acid with 2-(1-piperidinyl)ethanol. Flavoxate: A drug that has been used in various urinary syndromes and as an antispasmodic. Its therapeutic usefulness and its mechanism of action are not clear. It may have local anesthetic activity and direct relaxing effects on smooth muscle as well as some activity as a muscarinic antagonist.	carboxylic ester; flavones; piperidines; tertiary amino compound	antispasmodic drug; muscarinic antagonist; parasympatholytic
flecainide	flecainide : A monocarboxylic acid amide obtained by formal condensation of the carboxy group of 2,5-bis(2,2,2-trifluoroethoxy)benzoic acid with the primary amino group of piperidin-2-ylmethylamine. An antiarrhythmic agent used (in the form of its acetate salt) to prevent and treat tachyarrhythmia (abnormal fast rhythm of the heart). Flecainide: A potent anti-arrhythmia agent, effective in a wide range of ventricular and atrial ARRHYTHMIAS and TACHYCARDIAS.	aromatic ether; monocarboxylic acid amide; organofluorine compound; piperidines	anti-arrhythmia drug
fluphenazine		N-alkylpiperazine; organofluorine compound; phenothiazines	anticoronaviral agent; dopaminergic antagonist; phenothiazine antipsychotic drug
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
fluspirilene	Fluspirilene: A long-acting injectable antipsychotic agent used for chronic schizophrenia.	diarylmethane
fosfosal	fosfosal: reagent for testing the activity of certain enzymes	aryl phosphate
glyburide	glyburide : An N-sulfonylurea that is acetohexamide in which the acetyl group is replaced by a 2-(5-chloro-2-methoxybenzamido)ethyl group. Glyburide: An antidiabetic sulfonylurea derivative with actions like those of chlorpropamide	monochlorobenzenes; N-sulfonylurea	anti-arrhythmia drug; EC 2.7.1.33 (pantothenate kinase) inhibitor; EC 3.6.3.49 (channel-conductance-controlling ATPase) inhibitor; hypoglycemic agent
granisetron		aromatic amide; indazoles
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
haloperidol	haloperidol : A compound composed of a central piperidine structure with hydroxy and p-chlorophenyl substituents at position 4 and an N-linked p-fluorobutyrophenone moiety. Haloperidol: A phenyl-piperidinyl-butyrophenone that is used primarily to treat SCHIZOPHRENIA and other PSYCHOSES. It is also used in schizoaffective disorder, DELUSIONAL DISORDERS, ballism, and TOURETTE SYNDROME (a drug of choice) and occasionally as adjunctive therapy in INTELLECTUAL DISABILITY and the chorea of HUNTINGTON DISEASE. It is a potent antiemetic and is used in the treatment of intractable HICCUPS. (From AMA Drug Evaluations Annual, 1994, p279)	aromatic ketone; hydroxypiperidine; monochlorobenzenes; organofluorine compound; tertiary alcohol	antidyskinesia agent; antiemetic; dopaminergic antagonist; first generation antipsychotic; serotonergic antagonist
halothane		haloalkane; organobromine compound; organochlorine compound; organofluorine compound	inhalation anaesthetic
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
hydroxychloroquine	hydroxychloroquine : An aminoquinoline that is chloroquine in which one of the N-ethyl groups is hydroxylated at position 2. An antimalarial with properties similar to chloroquine that acts against erythrocytic forms of malarial parasites, it is mainly used as the sulfate salt for the treatment of lupus erythematosus, rheumatoid arthritis, and light-sensitive skin eruptions. Hydroxychloroquine: A chemotherapeutic agent that acts against erythrocytic forms of malarial parasites. Hydroxychloroquine appears to concentrate in food vacuoles of affected protozoa. It inhibits plasmodial heme polymerase. (From Gilman et al., Goodman and Gilman's The Pharmacological Basis of Therapeutics, 9th ed, p970)	aminoquinoline; organochlorine compound; primary alcohol; secondary amino compound; tertiary amino compound	anticoronaviral agent; antimalarial; antirheumatic drug; dermatologic drug
lidocaine	lidocaine : The monocarboxylic acid amide resulting from the formal condensation of N,N-diethylglycine with 2,6-dimethylaniline. Lidocaine: A local anesthetic and cardiac depressant used as an antiarrhythmia agent. Its actions are more intense and its effects more prolonged than those of PROCAINE but its duration of action is shorter than that of BUPIVACAINE or PRILOCAINE.	benzenes; monocarboxylic acid amide; tertiary amino compound	anti-arrhythmia drug; drug allergen; environmental contaminant; local anaesthetic; xenobiotic
ifenprodil	ifenprodil: NMDA receptor antagonist	piperidines
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
indomethacin	indometacin : A member of the class of indole-3-acetic acids that is indole-3-acetic acid in which the indole ring is substituted at positions 1, 2 and 5 by p-chlorobenzoyl, methyl, and methoxy groups, respectively. A non-steroidal anti-inflammatory drug, it is used in the treatment of musculoskeletal and joint disorders including osteoarthritis, rheumatoid arthritis, gout, bursitis and tendinitis. Indomethacin: A non-steroidal anti-inflammatory agent (NSAID) that inhibits CYCLOOXYGENASE, which is necessary for the formation of PROSTAGLANDINS and other AUTACOIDS. It also inhibits the motility of POLYMORPHONUCLEAR LEUKOCYTES.	aromatic ether; indole-3-acetic acids; monochlorobenzenes; N-acylindole	analgesic; drug metabolite; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; environmental contaminant; gout suppressant; non-steroidal anti-inflammatory drug; xenobiotic; xenobiotic metabolite
avapro	irbesartan : A biphenylyltetrazole that is an angiotensin II receptor antagonist used mainly for the treatment of hypertension. Irbesartan: A spiro compound, biphenyl and tetrazole derivative that acts as an angiotensin II type 1 receptor antagonist. It is used in the management of HYPERTENSION, and in the treatment of kidney disease.	azaspiro compound; biphenylyltetrazole	angiotensin receptor antagonist; antihypertensive agent; environmental contaminant; xenobiotic
1-methyl-3-isobutylxanthine	1-Methyl-3-isobutylxanthine: A potent cyclic nucleotide phosphodiesterase inhibitor; due to this action, the compound increases cyclic AMP and cyclic GMP in tissue and thereby activates CYCLIC NUCLEOTIDE-REGULATED PROTEIN KINASES 3-isobutyl-1-methylxanthine : An oxopurine that is xanthine which is substituted at positions 1 and 3 by methyl and isobutyl groups, respectively.	3-isobutyl-1-methylxanthine
isradipine	Isradipine: A potent antagonist of CALCIUM CHANNELS that is highly selective for VASCULAR SMOOTH MUSCLE. It is effective in the treatment of chronic stable angina pectoris, hypertension, and congestive cardiac failure.	benzoxadiazole; dihydropyridine; isopropyl ester; methyl ester
itraconazole		piperazines
4-(4'-hydroxyphenyl)-amino-6,7-dimethoxyquinazoline	WHI P131: a quinazoline derivative, inhibitor of glioblastoma cell adhesion and migration
staurosporine aglycone	staurosporine aglycone: metabolite from culture broth of Nocardiopsis sp.; a neurotrophin antag; inhibits BDNF TrkB receptor
nsc 664704	kenpaullone : An indolobenzazepine that is paullone in which the hydrogen at position 9 is replaced by a bromo substituent. It is an ATP-competitive inhibitor of cyclin-dependent kinases (CDKs) and glycogen synthase kinase 3beta (GSK3beta). kenpaullone: inhibits CDK1/cyclin B; structure in first source	indolobenzazepine; lactam; organobromine compound	cardioprotective agent; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor; EC 2.7.11.26 (tau-protein kinase) inhibitor; geroprotector
ketoconazole	1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine : A dioxolane that is 1,3-dioxolane which is substituted at positions 2, 2, and 4 by imidazol-1-ylmethyl, 2,4-dichlorophenyl, and [para-(4-acetylpiperazin-1-yl)phenoxy]methyl groups, respectively.	dichlorobenzene; dioxolane; ether; imidazoles; N-acylpiperazine; N-arylpiperazine
lamotrigine		1,2,4-triazines; dichlorobenzene; primary arylamine	anticonvulsant; antidepressant; antimanic drug; calcium channel blocker; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; environmental contaminant; excitatory amino acid antagonist; geroprotector; non-narcotic analgesic; xenobiotic
lidoflazine	Lidoflazine: Coronary vasodilator with some antiarrhythmic action.	diarylmethane
lomefloxacin	lomefloxacin : A fluoroquinolone antibiotic, used (generally as the hydrochloride salt) to treat bacterial infections including bronchitis and urinary tract infections. It is also used to prevent urinary tract infections prior to surgery. lomefloxacin: structure given in first source	fluoroquinolone antibiotic; N-arylpiperazine; quinolinemonocarboxylic acid; quinolone; quinolone antibiotic	antimicrobial agent; antitubercular agent; photosensitizing agent
loperamide	loperamide : A synthetic piperidine derivative, effective against diarrhoea resulting from gastroenteritis or inflammatory bowel disease. Loperamide: One of the long-acting synthetic ANTIDIARRHEALS; it is not significantly absorbed from the gut, and has no effect on the adrenergic system or central nervous system, but may antagonize histamine and interfere with acetylcholine release locally.	monocarboxylic acid amide; monochlorobenzenes; piperidines; tertiary alcohol	anticoronaviral agent; antidiarrhoeal drug; mu-opioid receptor agonist
loratadine	loratadine : A benzocycloheptapyridine that is 6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine substituted by a chloro group at position 8 and a 1-(ethoxycarbonyl)piperidin-4-ylidene group at position 11. It is a H1-receptor antagonist commonly employed in the treatment of allergic disorders. Loratadine: A second-generation histamine H1 receptor antagonist used in the treatment of allergic rhinitis and urticaria. Unlike most classical antihistamines (HISTAMINE H1 ANTAGONISTS) it lacks central nervous system depressing effects such as drowsiness.	benzocycloheptapyridine; ethyl ester; N-acylpiperidine; organochlorine compound; tertiary carboxamide	anti-allergic agent; cholinergic antagonist; geroprotector; H1-receptor antagonist
losartan	losartan : A biphenylyltetrazole where a 1,1'-biphenyl group is attached at the 5-position and has an additional trisubstituted imidazol-1-ylmethyl group at the 4'-position Losartan: An antagonist of ANGIOTENSIN TYPE 1 RECEPTOR with antihypertensive activity due to the reduced pressor effect of ANGIOTENSIN II.	biphenylyltetrazole; imidazoles	angiotensin receptor antagonist; anti-arrhythmia drug; antihypertensive agent; endothelin receptor antagonist
mebendazole	mebendazole : A carbamate ester that is methyl 1H-benzimidazol-2-ylcarbamate substituted by a benzoyl group at position 5. Mebendazole: A benzimidazole that acts by interfering with CARBOHYDRATE METABOLISM and inhibiting polymerization of MICROTUBULES.	aromatic ketone; benzimidazoles; carbamate ester	antinematodal drug; microtubule-destabilising agent; tubulin modulator
mefloquine hydrochloride	[2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol : An organofluorine compound that consists of quinoline bearing trifluoromethyl substituents at positions 2 and 8 as well as a (2-piperidinyl)hydroxymethyl substituent at position 4.	organofluorine compound; piperidines; quinolines; secondary alcohol
meperidine	Meperidine: A narcotic analgesic that can be used for the relief of most types of moderate to severe pain, including postoperative pain and the pain of labor. Prolonged use may lead to dependence of the morphine type; withdrawal symptoms appear more rapidly than with morphine and are of shorter duration. pethidine : A piperidinecarboxylate ester that is piperidine which is substituted by a methyl group at position 1 and by phenyl and ethoxycarbonyl groups at position 4. It is an analgesic which is used for the treatment of moderate to severe pain, including postoperative pain and labour pain.	ethyl ester; piperidinecarboxylate ester; tertiary amino compound	antispasmodic drug; kappa-opioid receptor agonist; mu-opioid receptor agonist; opioid analgesic
mepivacaine	mepivacaine : A piperidinecarboxamide in which N-methylpipecolic acid and 2,6-dimethylaniline have combined to form the amide bond. It is used as a local amide-type anaesthetic. Mepivacaine: A local anesthetic that is chemically related to BUPIVACAINE but pharmacologically related to LIDOCAINE. It is indicated for infiltration, nerve block, and epidural anesthesia. Mepivacaine is effective topically only in large doses and therefore should not be used by this route. (From AMA Drug Evaluations, 1994, p168)	piperidinecarboxamide	drug allergen; local anaesthetic
mesoridazine	mesoridazine : A phenothiazine substituted at position 2 (para to the S atom) by a methylsulfinyl group, and on the nitrogen by a 2-(1-methylpiperidin-2-yl)ethyl group. Mesoridazine: A phenothiazine antipsychotic with effects similar to CHLORPROMAZINE.	phenothiazines; sulfoxide; tertiary amino compound	dopaminergic antagonist; first generation antipsychotic
methadone	6-(dimethylamino)-4,4-diphenylheptan-3-one : A ketone that is heptan-3-one substituted by a dimethylamino group at position 6 and two phenyl groups at position 4. methadone : A racemate comprising equimolar amounts of dextromethadone and levomethadone. It is a opioid analgesic which is used as a painkiller and as a substitute for heroin in the treatment of heroin addiction. Methadone: A synthetic opioid that is used as the hydrochloride. It is an opioid analgesic that is primarily a mu-opioid agonist. It has actions and uses similar to those of MORPHINE. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1082-3)	benzenes; diarylmethane; ketone; tertiary amino compound
metronidazole	metronidazole : A member of the class of imidazoles substituted at C-1, -2 and -5 with 2-hydroxyethyl, nitro and methyl groups respectively. It has activity against anaerobic bacteria and protozoa, and has a radiosensitising effect on hypoxic tumour cells. It may be given by mouth in tablets, or as the benzoate in an oral suspension. The hydrochloride salt can be used in intravenous infusions. Metronidazole is a prodrug and is selective for anaerobic bacteria due to their ability to intracellularly reduce the nitro group of metronidazole to give nitroso-containing intermediates. These can covalently bind to DNA, disrupting its helical structure, inducing DNA strand breaks and inhibiting bacterial nucleic acid synthesis, ultimately resulting in bacterial cell death. Metronidazole: A nitroimidazole used to treat AMEBIASIS; VAGINITIS; TRICHOMONAS INFECTIONS; GIARDIASIS; ANAEROBIC BACTERIA; and TREPONEMAL INFECTIONS.	C-nitro compound; imidazoles; primary alcohol	antiamoebic agent; antibacterial drug; antimicrobial agent; antiparasitic agent; antitrichomonal drug; environmental contaminant; prodrug; radiosensitizing agent; xenobiotic
mexiletine	mexiletine : An aromatic ether which is 2,6-dimethylphenyl ether of 2-aminopropan-1-ol. Mexiletine: Antiarrhythmic agent pharmacologically similar to LIDOCAINE. It may have some anticonvulsant properties.	aromatic ether; primary amino compound	anti-arrhythmia drug
minaprine	minaprine: Agr 1240 refers to di-HCl; short-acting type A MAO inhibitor (MAOI) of mild potency; structure	morpholines; pyridazines; secondary amine	antidepressant; antiparkinson drug; cholinergic drug; dopamine uptake inhibitor; serotonin uptake inhibitor
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
moclobemide	moclobemide : A member of the class of benzamides that is benzamide substituted by a chloro group at position 4 and a 2-(morpholin-4-yl)ethyl group at the nitrogen atom. It acts as a reversible monoamine oxidase inhibitor and is used in the treatment of depression. Moclobemide: A reversible inhibitor of monoamine oxidase type A; (RIMA); (see MONOAMINE OXIDASE INHIBITORS) that has antidepressive properties.	benzamides; monochlorobenzenes; morpholines	antidepressant; environmental contaminant; xenobiotic
entinostat		benzamides; carbamate ester; primary amino compound; pyridines; substituted aniline	antineoplastic agent; apoptosis inducer; EC 3.5.1.98 (histone deacetylase) inhibitor
acecainide	Acecainide: A major metabolite of PROCAINAMIDE. Its anti-arrhythmic action may cause cardiac toxicity in kidney failure. N-acetylprocainamide : A benzamide obtained via formal condensation of 4-acetamidobenzoic acid and 2-(diethylamino)ethylamine.	acetamides; benzamides	anti-arrhythmia drug
nicardipine	2-[benzyl(methyl)amino]ethyl methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate : A dihydropyridine that is 1,4-dihydropyridine substituted by a methyl, {2-[benzyl(methyl)amino]ethoxy}carbonyl, 3-nitrophenyl, methoxycarbonyl and methyl groups at positions 2, 3, 4, 5 and 6, respectively. nicardipine : A racemate comprising equimolar amounts of (R)- and (S)-nicardipine. It is a calcium channel blocker which is used to treat hypertension. Nicardipine: A potent calcium channel blockader with marked vasodilator action. It has antihypertensive properties and is effective in the treatment of angina and coronary spasms without showing cardiodepressant effects. It has also been used in the treatment of asthma and enhances the action of specific antineoplastic agents.	benzenes; C-nitro compound; diester; dihydropyridine; methyl ester; tertiary amino compound
niclosamide	niclosamide : A secondary carboxamide resulting from the formal condensation of the carboxy group of 5-chlorosalicylic acid with the amino group of 2-chloro-4-nitroaniline. It is an oral anthelmintic drug approved for use against tapeworm infections. Niclosamide: An antihelmintic that is active against most tapeworms. (From Martindale, The Extra Pharmacopoeia, 30th ed, p48)	benzamides; C-nitro compound; monochlorobenzenes; salicylanilides; secondary carboxamide	anthelminthic drug; anticoronaviral agent; antiparasitic agent; apoptosis inducer; molluscicide; piscicide; STAT3 inhibitor
nifedipine	Nifedipine: A potent vasodilator agent with calcium antagonistic action. It is a useful anti-anginal agent that also lowers blood pressure.	C-nitro compound; dihydropyridine; methyl ester	calcium channel blocker; human metabolite; tocolytic agent; vasodilator agent
nifekalant		amine
nimodipine	nimodipine : A dihydropyridine that is 1,4-dihydropyridine which is substituted by methyl groups at positions 2 and 6, a (2-methoxyethoxy)carbonyl group at position 3, a m-nitrophenyl group at position 4, and an isopropoxycarbonyl group at position 5. An L-type calcium channel blocker, it acts particularly on cerebral circulation, and is used both orally and intravenously for the prevention and treatment of subarachnoid hemorrhage from ruptured intracranial aneurysm. Nimodipine: A calcium channel blockader with preferential cerebrovascular activity. It has marked cerebrovascular dilating effects and lowers blood pressure.	2-methoxyethyl ester; C-nitro compound; dicarboxylic acids and O-substituted derivatives; diester; dihydropyridine; isopropyl ester	antihypertensive agent; calcium channel blocker; cardiovascular drug; vasodilator agent
nisoldipine	methyl 2-methylpropyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate : A dihydropyridine that is 1,4-dihydropyridine which is substituted by methyl groups at positions 2 and 6, a methoxycarbonyl group at position 3, an o-nitrophenyl group at position 4, and an isobutoxycarbonyl group at position 5. The racemate, a calcium channel blocker, is used in the treatment of hypertension and angina pectoris. nisoldipine : A racemate consisting of equimolar amounts of (R)- and (S)-nisoldipine. A calcium channel blocker, it is used in the treatment of hypertension and angina pectoris. Nisoldipine: A dihydropyridine calcium channel antagonist that acts as a potent arterial vasodilator and antihypertensive agent. It is also effective in patients with cardiac failure and angina.	C-nitro compound; dicarboxylic acids and O-substituted derivatives; diester; dihydropyridine; methyl ester
nitrendipine	nitrendipine : A dihydropyridine that is 1,4-dihydropyridine substituted by methyl groups at positions 2 and 6, a 3-nitrophenyl group at position 4, a ethoxycarbonyl group at position 3 and a methoxycarbonyl group at position 5. It is a calcium-channel blocker used in the treatment of hypertension. Nitrendipine: A calcium channel blocker with marked vasodilator action. It is an effective antihypertensive agent and differs from other calcium channel blockers in that it does not reduce glomerular filtration rate and is mildly natriuretic, rather than sodium retentive.	C-nitro compound; dicarboxylic acids and O-substituted derivatives; diester; dihydropyridine; ethyl ester; methyl ester	antihypertensive agent; calcium channel blocker; geroprotector; vasodilator agent
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
norfluoxetine	norfluoxetine: metabolite of fluoxetine; RN given refers to parent cpd without isomeric designation	(trifluoromethyl)benzenes
ofloxacin	9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid : An oxazinoquinoline that is 2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinolin-7-one substituted by methyl, carboxy, fluoro, and 4-methylpiperazin-1-yl groups at positions 3, 6, 9, and 10, respectively. ofloxacin : A racemate comprising equimolar amounts of levofloxacin and dextrofloxacin. It is a synthetic fluoroquinolone antibacterial agent which inhibits the supercoiling activity of bacterial DNA gyrase, halting DNA replication. Ofloxacin: A synthetic fluoroquinolone antibacterial agent that inhibits the supercoiling activity of bacterial DNA GYRASE, halting DNA REPLICATION.	3-oxo monocarboxylic acid; N-arylpiperazine; N-methylpiperazine; organofluorine compound; oxazinoquinoline
ondansetron	Ondansetron: A competitive serotonin type 3 receptor antagonist. It is effective in the treatment of nausea and vomiting caused by cytotoxic chemotherapy drugs, including cisplatin, and has reported anxiolytic and neuroleptic properties.	carbazoles
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
papaverine	papaverine : A benzylisoquinoline alkaloid that is isoquinoline substituted by methoxy groups at positions 6 and 7 and a 3,4-dimethoxybenzyl group at position 1. It has been isolated from Papaver somniferum. Papaverine: An alkaloid found in opium but not closely related to the other opium alkaloids in its structure or pharmacological actions. It is a direct-acting smooth muscle relaxant used in the treatment of impotence and as a vasodilator, especially for cerebral vasodilation. The mechanism of its pharmacological actions is not clear, but it apparently can inhibit phosphodiesterases and it may have direct actions on calcium channels.	benzylisoquinoline alkaloid; dimethoxybenzene; isoquinolines	antispasmodic drug; vasodilator agent
pd 153035	4-((3-bromophenyl)amino)-6,7-dimethoxyquinazoline: structure given in first source PD-153035 : A member of the class of quinazolines carrying a 3-bromophenylamino substituent at position 4 and two methoxy substituents at positions 6 and 7.	aromatic amine; aromatic ether; bromobenzenes; quinazolines; secondary amino compound	EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; epidermal growth factor receptor antagonist
pd168393	PD 168393 : A member of the class of quinazolines carrying bromoanilino and acrylamido substituents at positions 4 and 6 respectively.	acrylamides; bromobenzenes; quinazolines; secondary carboxamide; substituted aniline	epidermal growth factor receptor antagonist
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
pentobarbital	pentobarbital : A member of the class of barbiturates, the structure of which is that of barbituric acid substituted at C-5 by ethyl and sec-pentyl groups. Pentobarbital: A short-acting barbiturate that is effective as a sedative and hypnotic (but not as an anti-anxiety) agent and is usually given orally. It is prescribed more frequently for sleep induction than for sedation but, like similar agents, may lose its effectiveness by the second week of continued administration. (From AMA Drug Evaluations Annual, 1994, p236)	barbiturates	GABAA receptor agonist
perhexiline	Perhexiline: 2-(2,2-Dicyclohexylethyl)piperidine. Coronary vasodilator used especially for angina of effort. It may cause neuropathy and hepatitis.	piperidines	cardiovascular drug
perphenazine	perphenazine : A phenothiazine derivative in which the phenothiazine tricycle carries a chloro substituent at the 2-position and a 3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl group at N-10. Perphenazine: An antipsychotic phenothiazine derivative with actions and uses similar to those of CHLORPROMAZINE.	N-(2-hydroxyethyl)piperazine; N-alkylpiperazine; organochlorine compound; phenothiazines	antiemetic; dopaminergic antagonist; phenothiazine antipsychotic drug
phenobarbital	phenobarbital : A member of the class of barbiturates, the structure of which is that of barbituric acid substituted at C-5 by ethyl and phenyl groups. Phenobarbital: A barbituric acid derivative that acts as a nonselective central nervous system depressant. It potentiates GAMMA-AMINOBUTYRIC ACID action on GABA-A RECEPTORS, and modulates chloride currents through receptor channels. It also inhibits glutamate induced depolarizations.	barbiturates	anticonvulsant; drug allergen; excitatory amino acid antagonist; sedative
pilsicainide	pilsicainide : A secondary carboxamide resulting from the formal condensation of the amino group of 2,6-dimethylaniline with the carboxy group of (tetrahydro-1H-pyrrolizin-7a(5H)-yl)acetic acid. It is a sodium channel blocker which is used as an antiarrhythmic drug for the management of atrial tachyarrhythmias in Japan. pilsicainide: structure given in first source	organic heterobicyclic compound; secondary carboxamide	anti-arrhythmia drug; sodium channel blocker
ag 1879	3-(4-chlorophenyl)-1-(1,1-dimethylethyl)-1H-pyrazolo(3,4-d)pyrimidin-4-amine: Fyn kinase inhibitor	aromatic amine; monochlorobenzenes; pyrazolopyrimidine	beta-adrenergic antagonist; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor; geroprotector
prazosin	prazosin : A member of the class of piperazines that is piperazine substituted by a furan-2-ylcarbonyl group and a 4-amino-6,7-dimethoxyquinazolin-2-yl group at positions 1 and 4 respectively. Prazosin: A selective adrenergic alpha-1 antagonist used in the treatment of HEART FAILURE; HYPERTENSION; PHEOCHROMOCYTOMA; RAYNAUD DISEASE; PROSTATIC HYPERTROPHY; and URINARY RETENTION.	aromatic ether; furans; monocarboxylic acid amide; piperazines; quinazolines	alpha-adrenergic antagonist; antihypertensive agent; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor
procainamide	procainamide : A benzamide that is 4-aminobenzamide substituted on the amide N by a 2-(diethylamino)ethyl group. It is a pharmaceutical antiarrhythmic agent used for the medical treatment of cardiac arrhythmias. Procainamide: A class Ia antiarrhythmic drug that is structurally-related to PROCAINE.	benzamides	anti-arrhythmia drug; platelet aggregation inhibitor; sodium channel blocker
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
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
quetiapine		dibenzothiazepine; N-alkylpiperazine; N-arylpiperazine	adrenergic antagonist; dopaminergic antagonist; histamine antagonist; second generation antipsychotic; serotonergic 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
sb 202190	4-(4-fluorophenyl)-2-(4-hydroxyphenyl)-5-(4-pyridyl)imidazole: structure given in first source; inhibits p38 MAP kinase	imidazoles; organofluorine compound; phenols; pyridines	apoptosis inducer; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor
sotalol	sotalol : A sulfonamide that is N-phenylmethanesulfonamide in which the phenyl group is substituted at position 4 by a 1-hydroxy-2-(isopropylamino)ethyl group. It has both beta-adrenoreceptor blocking (Vaughan Williams Class II) and cardiac action potential duration prolongation (Vaughan Williams Class III) antiarrhythmic properties. It is used (usually as the hydrochloride salt) for the management of ventricular and supraventricular arrhythmias. Sotalol: An adrenergic beta-antagonist that is used in the treatment of life-threatening arrhythmias.	ethanolamines; secondary alcohol; secondary amino compound; sulfonamide	anti-arrhythmia drug; beta-adrenergic antagonist; environmental contaminant; xenobiotic
imatinib		aromatic amine; benzamides; N-methylpiperazine; pyridines; pyrimidines	antineoplastic agent; apoptosis inducer; tyrosine kinase inhibitor
vorinostat	vorinostat : A dicarboxylic acid diamide comprising suberic (octanedioic) acid coupled to aniline and hydroxylamine. A histone deacetylase inhibitor, it is marketed under the name Zolinza for the treatment of cutaneous T cell lymphoma (CTCL). Vorinostat: A hydroxamic acid and anilide derivative that acts as a HISTONE DEACETYLASE inhibitor. It is used in the treatment of CUTANEOUS T-CELL LYMPHOMA and SEZARY SYNDROME.	dicarboxylic acid diamide; hydroxamic acid	antineoplastic agent; apoptosis inducer; EC 3.5.1.98 (histone deacetylase) inhibitor
sumatriptan	sumatriptan : A sulfonamide that consists of N,N-dimethyltryptamine bearing an additional (N-methylsulfamoyl)methyl substituent at position 5. Selective agonist for a vascular 5-HT1 receptor subtype (probably a member of the 5-HT1D family). Used (in the form of its succinate salt) for the acute treatment of migraine with or without aura in adults. Sumatriptan: A serotonin agonist that acts selectively at 5HT1 receptors. It is used in the treatment of MIGRAINE DISORDERS.	sulfonamide; tryptamines	serotonergic agonist; vasoconstrictor agent
gatifloxacin	gatifloxacin : A monocarboxylic acid that is 4-oxo-1,4-dihydroquinoline-3-carboxylic acid which is substituted on the nitrogen by a cyclopropyl group and at positions 6, 7, and 8 by fluoro, 3-methylpiperazin-1-yl, and methoxy groups, respectively. Gatifloxacin is an antibiotic of the fourth-generation fluoroquinolone family, that like other members of that family, inhibits the bacterial topoisomerase type-II enzymes. Gatifloxacin: A fluoroquinolone antibacterial agent and DNA TOPOISOMERASE II inhibitor that is used as an ophthalmic solution for the treatment of BACTERIAL CONJUNCTIVITIS.	N-arylpiperazine; organofluorine compound; quinolinemonocarboxylic acid; quinolone; quinolone antibiotic	antiinfective agent; antimicrobial agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor
terazosin	Terazosin: induces decreased blood pressure; used in the treatment of benign prostatic hyperplasia	furans; piperazines; primary amino compound; quinazolines	alpha-adrenergic antagonist; antihypertensive agent; antineoplastic agent
terfenadine	Terfenadine: A selective histamine H1-receptor antagonist devoid of central nervous system depressant activity. The drug was used for ALLERGY but withdrawn due to causing LONG QT SYNDROME.	diarylmethane
tetracaine	tetracaine : A benzoate ester in which 4-N-butylbenzoic acid and 2-(dimethylamino)ethanol have combined to form the ester bond; a local ester anaesthetic (ester caine) used for surface and spinal anaesthesia. Tetracaine: A potent local anesthetic of the ester type used for surface and spinal anesthesia.	benzoate ester; tertiary amino compound	local anaesthetic
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
trifluoperazine		N-alkylpiperazine; N-methylpiperazine; organofluorine compound; phenothiazines	antiemetic; calmodulin antagonist; dopaminergic antagonist; EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor; EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor; phenothiazine antipsychotic drug
trimethoprim	trimethoprim : An aminopyrimidine antibiotic whose structure consists of pyrimidine 2,4-diamine and 1,2,3-trimethoxybenzene moieties linked by a methylene bridge. Trimethoprim: A pyrimidine inhibitor of dihydrofolate reductase, it is an antibacterial related to PYRIMETHAMINE. It is potentiated by SULFONAMIDES and the TRIMETHOPRIM, SULFAMETHOXAZOLE DRUG COMBINATION is the form most often used. It is sometimes used alone as an antimalarial. TRIMETHOPRIM RESISTANCE has been reported.	aminopyrimidine; methoxybenzenes	antibacterial drug; diuretic; drug allergen; EC 1.5.1.3 (dihydrofolate reductase) inhibitor; environmental contaminant; xenobiotic
vesnarinone		organic molecular entity
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
chlorobutanol		tertiary alcohol
edetic acid	Edetic Acid: A chelating agent that sequesters a variety of polyvalent cations such as CALCIUM. It is used in pharmaceutical manufacturing and as a food additive.	ethylenediamine derivative; polyamino carboxylic acid; tetracarboxylic acid	anticoagulant; antidote; chelator; copper chelator; geroprotector
adenosine monophosphate	Adenosine Monophosphate: Adenine nucleotide containing one phosphate group esterified to the sugar moiety in the 2'-, 3'-, or 5'-position.	adenosine 5'-phosphate; purine ribonucleoside 5'-monophosphate	adenosine A1 receptor agonist; cofactor; EC 3.1.3.1 (alkaline phosphatase) inhibitor; EC 3.1.3.11 (fructose-bisphosphatase) inhibitor; fundamental metabolite; micronutrient; nutraceutical
brompheniramine	brompheniramine : Pheniramine in which the hydrogen at position 4 of the phenyl substituent is substituted by bromine. A histamine H1 receptor antagonist, brompheniramine is used (commonly as its maleate salt) for the symptomatic relief of allergic conditions, including rhinitis and conjunctivitis. Brompheniramine: Histamine H1 antagonist used in treatment of allergies, rhinitis, and urticaria.	organobromine compound; pyridines	anti-allergic agent; H1-receptor antagonist
benzethonium chloride	benzethonium chloride : A (synthetic) quaternary ammonium salt that is benzyldimethylamine in which the nitrogen is quaternised by a 2-{2-[p-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethyl group, with chloride as the counter-ion. An antiseptic and disinfectant, it is active against a broad spectrum of bacteria, fungi, moulds and viruses.	aromatic ether; chloride salt; quaternary ammonium salt	antibacterial agent; antifungal agent; antiseptic drug; antiviral agent; disinfectant
prenylamine	Prenylamine: A drug formerly used in the treatment of angina pectoris but superseded by less hazardous drugs. Prenylamine depletes myocardial catecholamine stores and has some calcium channel blocking activity. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1406)	diarylmethane
5-methylpyrazole-3-carboxylic acid	5-methyl-pyrazole-3-carboxylic acid : A memebr of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 5 and 3 respectively. 5-methylpyrazole-3-carboxylic acid: structure	monocarboxylic acid; pyrazoles	metabolite
indirubin
indigo		hydroxyindoles
9-phenanthrol	9-phenanthrol : A phenanthrol that is phenanthrene in which a hydrogen attached to a carbon in the central ring has been replaced by a hydroxy group. 9-phenanthrol: an inhibitor of AMP-dependent protein kinase catalytic subunit; structure in first source	phenanthrol	TRPM4 channel inhibitor
glycylglycine		dipeptide; dipeptide zwitterion	human metabolite
Berberine chloride (TN)		organic molecular entity
erythromycin	erythromycin : Any of several wide-spectrum macrolide antibiotics obtained from actinomycete Saccharopolyspora erythraea (formerly known as Streptomyces erythraeus). erythromycin A : An erythromycin that consists of erythronolide A having 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl and 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residues attahced at positions 4 and 6 respectively. Erythromycin: A bacteriostatic antibiotic macrolide produced by Streptomyces erythreus. Erythromycin A is considered its major active component. In sensitive organisms, it inhibits protein synthesis by binding to 50S ribosomal subunits. This binding process inhibits peptidyl transferase activity and interferes with translocation of amino acids during translation and assembly of proteins.	cyclic ketone; erythromycin
phenylphosphate	phenyl phosphate : An aryl phosphate resulting from the mono-esterification of phosphoric acid with phenol. phenylphosphate: structure given in first source	aryl phosphate	mouse metabolite
adenosine 5'-tetraphosphate	adenosine 5'-(pentahydrogen tetraphosphate) : A purine ribonucleoside 5'-tetraphosphate having adenine as the nucleobase.	adenosine 5'-phosphate; purine ribonucleoside 5'-tetraphosphate
2-amino-6-methoxybenzothiazole	2-amino-6-methoxybenzothiazole: RN given refers to parent cpd
azacyclonol	azacyclonol: major descriptor (65-84); on-line search PIPERIDINES (65-84); Index Medicus search AZACYCLONOL (65-84); RN given refers to parent cpd	diarylmethane
amiloride	amiloride : A member of the class of pyrazines resulting from the formal monoacylation of guanidine with the carboxy group of 3,5-diamino-6-chloropyrazine-2-carboxylic acid. Amiloride: A pyrazine compound inhibiting SODIUM reabsorption through SODIUM CHANNELS in renal EPITHELIAL CELLS. This inhibition creates a negative potential in the luminal membranes of principal cells, located in the distal convoluted tubule and collecting duct. Negative potential reduces secretion of potassium and hydrogen ions. Amiloride is used in conjunction with DIURETICS to spare POTASSIUM loss. (From Gilman et al., Goodman and Gilman's The Pharmacological Basis of Therapeutics, 9th ed, p705)	aromatic amine; guanidines; organochlorine compound; pyrazines	diuretic; sodium channel blocker
pimozide	pimozide : A member of the class of benzimidazoles that is 1,3-dihydro-2H-benzimidazol-2-one in which one of the nitrogens is substituted by a piperidin-4-yl group, which in turn is substituted on the nitrogen by a 4,4-bis(p-fluorophenyl)butyl group. Pimozide: A diphenylbutylpiperidine that is effective as an antipsychotic agent and as an alternative to HALOPERIDOL for the suppression of vocal and motor tics in patients with Tourette syndrome. Although the precise mechanism of action is unknown, blockade of postsynaptic dopamine receptors has been postulated. (From AMA Drug Evaluations Annual, 1994, p403)	benzimidazoles; heteroarylpiperidine; organofluorine compound	antidyskinesia agent; dopaminergic antagonist; first generation antipsychotic; H1-receptor antagonist; serotonergic antagonist
mexiletine hydrochloride	mexiletine hydrochloride : A hydrochloride composed of equimolar amounts of mexiletine and hydrogen chloride.	hydrochloride	anti-arrhythmia drug
diadenosine tetraphosphate	P(1),P(4)-bis(5'-adenosyl) tetraphosphate : A diadenosyl tetraphosphate compound having the two 5'-adenosyl residues attached at the P(1)- and P(4)-positions.	diadenosyl tetraphosphate	Escherichia coli metabolite; mouse metabolite
terodiline		diarylmethane
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
edifenphos	edifenphos : An organic thiophosphate that is the O-ethyl-S,S-diphenyl ester of phosphorodithioic acid. Used to control a variety of fungal diseases on rice including blast, ear blight and stem rot. Edifenphos is moderately toxic to mammals and fish but poses more of a risk to aquatic invertebrates. edifenphos: structure	organic thiophosphate	antifungal agrochemical; EC 3.1.1.7 (acetylcholinesterase) inhibitor; neurotoxin; phospholipid biosynthesis inhibitor
phosphotyrosine	O(4)-phospho-L-tyrosine : A non-proteinogenic L-alpha-amino acid that is L-tyrosine phosphorylated at the phenolic hydroxy group. Phosphotyrosine: An amino acid that occurs in endogenous proteins. Tyrosine phosphorylation and dephosphorylation plays a role in cellular signal transduction and possibly in cell growth control and carcinogenesis.	L-tyrosine derivative; non-proteinogenic L-alpha-amino acid; O(4)-phosphotyrosine	Escherichia coli metabolite; immunogen
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
paclitaxel	Taxus: Genus of coniferous yew trees or shrubs, several species of which have medicinal uses. Notable is the Pacific yew, Taxus brevifolia, which is used to make the anti-neoplastic drug taxol (PACLITAXEL).	taxane diterpenoid; tetracyclic diterpenoid	antineoplastic agent; human metabolite; metabolite; microtubule-stabilising agent
halofantrine	halofantrine: used in treatment of mild to moderate acute malaria	phenanthrenes
ribavirin	Rebetron: Rebetron is tradename	1-ribosyltriazole; aromatic amide; monocarboxylic acid amide; primary carboxamide	anticoronaviral agent; antiinfective agent; antimetabolite; antiviral agent; EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor
ciclopirox olamine	ciclopirox olamine : The ethanolamine salt of ciclopirox. A broad spectrum antigfungal agent, it also exhibits antibacterial activity against many Gram-positive and Gram-negative bacteria, and has anti-inflammatory properties. It is used a a topical treatment of fungal skin and nail infections.
diltiazem	diltiazem : A 5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate in which both stereocentres have S configuration. A calcium-channel blocker and vasodilator, it is used as the hydrochloride in the management of angina pectoris and hypertension. Diltiazem: A benzothiazepine derivative with vasodilating action due to its antagonism of the actions of CALCIUM ion on membrane functions.	5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate	antihypertensive agent; calcium channel blocker; vasodilator agent
aminomebendazole	aminomebendazole: structure in first source	benzophenones
mefloquine	(-)-(11S,2'R)-erythro-mefloquine : An optically active form of [2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol having (-)-(11S,2'R)-erythro-configuration. An antimalarial agent, used in racemic form, which acts as a blood schizonticide; its mechanism of action is unknown.	[2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol	antimalarial
pinaverium	pinaverium: RN given refers to parent cpd; structure	monoterpenoid
piperacillin	piperacillin : A penicillin in which the substituent at position 6 of the penam ring is a 2-[(4-ethyl-2,3-dioxopiperazin-1-yl)carboxamido]-2-phenylacetamido group. Piperacillin: Semisynthetic, broad-spectrum, AMPICILLIN derived ureidopenicillin antibiotic proposed for PSEUDOMONAS infections. It is also used in combination with other antibiotics.	penicillin; penicillin allergen	antibacterial drug
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
triciribine phosphate
captopril	captopril : A L-proline derivative in which L-proline is substituted on nitrogen with a (2S)-2-methyl-3-sulfanylpropanoyl group. It is used as an anti-hypertensive ACE inhibitor drug. Captopril: A potent and specific inhibitor of PEPTIDYL-DIPEPTIDASE A. It blocks the conversion of ANGIOTENSIN I to ANGIOTENSIN II, a vasoconstrictor and important regulator of arterial blood pressure. Captopril acts to suppress the RENIN-ANGIOTENSIN SYSTEM and inhibits pressure responses to exogenous angiotensin.	alkanethiol; L-proline derivative; N-acylpyrrolidine; pyrrolidinemonocarboxylic acid	antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor
staurosporine		indolocarbazole alkaloid; organic heterooctacyclic compound	apoptosis inducer; bacterial metabolite; EC 2.7.11.13 (protein kinase C) inhibitor; geroprotector
lidamidine	lidamidine: synonym WHR-1142A refers to HCl; structure	ureas
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
bicifadine	bicifadine: a nonopioid analgesic that modulates the monoaminergic pathways involved in pain
daurisoline	daurisoline: antiarrhythmic from Menispermun dahuricum; structure in first source	isoquinolines
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
quinapril	quinapril : A member of the class of isoquinolines that is (3S)-2-L-alanyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid in which the alpha-amino group of the alanyl residue has been substituted by a 1-ethoxycarbonyl-4-phenylbutan-2-yl group (the all-S isomer). A prodrug for quinaprilat (by hydrolysis of the ethyl ester to the corresponding carboxylic acid), it is used as an angiotensin-converting enzyme inhibitor (ACE inhibitor) used (generally as the hydrochloride salt) for the treatment of hypertension and congestive heart failure. Quinapril: A tetrahydroisoquinoline derivative and ANGIOTENSIN CONVERTING ENZYME inhibitor that is used in the treatment of HYPERTENSION and HEART FAILURE.	dicarboxylic acid monoester; ethyl ester; isoquinolines; tertiary carboxamide	antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; prodrug
nitrogenase stabilizing-protective protein, bacteria		N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide	androgen antagonist; antineoplastic agent
ranolazine	N-(2,6-dimethylphenyl)-2-{4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}acetamide : An aromatic amide obtained by formal condensation of the carboxy group of 2-{4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}acetic acid with the amino group of 2,6-dimethylaniline. ranolazine : A racemate comprising equal amounts of (R)- and (S)-ranolazine. Used for treatment of chronic angina. Ranolazine: An acetanilide and piperazine derivative that functions as a SODIUM CHANNEL BLOCKER and prevents the release of enzymes during MYOCARDIAL ISCHEMIA. It is used in the treatment of ANGINA PECTORIS.	aromatic amide; monocarboxylic acid amide; monomethoxybenzene; N-alkylpiperazine; secondary alcohol
sertindole	sertindole : A phenylindole that is 1H-indole which is substituted on the nitrogen by a p-chlorophenyl group, at position 5 by chlorine, and at position 3 by a piperidin-4-yl group, which is itself substituted on the nitrogen by a 2-(2-oxoimidazolidin-1-yl)ethyl group.	heteroarylpiperidine; imidazolidinone; organochlorine compound; organofluorine compound; phenylindole	alpha-adrenergic antagonist; H1-receptor antagonist; second generation antipsychotic; serotonergic antagonist
sparfloxacin		fluoroquinolone antibiotic; N-arylpiperazine; quinolinemonocarboxylic acid; quinolone; quinolone antibiotic
mibefradil	Mibefradil: A benzimidazoyl-substituted tetraline that selectively binds and inhibits CALCIUM CHANNELS, T-TYPE.	tetralins	T-type calcium channel blocker
ibutilide	ibutilide: RN & structure in first source; RN refers to the fumarate salt	benzenes; organic amino compound
fananserin	fananserin: RN & structure given in first source	naphthalenes; sulfonic acid derivative
aripiprazole	aripiprazole : An N-arylpiperazine that is piperazine substituted by a 4-[(2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)oxy]butyl group at position 1 and by a 2,3-dichlorophenyl group at position 4. It is an antipsychotic drug used for the treatment of Schizophrenia, and other mood disorders. Aripiprazole: A piperazine and quinolone derivative that is used primarily as an antipsychotic agent. It is a partial agonist of SEROTONIN RECEPTOR, 5-HT1A and DOPAMINE D2 RECEPTORS, where it also functions as a post-synaptic antagonist, and an antagonist of SEROTONIN RECEPTOR, 5-HT2A. It is used for the treatment of SCHIZOPHRENIA and BIPOLAR DISORDER, and as an adjunct therapy for the treatment of depression.	aromatic ether; delta-lactam; dichlorobenzene; N-alkylpiperazine; N-arylpiperazine; quinolone	drug metabolite; H1-receptor antagonist; second generation antipsychotic; serotonergic agonist
lamivudine		monothioacetal; nucleoside analogue; oxacycle; primary alcohol	allergen; anti-HBV agent; antiviral drug; EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor; HIV-1 reverse transcriptase inhibitor; prodrug
duloxetine		duloxetine
ziprasidone	ziprasidone : A piperazine compound having 1,2-benzothiazol-3-yl- and 2-(6-chloro-1,3-dihydro-2-oxindol-5-yl)ethyl substituents attached to the nitrogen atoms. ziprasidone: a benzisothiazoylpiperazine derivative; has combined dopamine and serotonin receptor antagonist activity; structurally related to tiospirone	1,2-benzisothiazole; indolones; organochlorine compound; piperazines	antipsychotic agent; dopaminergic antagonist; histamine antagonist; muscarinic antagonist; psychotropic drug; serotonergic antagonist
fosinoprilat	fosinoprilat : A phosphinic acid-containing N-acyl derivative of (4S)-cyclohexyl-L-proline. An inhibitor of angiotensin converting enzyme (ACE), it is used as the phosphinate ester pro-drug fosinopril for treatment of hypertension and chronic heart failure. fosinoprilat: active phosphinic acid metabolite of prodrug fosenopril, which is activated by esterases in vivo; structure given in first source; binds zinc with phosphinic acid group	L-proline derivative; phosphinic acids	antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor
verapamil hydrochloride	verapamil hydrochloride : A racemate comprising equimolar amounts of dexverapamil hydrochloride and (S)-verapamil hydrochloride.
nelfinavir	nelfinavir : An aryl sulfide that is used (as its mesylate salt) for treatment of HIV and also exhibits some anticancer properties. Nelfinavir: A potent HIV protease inhibitor. It is used in combination with other antiviral drugs in the treatment of HIV in both adults and children.	aryl sulfide; benzamides; organic heterobicyclic compound; phenols; secondary alcohol; tertiary amino compound	antineoplastic agent; HIV protease inhibitor
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
zatebradine		benzazepine
tedisamil	tedisamil : A member of the class of diazabicyclononanes that is (1s,5s)-3,7-diazaspiro[bicyclo[3.3.1]nonane-9,1'-cyclopentane] in which the hydrogens at positions 3 and 7 are replaced by cyclopropylmethyl groups. It is a potassium channel blocker and an antiarrhythmic agent currently currently in development for the treatment of atrial fibrillation.
mizolastine		benzimidazoles
terikalant	terikalant: experimental class II antiarrhythmic drug; RN gioven refers to terikalant ((S-(-))-isomer)	piperidines
telmisartan	telmisartan : A member of the class of benzimidazoles used widely in the treatment of hypertension. Telmisartan: A biphenyl compound and benzimidazole derivative that acts as an angiotensin II type 1 receptor antagonist. It is used in the management of HYPERTENSION.	benzimidazoles; biphenyls; carboxybiphenyl	angiotensin receptor antagonist; antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; environmental contaminant; xenobiotic
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
oxiperomide	oxiperomide: dopamine-blocking agent
budipine	budipine: RN given refers to parent cpd; structure in Negwer, 5th ed, #6541	diarylmethane
rentiapril	rentiapril: RN given refers to cpd without isomeric designation
nebivolol	2,2'-iminobis[1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol] : A member of the class of chromanes that is 2,2'-iminodiethanol in which one hydrogen attached to each hydroxy-bearing carbon is replaced by a 6-fluorochroman-2-yl group.	chromanes; diol; organofluorine compound; secondary alcohol; secondary amino compound
libenzapril	libenzapril: structure given in first source	dipeptide
uk 68798		aromatic ether; sulfonamide; tertiary amino compound	anti-arrhythmia drug; potassium channel blocker
premafloxacin		quinolines
voriconazole	voriconazole : A triazole-based antifungal agent used for the treatment of esophageal candidiasis, invasive pulmonary aspergillosis, and serious fungal infections caused by Scedosporium apiospermum and Fusarium spp. It is an inhibitor of cytochrome P450 2C9 (CYP2C9) and CYP3A4. Voriconazole: A triazole antifungal agent that specifically inhibits STEROL 14-ALPHA-DEMETHYLASE and CYTOCHROME P-450 CYP3A.	conazole antifungal drug; difluorobenzene; pyrimidines; tertiary alcohol; triazole antifungal drug	P450 inhibitor
picropodophyllin	picropodophyllin: isolated from American May apple (Podophyllum); inhibits IGF-I autophosphorylation without interfering with tyrosine kinase activity picropodophyllotoxin : An organic heterotetracyclic compound that has a furonaphthodioxole skeleton bearing 3,4,5-trimethoxyphenyl and hydroxy substituents.	furonaphthodioxole; lignan; organic heterotetracyclic compound	antineoplastic agent; insulin-like growth factor receptor 1 antagonist; plant metabolite; tyrosine kinase inhibitor
grepafloxacin	grepafloxacin: structure in first source	fluoroquinolone antibiotic; quinolines; quinolone antibiotic
vexibinol	sophoraflavanone G : A tetrahydroxyflavanone having a structure of naringenin bearing an additional hydroxyl substituent at position 2' as well as a (2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl (lavandulyl) substituent at position 8'. vexibinol: flavanol from Sophora; structure in first source; RN given refers to (S-(R,S))-isomer	(2S)-flavan-4-one; 4'-hydroxyflavanones; tetrahydroxyflavanone	antimalarial; antimicrobial agent; antioxidant; plant metabolite
doripenem	Doripenem: A carbapenem derivative antibacterial agent that is more stable to renal dehydropeptidase I than IMIPENEM, but does not need to be given with an enzyme inhibitor such as CILASTATIN. It is used in the treatment of infections such as HOSPITAL-ACQUIRED PNEUMONIA, and complicated intra-abdominal or urinary-tract infections, including PYELONEPHRITIS.	carbapenems
dauricine	dauricine : A bisbenzylisoquinoline alkaloid resulting from the formal oxidative dimerisation of 4-{[(1R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenol by attachment of the phenolic oxygen of one molecule to the benzene ring of the second (ortho to the phenolic hydroxy group of the latter). dauricine: RN given refers to parent cpd	aromatic ether; bisbenzylisoquinoline alkaloid; isoquinolines; phenols; tertiary amino compound	plant metabolite
corilagin	corilagin : An ellagitannin with a hexahydroxydiphenoyl group bridging over the 3-O and 6-O of the glucose core. corilagin: isolated from Geranii herba	ellagitannin; gallate ester	antihypertensive agent; antioxidant; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; non-steroidal anti-inflammatory drug
4'-methoxyflavone	4'-methoxyflavone: from seeds of Psoralea corylifolia (Fabaceae); structure in first source	ether; flavonoids
rosiglitazone		aminopyridine; thiazolidinediones	EC 6.2.1.3 (long-chain-fatty-acid--CoA ligase) inhibitor; ferroptosis inhibitor; insulin-sensitizing drug
leucyl-alanine	Leu-Ala : A dipeptide composed of L-leucine and L-alanine joined by a peptide linkage.	dipeptide	metabolite
beta-naphthyl phosphate	2-naphthyl dihydrogen phosphate : An aryl phosphate resulting from the formal condensation of phosphoric acid with 1 mol eq. of 2-naphthol. It is a substrate for phosphatase. beta-naphthyl phosphate: substrate for bovine kidney acid phosphatase	aryl phosphate	chromogenic compound
alanylproline	alanylproline: RN given refers to all (L)-isomer	dipeptide; dipeptide zwitterion	metabolite
clarithromycin	clarithromycin : The 6-O-methyl ether of erythromycin A, clarithromycin is a macrolide antibiotic used in the treatment of respiratory-tract, skin and soft-tissue infections. It is also used to eradicate Helicobacter pylori in the treatment of peptic ulcer disease. It prevents bacteria from growing by interfering with their protein synthesis. Clarithromycin: A semisynthetic macrolide antibiotic derived from ERYTHROMYCIN that is active against a variety of microorganisms. It can inhibit PROTEIN SYNTHESIS in BACTERIA by reversibly binding to the 50S ribosomal subunits. This inhibits the translocation of aminoacyl transfer-RNA and prevents peptide chain elongation.	macrolide antibiotic	antibacterial drug; environmental contaminant; protein synthesis inhibitor; xenobiotic
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
moexipril		peptide
glycyltryptophan	Gly-Trp : A dipeptide formed from glycine and L-tryptophan residues. glycyltryptophan: RN given refers to (L)-isomer	dipeptide	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
zofenopril	zofenopril : A proline derivative that is 4-(phenylsulfanyl)-L-proline in which the amine proton is replaced by a (2S)-3-(benzoylsulfanyl)-2-methylpropanoyl group. A prodrug for zofenoprilat. zofenopril: structure given in first source; SQ 26900 refers to K salt & SQ 26991 to Ca salt	aryl sulfide; L-proline derivative; N-acyl-L-amino acid; thioester	anticonvulsant; apoptosis inhibitor; cardioprotective agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; prodrug; vasodilator agent
lopinavir		amphetamines; dicarboxylic acid diamide	anticoronaviral agent; antiviral drug; HIV protease inhibitor
glycyltyrosine	Gly-Tyr : A dipeptide composed of glycine and L-tyrosine joined by a peptide linkage.	dipeptide	metabolite
glycylleucine	Gly-Leu : A dipeptide composed of glycine and L-leucine joined by a peptide linkage.	dipeptide; dipeptide zwitterion	metabolite
alanyltyrosine	Ala-Tyr : A dipeptide composed of L-alanine and L-tyrosine joined by a peptide linkage. alanyltyrosine: tyrosine source; RN given refers to (L)-isomer	dipeptide	metabolite
glycyl-l-phenylalanine	Gly-Phe : A dipeptide formed from glycine and L-phenylalanine residues. glycylphenylalanine: RN given refers to (DL)-isomer	dipeptide; dipeptide zwitterion	human metabolite; metabolite
1-(2-thiazolylazo)-2-naphthol	1-(2-thiazolylazo)-2-naphthol: used to locate cadmium not bound to metallothionein
alanylphenylalanine	alanylphenylalanine: RN given refers to (L-Ala-L-PheAla)-isomer	dipeptide	metabolite
tryptophylglycine	Trp-Gly : A dipeptide formed from L-tryptophan and glycine residues.	dipeptide	metabolite
glycylaspartic acid	glycylaspartic acid: RN given refers to (L)-isomer	dipeptide	metabolite
n-glycylglutamic acid	Gly-Glu : A dipeptide formed from glycyl and L-glutamic acid residues. N-glycylglutamic acid: RN given refers to (L)-isomer	dipeptide	metabolite
7-amino-4-trifluoromethylcoumarin	coumarin 151: structure in first source	7-aminocoumarins	fluorochrome
histidylglycine	His-Gly : A dipeptide formed from L-histidine and glycine residues. histidylglycine: RN given refers to all (L)-isomer	dipeptide	metabolite
sr141716		amidopiperidine; carbohydrazide; dichlorobenzene; monochlorobenzenes; pyrazoles	anti-obesity agent; appetite depressant; CB1 receptor antagonist
ecgonine methyl ester	ecgonine methyl ester : The O-debenzoyl analogue of cocaine. ecgonine methyl ester: major metabolite of cocaine; RN given refers to parent cpd (1R-(exo,exo))-isomer	methyl ester; tertiary amino compound; tropane alkaloid	analgesic; central nervous system depressant; metabolite; mouse metabolite; opioid analgesic; peripheral nervous system drug
perindopril	perindopril : An alpha-amino acid ester that is the ethyl ester of N-{(2S)-1-[(2S,3aS,7aS)-2-carboxyoctahydro-1H-indol-1-yl]-1-oxopropan-2-yl}-L-norvaline Perindopril: An angiotensin-converting enzyme inhibitor. It is used in patients with hypertension and heart failure.	alpha-amino acid ester; dicarboxylic acid monoester; ethyl ester; organic heterobicyclic compound	antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor
5-hydroxypropafenone		phenols
quinaprilat	quinaprilat : A dicarboxylic acid resulting from the hydrolysis of the ethyl ester group of quinapril to give the corresponding dicarboxylic acid. The active angiotensin-converting enzyme inhibitor (ACE inhibitor) of the prodrug quinapril. quinaprilat: metabolite of quinapril	dicarboxylic acid; isoquinolines; tertiary carboxamide	antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; vasodilator agent
tadalafil		benzodioxoles; pyrazinopyridoindole	EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor; vasodilator agent
benzoylphenylalanyl-alanyl-proline	benzoylphenylalanyl-alanyl-proline: synthetic angiotensin converting enzyme substrate
way 100135	WAY 100135: a selective antagonist at presynaptic & postsynaptic 5-HT(1A) receptors; structure given in first source	piperazines
2-ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine	2-ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine: cyclic methadone metabolite; RN given refers to parent cpd; structure
paliperidone	3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one : A member of the class of pyridopyrimidines that is 9-hydroxy-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. paliperidone : A racemate comprising equimolar amounts of (R)- and (S)-paliperidone. Paliperidone is the primary active metabolite of the older antipsychotic risperidone and is used for treatment of schizophrenia.	1,2-benzoxazoles; heteroarylpiperidine; organofluorine compound; pyridopyrimidine; secondary alcohol
levobupivacaine hydrochloride	levobupivacaine hydrochloride (anhydrous) : The monohydrochloride salt of levobupivacaine.	1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide hydrochloride	adrenergic antagonist; amphiphile; EC 3.1.1.8 (cholinesterase) inhibitor; EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor; local anaesthetic
anhydroecgonine methyl ester	anhydroecgonine methyl ester: structure given in first source	N-alkylpyrrolidine
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
293b cpd	6-cyano-4-(N-ethylsulfonyl-N-methylamino)-3-hydroxy-2,2-dimethylchromane: RN given for (trans-(+-))-isomer	1-benzopyran
desethylamodiaquine	desethylamodiaquine: metabolite of amodiaquine
tecastemizole
gefitinib		aromatic ether; monochlorobenzenes; monofluorobenzenes; morpholines; quinazolines; secondary amino compound; tertiary amino compound	antineoplastic agent; epidermal growth factor receptor antagonist
sq 28603	SQ 28603: a selective neutral endopeptidase inhibitor
glycylglutamine	glycylglutamine: inhibitory neuropeptide derived from beta-endorphin; RN given refers to (L)-isomer	dipeptide; dipeptide zwitterion	metabolite; protective agent
desvenlafaxine	O-desmethylvenlafaxine : A tertiary amino compound that is N,N-dimethylethanamine substituted at position 1 by a 1-hydroxycyclohexyl and 4-hydroxyphenyl group. It is a metabolite of the drug venlafaxine.	cyclohexanols; phenols; tertiary amino compound	antidepressant; drug metabolite; marine xenobiotic metabolite
lestaurtinib		indolocarbazole
reboxetine	Reboxetine: A morpholine derivative that is a selective and potent noradrenaline reuptake inhibitor; it is used in the treatment of DEPRESSIVE DISORDER.	aromatic ether
n-depropylpropafenone	N-depropylpropafenone: propafenone metabolite; structure given in first source
(hydroxy-2-naphthalenylmethyl)phosphonic acid	(hydroxy-2-naphthalenylmethyl)phosphonic acid: a protein-tyrosine kinase inhibitor; structure given in first source
2-(4-morpholinyl)-4h-1-benzopyran-4-one	2-(4-morpholinyl)-4H-1-benzopyran-4-one: an aminochromone; exhibits both antiproliferative and antichemotactic activity in vitro
mk 287	MK 287: RN given refers to the trans-(-)-isomer L-680573; L-680574 is an optical enantiomer; L-668750 is the racemic mixture; structure given in first source
ivabradine	ivabradine : A member of the class of benzazepines that is 7,8-dimethoxy-1,3,4,5-tetrahydro-3-benzazepin-2-one in which the amide hydrogen is replaced by a [{[(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl]methyl}(methyl)amino]propyl} group. Used (as its hydrochloride salt) to treat patients with angina who have intolerance to beta blockers and/or heart failure. Ivabradine: A benzazepine derivative and selective HYPERPOLARIZATION-ACTIVATED CYCLIC NUCLEOTIDE-GATED CHANNELS inhibitor that lowers the heart rate. It is used in the treatment of CHRONIC STABLE ANGINA in patients unable to take BETA-ADRENERGIC BLOCKERS, and in the treatment of HEART FAILURE.	aromatic ether; benzazepine; carbobicyclic compound; tertiary amino compound	cardiotonic drug
3-(mercaptomethyl)-2-oxo-1-piperidineacetic acid
retrothiorphan	retrothiorphan: RETRO-THIORPHAN was an EN to THIORPHAN 1989-93
a 58365a	A 58365A: from Streptomyces chromofuscus; structure given in second source
proline	proline : An alpha-amino acid that is pyrrolidine bearing a carboxy substituent at position 2. Proline: A non-essential amino acid that is synthesized from GLUTAMIC ACID. It is an essential component of COLLAGEN and is important for proper functioning of joints and tendons.	amino acid zwitterion; glutamine family amino acid; L-alpha-amino acid; proline; proteinogenic amino acid	algal metabolite; compatible osmolytes; Escherichia coli metabolite; micronutrient; mouse metabolite; nutraceutical; Saccharomyces cerevisiae metabolite
perifosine		ammonium betaine; phospholipid	EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor
atazanavir	atazanavir : A heavily substituted carbohydrazide that is an antiretroviral drug of the protease inhibitor (PI) class used to treat infection of human immunodeficiency virus (HIV).	carbohydrazide	antiviral drug; HIV protease inhibitor
levofloxacin	levofloxacin : An optically active form of ofloxacin having (S)-configuration; an inhibitor of bacterial topoisomerase IV and DNA gyrase. Levofloxacin: The L-isomer of Ofloxacin.	9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid; fluoroquinolone antibiotic; quinolone antibiotic	antibacterial drug; DNA synthesis inhibitor; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; topoisomerase IV inhibitor
phenylalanylarginine	Phe-Arg : A dipeptide composed of L-phenylalanine and L-arginine joined by a peptide linkage. phenylalanylarginine: RN given refers to all (L)-isomer	dipeptide	metabolite
aspartylglycine	Asp-Gly : A dipeptide composed of L-aspartic acid and glycine joined by a peptide linkage.	dipeptide	metabolite
ptk 787	vatalanib succinate : A succinate salt obtained by combining vatalanib with one molar equivalent of succinic acid. It is a multi-targeted tyrosine kinase inhibitor for all isoforms of VEGFR, PDGFR and c-Kit.	succinate salt	angiogenesis inhibitor; antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; vascular endothelial growth factor receptor antagonist
vatalanib		monochlorobenzenes; phthalazines; pyridines; secondary amino compound	angiogenesis inhibitor; antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; vascular endothelial growth factor receptor antagonist
moxifloxacin	moxifloxacin : A quinolone that consists of 4-oxo-1,4-dihydroquinoline-3-carboxylic acid bearing a cyclopropyl substituent at position 1, a fluoro substitiuent at position 6, a (4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl group at position 7 and a methoxy substituent at position 8. A member of the fluoroquinolone class of antibacterial agents. Moxifloxacin: A fluoroquinolone that acts as an inhibitor of DNA TOPOISOMERASE II and is used as a broad-spectrum antibacterial agent.	aromatic ether; cyclopropanes; fluoroquinolone antibiotic; pyrrolidinopiperidine; quinolinemonocarboxylic acid; quinolone; quinolone antibiotic	antibacterial drug
ruboxistaurin	ruboxistaurin: inhibits protein kinase C beta; structure in first source
solifenacin		isoquinolines
desmethylastemizole	desmethylastemizole: astemizole metabolite in dog plasma; structure given in first source	benzimidazoles
compound 20
canertinib		monochlorobenzenes; morpholines; organofluorine compound; quinazolines	antineoplastic agent; tyrosine kinase inhibitor
birb 796		aromatic ether; morpholines; naphthalenes; pyrazoles; ureas	EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor; immunomodulator
telbivudine		pyrimidine 2'-deoxyribonucleoside	antiviral drug; EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor
mdl 74156	hydrodolasetron: active metabolite of dolasetron
bb3497	BB3497: peptide deformylase inhibitor; structure in first source
cyc 202	seliciclib : 2,6-Diaminopurine carrying benzylamino, (2R)-1-hydroxybutan-2-yl and isopropyl substituents at C-6, C-2-N and N-9 respectively. It is an experimental drug candidate in the family of pharmacological cyclin-dependent kinase (CDK) inhibitors.	2,6-diaminopurines	antiviral drug; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor
1-(2,6-dimethylphenoxy)-2-(3,4-dimethoxyphenylethylamino)propane
n-valyltryptophan	N-valyltryptophan: RN given refers to (L)-isomer	peptide
ly 97241	LY 97241: clofilium analog; blocks heart potassium channels; structure given in first source
sb 203580		imidazoles; monofluorobenzenes; pyridines; sulfoxide	EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor; geroprotector; Hsp90 inhibitor; neuroprotective agent
enzastaurin		indoles; maleimides
erlotinib		aromatic ether; quinazolines; secondary amino compound; terminal acetylenic compound	antineoplastic agent; epidermal growth factor receptor antagonist; protein kinase inhibitor
emd 60263	EMD 60263: a thiadiazinone derivative; a Ca+2 sensitizer devoid of any phosphorodiesterase inhibiting properties; EMD 60264 is an enantiomer of EMD 60263; structure given in second source
histidylleucine	His-Leu : A dipeptide formed from L-histidine and L-leucine residues.	dipeptide; dipeptide zwitterion	metabolite
ceronapril	ceronapril: structure given in first source; RN given for (S)-isomer	N-acyl-amino acid
etravirine		aminopyrimidine; aromatic ether; dinitrile; organobromine compound	antiviral agent; HIV-1 reverse transcriptase inhibitor
succinylproline		N-acyl-amino acid
ly 97119	LY 97119: clofilium analog; blocks heart potassium channels; structure given in first source
dronedarone	dronedarone : A member of the class of 1-benzofurans used for the treatment of cardiac arrhythmias. Dronedarone: A non-iodinated derivative of amiodarone that is used for the treatment of ARRHYTHMIA.	1-benzofurans; aromatic ether; aromatic ketone; sulfonamide; tertiary amino compound	anti-arrhythmia drug; environmental contaminant; xenobiotic
lapatinib		furans; organochlorine compound; organofluorine compound; quinazolines	antineoplastic agent; tyrosine kinase inhibitor
albaconazole	albaconazole: UR-9825 is the (1R,2R)-isomer; structure in first source
darunavir	darunavir : An N,N-disubstituted benzenesulfonamide bearing an unsubstituted amino group at the 4-position, used for the treatment of HIV infection. A second-generation HIV protease inhibitor, darunavir was designed to form robust interactions with the protease enzyme from many strains of HIV, including those from treatment-experienced patients with multiple resistance mutations to other protease inhibitors. Darunavir: An HIV PROTEASE INHIBITOR that is used in the treatment of AIDS and HIV INFECTIONS. Due to the emergence of ANTIVIRAL DRUG RESISTANCE when used alone, it is administered in combination with other ANTI-HIV AGENTS.	carbamate ester; furofuran; sulfonamide	antiviral drug; HIV protease inhibitor
deferasirox	deferasirox : A member of the class of triazoles, deferasirox is 1,2,4-triazole substituted by a 4-carboxyphenyl group at position 1 and by 2-hydroxyphenyl groups at positions 3 and 5. An orally active iron chelator, it is used to manage chronic iron overload in patients receiving long-term blood transfusions. Deferasirox: A triazole and benzoate derivative that acts as a selective iron chelator. It is used in the management of chronic IRON OVERLOAD due to blood transfusion or non-transfusion dependent THALASSEMIA.	benzoic acids; monocarboxylic acid; phenols; triazoles	iron chelator
sorafenib		(trifluoromethyl)benzenes; aromatic ether; monochlorobenzenes; phenylureas; pyridinecarboxamide	angiogenesis inhibitor; anticoronaviral agent; antineoplastic agent; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor; ferroptosis inducer; tyrosine kinase inhibitor
senicapoc	senicapoc: a Gardos channel blocker; structure in first source
lacosamide	Lacosamide: An acetamide derivative that acts as a blocker of VOLTAGE-GATED SODIUM CHANNELS. It is used as an anticonvulsant, for adjunctive or monotherapy, in the treatment of PARTIAL SEIZURES.	N-acyl-amino acid
cp 101,606	traxoprodil mesylate: a selective NMDA antagonist; structure given in first source
bardoxolone methyl	methyl 2-cyano-3,12-dioxooleana-1,9(11)-dien-28-oate: structure in first source	cyclohexenones
bradykinin		oligopeptide	human blood serum metabolite; vasodilator agent
oxytocin	oxytocin : A cyclic nonapeptide hormone with amino acid sequence CYIQNCPLG that also acts as a neurotransmitter in the brain; the principal uterine-contracting and milk-ejecting hormone of the posterior pituitary. Together with the neuropeptide vasopressin, it is believed to influence social cognition and behaviour. Oxytocin: A nonapeptide hormone released from the neurohypophysis (PITUITARY GLAND, POSTERIOR). It differs from VASOPRESSIN by two amino acids at residues 3 and 8. Oxytocin acts on SMOOTH MUSCLE CELLS, such as causing UTERINE CONTRACTIONS and MILK EJECTION.	heterodetic cyclic peptide; peptide hormone	oxytocic; vasodilator agent
ouabain	cardiac glycoside : Steroid lactones containing sugar residues that act on the contractile force of the cardiac muscles. ouabain : A steroid hormone that is a multi-hydroxylated alpha-L-rhamnosyl cardenoloide. It binds to and inhibits the plasma membrane Na(+)/K(+)-ATPase (sodium pump). It has been isolated naturally from Strophanthus gratus. Ouabain: A cardioactive glycoside consisting of rhamnose and ouabagenin, obtained from the seeds of Strophanthus gratus and other plants of the Apocynaceae; used like DIGITALIS. It is commonly used in cell biological studies as an inhibitor of the NA(+)-K(+)-EXCHANGING ATPASE.	11alpha-hydroxy steroid; 14beta-hydroxy steroid; 5beta-hydroxy steroid; alpha-L-rhamnoside; cardenolide glycoside; steroid hormone	anti-arrhythmia drug; cardiotonic drug; EC 2.3.3.1 [citrate (Si)-synthase] inhibitor; EC 3.1.3.41 (4-nitrophenylphosphatase) inhibitor; EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor; EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor; ion transport inhibitor; plant metabolite
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
saquinavir	saquinavir : An aspartic acid derivative obtained by formal condensation of the primary amino group of (2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl]-3-hydroxy-1-phenylbutan-2-ylamine with the carboxy group of N(2)(-quinolin-2-ylcarbonyl)-L-asparagine. An inhibitor of HIV-1 protease. Saquinavir: An HIV protease inhibitor which acts as an analog of an HIV protease cleavage site. It is a highly specific inhibitor of HIV-1 and HIV-2 proteases, and also inhibits CYTOCHROME P-450 CYP3A.	L-asparagine derivative; quinolines	antiviral drug; HIV protease inhibitor
mefloquine hydrochloride
linezolid		acetamides; morpholines; organofluorine compound; oxazolidinone	antibacterial drug; protein synthesis inhibitor
naringin		(2S)-flavan-4-one; 4'-hydroxyflavanones; dihydroxyflavanone; disaccharide derivative; neohesperidoside	anti-inflammatory agent; antineoplastic agent; metabolite
hematoxylin	haematoxylin : An organic heterotetracyclic compound 7,11b-dihydroindeno[2,1-c]chromene carrying five hydroxy substituents at positions 3, 4, 6a, 9 and 10. The most important and most used dye in histology, histochemistry, histopathology and in cytology.	haematoxylin
actinonin	actinonin: natural hydroxamic acid, pseudopeptide antibiotic isolated from Streptomyces species; structure
mepirodipine	mepirodipine: RN & structure given in first source; RN refers to (S,S)-isomer	dihydropyridine
tolterodine		tertiary amine	antispasmodic drug; muscarinic antagonist; muscle relaxant
vinpocetine	vinpocetine: whole issue of Arzneim Forsch (23 articles) discuss this drug; Arzneim Forsch 26(10a);1976; RN given refers to parent cpd with unspecified isomeric designation	alkaloid	geroprotector
darifenacin	darifenacin : 2-[(3S)-1-Ethylpyrrolidin-3-yl]-2,2-diphenylacetamide in which one of the hydrogens at the 2-position of the ethyl group is substituted by a 2,3-dihydro-1-benzofuran-5-yl group. It is a selective antagonist for the M3 muscarinic acetylcholine receptor, which is primarily responsible for bladder muscle contractions, and is used as the hydrobromide salt in the management of urinary incontinence.	1-benzofurans; monocarboxylic acid amide; pyrrolidines	antispasmodic drug; muscarinic antagonist
phosphoramidon	phosphoramidon : A dipeptide isolated from the cultures of Streptomyces tanashiensis. phosphoramidon: a membrane metallo-endopeptidase & endothelin-converting enzyme inhibitor; thermolysin inhibitor from culture filtrate of Streptomyces tanashiensis; structure	deoxyaldohexose phosphate; dipeptide	bacterial metabolite; EC 3.4.24.11 (neprilysin) inhibitor; EC 3.4.24.71 (endothelin-converting enzyme 1) inhibitor
cocaine	cocaine : A tropane alkaloid obtained from leaves of the South American shrub Erythroxylon coca. Cocaine: An alkaloid ester extracted from the leaves of plants including coca. It is a local anesthetic and vasoconstrictor and is clinically used for that purpose, particularly in the eye, ear, nose, and throat. It also has powerful central nervous system effects similar to the amphetamines and is a drug of abuse. Cocaine, like amphetamines, acts by multiple mechanisms on brain catecholaminergic neurons; the mechanism of its reinforcing effects is thought to involve inhibition of dopamine uptake.	benzoate ester; methyl ester; tertiary amino compound; tropane alkaloid	adrenergic uptake inhibitor; central nervous system stimulant; dopamine uptake inhibitor; environmental contaminant; local anaesthetic; mouse metabolite; plant metabolite; serotonin uptake inhibitor; sodium channel blocker; sympathomimetic agent; vasoconstrictor agent; xenobiotic
pd 173955	PD 173955: inhibits src family-selective tyrosine kinase; structure in first source	aryl sulfide; dichlorobenzene; methyl sulfide; pyridopyrimidine	tyrosine kinase inhibitor
pd 166326	PD 166326: a pyrido(2,3-d)pyrimidine src tyrosine kinase inhibitor
y 27632	Y 27632: RN given for di-HCl salt; inhibits Rho-associated protein kinase; inhibits calcium sensitization to affect smooth muscle relaxation; structure in first source Y-27632 : A monocarboxylic acid amide that is trans-[(1R)-1-aminoethyl]cyclohexanecarboxamide in which one of the nitrogens of the aminocarbony group is substituted by a pyridine nucleus. It has been shown to exhibit inhibitory activity against Rho-associated protein kinase (ROCK) enzyme.	aromatic amide
mln 4760	2-(1-carboxy-2-(3-(3,5-dichlorobenzyl)-3H-imidazol-4-yl)ethylamino)-4-methylpentanoic acid: MLN-4760 is the (S,S)-isomer; an ACE2 inhibitor; structure in first source MLN-4760 : A L-histidine derivative that is L-histidine in which a hydrogen of the primary amino group is substituted by a (1S)-1-carboxy-3-methylbutyl group and the ring NH group is substituted by a 3,5-dichlorobenzyl group. It is a potent and selective human angiotensin-converting enzyme 2 (ACE2) inhibitor (IC50 = 0.44 nM) which was in clinical development for the treatment of ulcerative colitis.	dichlorobenzene; L-histidine derivative; L-leucine derivative	anti-inflammatory agent; EC 3.4.17.23 (angiotensin-converting enzyme 2) inhibitor
pa 824	pretomanid: nitroimidazopyran derived from 5-nitroimidazoles; a prodrug that requires activation by a bacterial F420-depedent glucose-6-phosphate dehydrogenase (Fgd) and nitroreductase to activate components that then inhibit bacterial mycolic acid and protein synthesis; structure in first source
purvalanol a	6-((3-chloro)anilino)-2-(isopropyl-2-hydroxyethylamino)-9-isopropylpurine: purvalanol A is the (1R)-isomer;	purvalanol
wr-142,490	(+)-(11R,2'S)-erythro-mefloquine : An optically active form of [2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol having (+)-(11R,2'S)-erythro-configuration. An antimalarial agent, used in racemic form, which acts as a blood schizonticide; its mechanism of action is unknown.	[2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol	antimalarial
ravuconazole	ER 30346: structure in first source ravuconazole : A member of the class of triazoles that is 1-butyl-1H-1,2,4-triazole in which the butyl group is substituted at positions 2, 2, and 3 by hydroxy, 2,4-difluorophenyl, and 4-(p-cyanophenyl)-1,3-thiazol-2-yl groups, respectively (the R,R stereoisomer). It exhibits antifungal activity by inhibition of 14alpha demethylase, an enzyme involved in sterol synthesis, resulting in lysis of the fungal cell wall and fungal cell death. (NCIO4)	1,3-thiazoles; fluorobenzenes; nitrile; tertiary alcohol; triazoles	antifungal drug; antileishmanial agent; EC 1.14.14.154 (sterol 14alpha-demethylase) inhibitor; ergosterol biosynthesis inhibitor
8-prenylnaringenin	8-prenylnaringenin: a phytogenic antineoplastic agent; structure in first source sophoraflavanone B : A trihydroxyflavanone that is (S)-naringenin having a prenyl group at position 8.	(2S)-flavan-4-one; 4'-hydroxyflavanones; trihydroxyflavanone	plant metabolite; platelet aggregation inhibitor
bay 57-1293	pritelivir: herpes simplex virus 1 helicase-primase inhibitor
bms-488043	BMS-488043: anti-HIV agent
artemisin
s 1033		(trifluoromethyl)benzenes; imidazoles; pyridines; pyrimidines; secondary amino compound; secondary carboxamide	anticoronaviral agent; antineoplastic agent; tyrosine kinase inhibitor
bucillamine		organic molecular entity
omapatrilat	omapatrilat: structure in first source	dipeptide
(2'-(benzyloxycarbonylaminomethyl)biphenyl-2-carboxylic acid 2-(2-pyridyl)ethylamide)		biphenyls
xe 991, anthracenone	10,10-bis(4-pyridinylmethyl)-9(10H)-anthracenone: neurotransmitter release enhancer and potassium channel blocker; structure given in first source	anthracenes
1-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea		thiadiazoles; ureas
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-naphthalenecarboxamide		naphthalenecarboxamide
flunarizine	Flunarizine: Flunarizine is a selective calcium entry blocker with calmodulin binding properties and histamine H1 blocking activity. It is effective in the prophylaxis of migraine, occlusive peripheral vascular disease, vertigo of central and peripheral origin, and as an adjuvant in the therapy of epilepsy.	diarylmethane
ica-121431	ICA-121431: structure in first source
1-(3-chlorophenyl)-3-(2-phenoxyphenyl)thiourea		aromatic ether
vu0405601	VU0405601: reduces sensitivity of hERG to inhibition by multiple blockers and prevents arrhythmias; structure in first source
zuclomiphene	Zuclomiphene: The cis or (Z)-isomer of clomiphene.	stilbenoid
n-glycylalanine	Gly-Ala : A dipeptide formed from glycine and L-alanine residues.	dipeptide	metabolite
3-bromo-4-methoxy-N-[(propan-2-ylamino)-sulfanylidenemethyl]benzamide		carbonyl compound; organohalogen compound
xl147		aromatic amine; benzothiadiazole; quinoxaline derivative; sulfonamide	antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor
glycylvaline	glycylvaline: RN given refers to (DL)-isomer	dipeptide	human metabolite
tamoxifen		stilbenoid; tertiary amino compound	angiogenesis inhibitor; antineoplastic agent; bone density conservation agent; EC 1.2.3.1 (aldehyde oxidase) inhibitor; EC 2.7.11.13 (protein kinase C) inhibitor; estrogen antagonist; estrogen receptor antagonist; estrogen receptor modulator
6-Chlorobenzo[d]isoxazol-3-ol		benzisoxazole
Geraniin		tannin
hmr 3647
maraviroc		tropane alkaloid
glycylproline	Gly-Pro : A dipeptide consisting of L-proline having a glycyl residue attached to its alpha-amino group.	dipeptide; dipeptide zwitterion	metabolite
bms 387032	N-(5-(((5-(1,1-dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide: a CDK2 inhibitor with antineoplastic activity; structure in first source N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)piperidine-4-carboxamide : A secondary carboxamide resulting from the formal condensation of the carboxy group of piperidine-4-carboxylic acid with the amino group of 5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-amine. It is an ATP-competitive inhibitor of CDK2, CDK7 and CDK9 kinases and exhibits anti-cancer properties.	1,3-oxazoles; 1,3-thiazoles; organic sulfide; piperidinecarboxamide; secondary carboxamide	angiogenesis inhibitor; antineoplastic agent; apoptosis inducer; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor
spiraprilat	SCH 33861: RN given refers to (8S-(7(R(R)),8R*))-isomer spiraprilat : An azaspiro compound that is spirapril in which the ethyl ester group has been hydrolysed to the corresponding carboxylic acid group. It is the active metabolite of the angiotensin-converting enzyme (ACE) inhibitor spirapril.	azaspiro compound; dicarboxylic acid; dipeptide; dithioketal; pyrrolidinecarboxylic acid; secondary amino compound; tertiary carboxamide	antihypertensive agent; drug metabolite; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor
dolasetron		indolyl carboxylic acid
almokalant	almokalant: structure given in first source
3-hydroxymexiletine	3-hydroxymexiletine: metabolite of mexiletine; structure given in first source
glyceryl nonivamide	N-(4-O-glycerol-3-methoxybenzyl)nonivamide: structure given in first source
sf 2370	K-252a : A organic heterooctacyclic compound that is a potent inhibitor of protein kinase C and is isolated from Nocardiopsis sp K-252a SF 2370: indolocarbazole isolated from Actinomadura sp. SF-2370; structure given in first source	bridged compound; gamma-lactam; methyl ester; organic heterooctacyclic compound	antimicrobial agent; bacterial metabolite; EC 2.7.11.13 (protein kinase C) inhibitor; tropomyosin-related kinase B receptor antagonist
tandutinib		aromatic ether; N-arylpiperazine; N-carbamoylpiperazine; phenylureas; piperidines; quinazolines; tertiary amino compound	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor
vx-745		aryl sulfide; dichlorobenzene; difluorobenzene; pyrimidopyridazine	anti-inflammatory drug; apoptosis inducer; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor
dasatinib	dasatinib (anhydrous) : An aminopyrimidine that is 2-methylpyrimidine which is substituted at position 4 by the primary amino group of 2-amino-1,3-thiazole-5-carboxylic acid and at position 6 by a 4-(2-hydroxyethyl)piperazin-1-yl group, and in which the carboxylic acid group has been formally condensed with 2-chloro-6-methylaniline to afford the corresponding amide. A multi-targeted kinase inhibitor, it is used, particularly as the monohydrate, for the treatment of chronic, accelerated, or myeloid or lymphoid blast phase chronic myeloid leukemia. Note that the name 'dasatinib' is used to refer to the monohydrate (USAN) as well as to anhydrous dasatinib (INN). N-(2-chloro-6-methylphenyl)-2-((6-(4-(2-hydroxyethyl)piperazin-1-yl)-2-methylpyrimidin-4-yl)amino)-1,3-thiazole-5-carboxamide: a dasatinib prodrug; structure in first source	1,3-thiazoles; aminopyrimidine; monocarboxylic acid amide; N-(2-hydroxyethyl)piperazine; N-arylpiperazine; organochlorine compound; secondary amino compound; tertiary amino compound	anticoronaviral agent; antineoplastic agent; tyrosine kinase inhibitor
ha 1100	HA 1100: intracellular calcium antagonist
7-epi-hydroxystaurosporine
glycyllysine	Gly-Lys : A dipeptide formed from glycine and L-lysine residues. glycyllysine: RN given refers to (L)-isomer	dipeptide	metabolite
zd 6474	CH 331: structure in first source	aromatic ether; organobromine compound; organofluorine compound; piperidines; quinazolines; secondary amine	antineoplastic agent; tyrosine kinase inhibitor
benzyltetrahydropalmatine
2-phenoxy-N-[5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,4-oxadiazol-2-yl]acetamide		tetralins
gtp 14564		pyrazoles; ring assembly
(S)-4',5,7-Trihydroxy-6-prenylflavanone		flavanones
1-(4-butylphenyl)-3-[4-chloro-3-(dimethylsulfamoyl)phenyl]thiourea		sulfonamide
n-(6-chloropyridin-3-yl)-4-fluorobenzamide	N-(6-chloropyridin-3-yl)-4-fluorobenzamide: structure in first source
1-(4-chlorophenyl)-3-[2-(2-furanylmethyl)cyclohexyl]urea		ureas
sitagliptin	sitagliptin : A triazolopyrazine that exhibits hypoglycemic activity.	triazolopyrazine; trifluorobenzene	EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor; environmental contaminant; hypoglycemic agent; serine proteinase inhibitor; xenobiotic
thiorphan
pd 407824
4-(5-benzo(1,3)dioxol-5-yl-4-pyridin-2-yl-1h-imidazol-2-yl)benzamide	4-(5-benzo(1,3)dioxol-5-yl-4-pyridin-2-yl-1H-imidazol-2-yl)benzamide: a TGF-beta type I receptor kinase activity inhibitor	benzamides; benzodioxoles; imidazoles; pyridines	EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor
np 118809	1-(4-benzhydrylpiperazin-1-yl)-3,3-diphenylpropan-1-one: an N-type calcium channel blocker; structure in first source
imd 0354	N-(3,5-bis(trifluoromethyl)phenyl)-5-chloro-2-hydroxybenzamide: a cardioprotective agent that inhibits IkappaB kinase beta (IKKbeta); structure in first source	benzamides
quercetin		7-hydroxyflavonol; pentahydroxyflavone	antibacterial agent; antineoplastic agent; antioxidant; Aurora kinase inhibitor; chelator; EC 1.10.99.2 [ribosyldihydronicotinamide dehydrogenase (quinone)] inhibitor; geroprotector; phytoestrogen; plant metabolite; protein kinase inhibitor; radical scavenger
acacetin	5,7-dihydroxy-4'-methoxyflavone : A monomethoxyflavone that is the 4'-methyl ether derivative of apigenin.	dihydroxyflavone; monomethoxyflavone	anticonvulsant; plant metabolite
genistein		7-hydroxyisoflavones	antineoplastic agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; geroprotector; human urinary metabolite; phytoestrogen; plant metabolite; tyrosine kinase inhibitor
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
butein		chalcones; polyphenol	antineoplastic agent; antioxidant; EC 1.1.1.21 (aldehyde reductase) inhibitor; geroprotector; hypoglycemic agent; plant metabolite; radiosensitizing agent; tyrosine kinase inhibitor
Rhynchophylline		indolizines	metabolite
norathyriol	norathyriol : A member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 6 and 7. Isolated from Garcinia mangostana and Maclura pomifera, it exhibits inhibitory activity against protein kinase C. norathyriol: from Gentinanaceae; has vasorelaxing action on rat thoracic aorta; structure given in first source	polyphenol; xanthones	antineoplastic agent; EC 2.7.11.13 (protein kinase C) inhibitor; plant metabolite
norlichexanthone	norlichexanthone : A member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3 and 6 and a methyl group at position 8. It has been isolated from Wardomyces anomalus. norlichexanthone: isolated from fungus P16; structure in first source	polyphenol; xanthones	antimalarial; fungal metabolite
rosmarinic acid	(R)-rosmarinic acid : A stereoisomer of rosmarinic acid having (R)-configuration. rosmarinic acid : The 1-carboxy-2-(2,4-dihydroxyphenyl)ethyl ester of trans-caffeic acid. rosmarinic acid: RN given refers to parent cpd; promote OT project	rosmarinic acid	geroprotector; plant metabolite
salvianolic acid a	salvianolic acid A: a nootropic depside from Salvia miltiorrhizia	stilbenoid
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
cilnidipine		2-methoxyethyl ester; C-nitro compound; dihydropyridine	antihypertensive agent; calcium channel blocker; cardiovascular drug
l 735821	L 735821: inhibits KCNQ2 channels	N-acyl-amino acid
astrogorgiadiol	astrogorgiadiol: structure in first source	sesquiterpenoid
codeine		morphinane alkaloid; organic heteropentacyclic compound	antitussive; drug allergen; environmental contaminant; opioid analgesic; opioid receptor agonist; prodrug; xenobiotic
oxycodone	oxycodone : A semisynthetic opioid of formula C18H21NO4 that is derived from thebaine. It is a moderately potent opioid analgesic, generally used for relief of moderate to severe pain. Oxycodone: A semisynthetic derivative of CODEINE.	organic heteropentacyclic compound; semisynthetic derivative	antitussive; mu-opioid receptor agonist; opioid analgesic
sirolimus	sirolimus : A macrolide lactam isolated from Streptomyces hygroscopicus consisting of a 29-membered ring containing 4 trans double bonds, three of which are conjugated. It is an antibiotic, immunosupressive and antineoplastic agent. Sirolimus: A macrolide compound obtained from Streptomyces hygroscopicus that acts by selectively blocking the transcriptional activation of cytokines thereby inhibiting cytokine production. It is bioactive only when bound to IMMUNOPHILINS. Sirolimus is a potent immunosuppressant and possesses both antifungal and antineoplastic properties.	antibiotic antifungal drug; cyclic acetal; cyclic ketone; ether; macrolide lactam; organic heterotricyclic compound; secondary alcohol	antibacterial drug; anticoronaviral agent; antineoplastic agent; bacterial metabolite; geroprotector; immunosuppressive agent; mTOR inhibitor
ophiocordin	azepinostatin: isolated from Fusarium merismoides; structure in first source; RN assigned by CAS - 63590-19-2 (ophiocordin; azepinostatin is not the same as ophiocordin)
alvocidib	alvocidib : A synthetic dihydroxyflavone that is 5,7-dihydroxyflavone which is substituted by a 3-hydroxy-1-methylpiperidin-4-yl group at position 8 and by a chlorine at the 2' position (the (-)-3S,4R stereoisomer). A cyclin-dependent kinase 9 (CDK9) inhibitor, it has been studied for the treatment of acute myeloid leukaemia, arthritis and atherosclerotic plaque formation. alvocidib: structure given in first source	dihydroxyflavone; hydroxypiperidine; monochlorobenzenes; tertiary amino compound	antineoplastic agent; antirheumatic drug; apoptosis inducer; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor
gw 5638	3-(4-(1,2-diphenylbut-1-enyl)phenyl)acrylic acid: exhibits estrogen agonist activity in bone and estrogen antagonist activity in uterus; structure in first source
morphine	Meconium: The thick green-to-black mucilaginous material found in the intestines of a full-term fetus. It consists of secretions of the INTESTINAL GLANDS; BILE PIGMENTS; FATTY ACIDS; AMNIOTIC FLUID; and intrauterine debris. It constitutes the first stools passed by a newborn.	morphinane alkaloid; organic heteropentacyclic compound; tertiary amino compound	anaesthetic; drug allergen; environmental contaminant; geroprotector; mu-opioid receptor agonist; opioid analgesic; plant metabolite; vasodilator agent; xenobiotic
su 5402	SU 5402: structure given in first source SU5402 : An oxindole that is 3-methyleneoxindole in which one of the hydrogens of the methylene group is substituted by a 3-(2-carboxyethyl)-4-methyl-1H-pyrrol-2-yl group. It is an ATP-competitive inhibitor of the tyrosine kinase activity of fibroblast growth factor receptor 1.
su 9516
4-amino-5-chloro-N-[(3R,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidinyl]-2-methoxybenzamide		benzamides
sb 277011	SB 277011: structure in first source
pd 180970	PD 180970: inhibits p210(Bcr-Abl) tyrosine kinase; structure in first source
benzyloxycarbonyl-phe-ala-fluormethylketone	cathepsin B inhibitor : A cysteine protease inhibitor which inhibits cathepsin B (EC 3.4.22.1).
l 745870	3-((4-(4-chlorophenyl)piperazin-1-yl)methyl)-1H-pyrrolo(2,3-b)pyridine: selective for D(4) receptors; structure in first source	piperazines
l 365260	L 365260: a CCK-B antagonist; structure given in first source; potent & selective CCK-B & gastrin receptor ligand; L 365260 and L 365346 are (R)- and (S)-stereoisomers, respectively	benzodiazepine
mdl 100907	Serotonin 5-HT2 Receptor Antagonists: Drugs that bind to but do not activate SEROTONIN 5-HT2 RECEPTORS, thereby blocking the actions of SEROTONIN or SEROTONIN 5-HT2 RECEPTOR AGONISTS. Included under this heading are antagonists for one or more specific 5-HT2 receptor subtypes.
cgp 77675	CGP 77675: belongs to class of substituted 5,7-diphenyl-pyrrolo(2,3-d)pyrimidines; structure in first source
pd 166285
silodosin	silodosin: an alpha(1a)-adrenoceptor-selective antagonist; structure given in first source	indolecarboxamide
kn 62	KN 62: inhibitor of Ca/calmodulin-dependent protein kinase II	piperazines
su 6656	SU 6656: a c-Src kinase inhibitor; used to probe growth signaling; structure in first source SU6656 : A member of the class of oxindoles that is 3-methyleneoxindole in which the hydrogeh at position 5 has been replaced by a dimethylaminosulfonyl group and in which one of the hydrogens of the methylene group has been replaced by a 4,5,6,7-tetrahydro-indol-2-yl group. It is a specific inhibitor of Src family kinase.
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
granulatimide	granulatimide: minor alkaloids of the Brazilian ascidian Didemnum; structure in first source
arcyriaflavin a	arcyriaflavin A: from marine ascidian, Eudistoma sp.; structure given in first source	indolocarbazole
pd 089828	PD 089828: structure in first source
pd 166866	PD 166866: structure in first source PD-166866 : A member of the class of pyridopyrimidines that is pyrido[2,3-d]pyrimidine substituted by an amino group at position 2, 3,5-dimethoxyphenyl group at position 6, and by a (tert-butylcarbamoyl)nitrilo group at position 7. It is a selective ATP competitive inhibitor of the human fibroblast growth factor-1 receptor (FGFR1) tyrosine kinase with an IC50 of 52.4 nM.	biaryl; dimethoxybenzene; primary arylamine; pyridopyrimidine; ureas	angiogenesis inhibitor; antineoplastic agent; apoptosis inducer; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor
pd 161570	PD 161570: structure in first source
pd-173952
bosutinib	4-((2,4-dichloro-5-methoxyphenyl)amino)-6-methoxy-7-(3-(4-methyl-1-piperazinyl)propoxy)-3-quinolinecarbonitrile: a Src kinase inhibitor; structure in first source	aminoquinoline; aromatic ether; dichlorobenzene; N-methylpiperazine; nitrile; tertiary amino compound	antineoplastic agent; tyrosine kinase inhibitor
semaxinib	semaxanib : An oxindole that is 3-methyleneoxindole in which one of the hydrogens of the methylene group is replaced by a 3,5-dimethylpyrrol-2-yl group.	olefinic compound; oxindoles; pyrroles	angiogenesis modulating agent; antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; vascular endothelial growth factor receptor antagonist
orantinib	orantinib : An oxindole that is 3-methyleneoxindole in which one of the hydrogens of the methylene group is substituted by a 2-(2-carboxyethyl)-3,5-dimethylpyrrol-3-yl group. It is an ATP-competitive inhibitor of the tyrosine kinase activity of fibroblast growth factor receptor 1. orantinib: an antiangiogenic agent
su 11248		monocarboxylic acid amide; pyrroles	angiogenesis inhibitor; antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; immunomodulator; neuroprotective agent; vascular endothelial growth factor receptor antagonist
m475271	AZM475271: a Src family kinase 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
d-64406	D-64406: structure in first source	indolyl carboxylic acid
jnj-7706621		sulfonamide
fosbretabulin		stilbenoid
lisinopril	Lisinopril: One of the ANGIOTENSIN-CONVERTING ENZYME INHIBITORS (ACE inhibitors), orally active, that has been used in the treatment of hypertension and congestive heart failure.	dipeptide	EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor
benazepril	benazepril : A benzazepine that is benazeprilat in which the carboxy group of the 2-amino-4-phenylbutanoic acid moiety has been converted to the corresponding ethyl ester. It is used (generally as its hydrochloride salt) as a prodrug for the angiotensin-converting enzyme inhibitor benazeprilat in the treatment of hypertension and heart failure. benazepril: structure given in first source	benzazepine; dicarboxylic acid monoester; ethyl ester; lactam	EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; prodrug
ramipril	quark : Quarks comprise one of two classes of the fundamental particles. Quarks possess fractional electric charges and are not observed in free state. The word "quark" first appears in James Joyce's Finnegans Wake and has been chosen by Murray Gell-Mann as a name for fundamental building blocks of particles. ramipril : A dipeptide that is the prodrug for ramiprilat, the active metabolite obtained by hydrolysis of the ethyl ester group. An angiotensin-converting enzyme (ACE) inhibitor, used to treat high blood pressure and congestive heart failure. Ramipril: A long-acting angiotensin-converting enzyme inhibitor. It is a prodrug that is transformed in the liver to its active metabolite ramiprilat.	azabicycloalkane; cyclopentapyrrole; dicarboxylic acid monoester; dipeptide; ethyl ester	bradykinin receptor B2 agonist; cardioprotective agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; matrix metalloproteinase inhibitor; prodrug
clathrodin	clathrodin: structure given in first source; isolated from marine sponges of the genus Agelas
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
enalapril	enalapril : A dicarboxylic acid monoester that is ethyl 4-phenylbutanoate in which a hydrogen alpha to the carboxy group is substituted by the amino group of L-alanyl-L-proline (S-configuration). Enalapril: An angiotensin-converting enzyme inhibitor that is used to treat HYPERTENSION and HEART FAILURE.	dicarboxylic acid monoester; dipeptide	antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; geroprotector; prodrug
enalaprilat anhydrous	enalaprilat (anhydrous) : Enalapril in which the ethyl ester group has been hydrolysed to the corresponding carboxylic acid. Enalaprilat is an angiotensin-converting enzyme (ACE) inhibitor and is used (often in the form of its prodrug, enalapril) in the treatment of hypertension and heart failure, for reduction of proteinuria and renal disease in patients with nephropathies, and for the prevention of stroke, myocardial infarction, and cardiac death in high-risk patients. Unlike enalapril, enalaprilat is not absorbed by mouth but is given by intravenous injection, usually as the dihydrate. enalaprilat dihydrate : The dihydrate form of enalaprilat, an angiotensin-converting enzyme (ACE) inhibitor that is used (often in the form of its prodrug, enalapril) in the treatment of hypertension and heart failure, for reduction of proteinuria and renal disease in patients with nephropathies, and for the prevention of stroke, myocardial infarction, and cardiac death in high-risk patients. Unlike enalapril, enalaprilat is not absorbed by mouth but is administered by intravenous injection. Enalaprilat: The active metabolite of ENALAPRIL and one of the potent, intravenously administered, ANGIOTENSIN-CONVERTING ENZYME INHIBITORS. It is an effective agent for the treatment of essential hypertension and has beneficial hemodynamic effects in heart failure. The drug produces renal vasodilation with an increase in sodium excretion.	dicarboxylic acid; dipeptide	antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor
imidapril	imidapril : A member of the class of imidazolidines that is (4S)-1-methyl-2-oxoimidazolidine-4-carboxylic acid in which the hydrogen of the imidazolidine nitrogen has been substituted by (1S)-1-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}ethyl group. It is the prodrug for imidaprilat, an ACE inhibitor used for the treatment of chronic heart failure. imidapril: structure given in first source	dicarboxylic acid monoester; dipeptide; ethyl ester; imidazolidines; N-acylurea; secondary amino compound	antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; prodrug
imidaprilat	imidaprilat : A member of the class of imidazolidines that is imidapril in which the ethyl ester group has been hydrolysed to the corresponding acid group. It is the active metabolite of imidapril used to treat hypertension. imidaprilat: structure given in first source; active metabolite of imidapril	dicarboxylic acid; dipeptide; imidazolidines; N-acylurea; secondary amino compound	antihypertensive agent; drug metabolite; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor
ceftriaxone		1,2,4-triazines; 1,3-thiazoles; cephalosporin; oxime O-ether	antibacterial drug; drug allergen; EC 3.5.2.6 (beta-lactamase) inhibitor
1,3,5,6-tetrahydroxyxanthone	1,3,5,6-tetrahydroxyxanthone: from roots of Cudrania cochinchinensis
alanylalanine	L-alanyl-L-alanine : A dipeptide consisting of two L-alanine units joined by a peptide linkage.	dipeptide; dipeptide zwitterion	Mycoplasma genitalium metabolite
trandolapril	trandolapril : A heterobicylic compound that is (2S,3aR,7aS)-1-[(2S)-2-aminopropanoyl]octahydro-1H-indole-2-carboxylic acid in which the hydrogen of the amino group is substituted by a (2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl group. It is a angiotensin-converting enzyme inhibitor and a prodrug used for the treatment of hypertension.	dicarboxylic acid monoester; dipeptide; ethyl ester; organic heterobicyclic compound; secondary amino compound; tertiary carboxamide	antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; prodrug
pregabalin	pregabalin : A gamma-amino acid that is gamma-aminobutyric acid (GABA) carrying an isobutyl substitutent at the beta-position (the S-enantiomer). Binds with high affinity to the alpha2-delta site (an auxiliary subunit of voltage-gated calcium channels) in central nervous system tissues. Pregabalin: A gamma-aminobutyric acid (GABA) derivative that functions as a CALCIUM CHANNEL BLOCKER and is used as an ANTICONVULSANT as well as an ANTI-ANXIETY AGENT. It is also used as an ANALGESIC in the treatment of NEUROPATHIC PAIN and FIBROMYALGIA.	gamma-amino acid	anticonvulsant; calcium channel blocker
alvimopan anhydrous	alvimopan: mu opioid receptor antagonist; intended to treat constipation in patients taking opiates for pain	peptide
n(alpha)-phosphorylalanylproline	N(alpha)-phosphorylalanylproline: inhibitor of angiotensin converting enzyme; RN given refers to (L)-isomer
alpha-aspartylalanine	alpha-aspartylalanine: found in pig brain Asp-Ala : A dipeptide formed from L-alpha-aspartyl and L-valine residues.	dipeptide	metabolite
2-tert-butyl-9-fluoro-3,6-dihydro-7h-benz(h)imidazo(4,5-f)isoquinoline-7-one	2-tert-butyl-9-fluoro-1,6-dihydrobenzo[h]imidazo[4,5-f]isoquinolin-7-one : An organic heterotetracyclic compound that is 1,6-dihydrobenzo[h]imidazo[4,5-f]isoquinolin-7-one bearing additional tert-butyl and fluoro substituents at positions 2 and 9 respectively. 2-tert-butyl-9-fluoro-3,6-dihydro-7H-benz(h)imidazo(4,5-f)isoquinoline-7-one: a janus-activated kinase inhibitor	organic heterotetracyclic compound; organofluorine compound	EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor
vx680		N-arylpiperazine
bms 806	BMS 806: prevents entry of HIV into cells by binding HIV envelope protein gp120; no further info available 4/2002
alanyltyrosine	Tyr-Ala : A dipeptide formed from L-tyrosine and L-alanine residues.	dipeptide	metabolite
oroidin	oroidin: from marine sponges of the genus Agelas; structure in first source	pyrroles; secondary carboxamide	metabolite
uk 81,252	sampatrilat: structure in first source
palonosetron	palonosetron : An organic heterotricyclic compound that is an antiemetic used (as its hydrochloride salt) in combination with netupitant (under the trade name Akynzeo) to treat nausea and vomiting in patients undergoing cancer chemotherapy. Palonosetron: Isoquinoline and quinuclidine derivative that acts as a 5-HT3 RECEPTOR antagonist. It is used in the prevention of nausea and vomiting induced by cytotoxic chemotherapy, and for the prevention of post-operative nausea and vomiting.	azabicycloalkane; delta-lactam; organic heterotricyclic compound	antiemetic; serotonergic antagonist
2-((4-pyridyl)methyl)amino-n-(3-(trifluoromethyl)phenyl)benzamide	2-((4-pyridyl)methyl)amino-N-(3-(trifluoromethyl)phenyl)benzamide: an antiangiogenic VEGF receptor kinase inhibitor with antineoplastic activity; structure in first source
GSK3-XIII	GSK3-XIII : A member of the class of aromatic amines that is ammonia with two of the hydrogens replaced by 5-methylpyrazol-3-yl and 2-phenylquinazolin-4-yl groups.	aromatic amine; pyrazoles; quinazolines; secondary amino compound	EC 2.7.11.26 (tau-protein kinase) inhibitor
cyc 116	4-methyl-5-(2-(4-morpholinophenylamino)pyrimidin-4-yl)thiazol-2-amine: an aurora kinase inhibitor; structure in first source
prolylglycine	L-prolylglycine : A dipeptide consisting of glycine having an L-prolyl group attached to its alpha-amino nitrogen. prolylglycine: RN given refers to (L)-isomer	dipeptide; dipeptide zwitterion
lumefantrine	lumefantrine : A member of the class of fluorenes that is 9-(p-chlorobenzylidene)-9H-fluorene which is substitutec by chlorine at positions 2 and 7, and by a 2-(dibutylamino)-1-hydroxyethyl group at position 4. An antimalarial drug used in combination with artemether for the treatment of multi-drug resistant strains of falciparum malaria. Lumefantrine: A fluorene derivative that is used in combination with ARTEMETHER for the treatment of MALARIA (see ARTEMETHER-LUMEFANTRINE DRUG COMBINATION).	fluorenes; monochlorobenzenes; secondary alcohol; tertiary amine	antimalarial
hymenidin	hymenidin: serotonergic receptor antagonist from Okinawan marine sponge Hymeniacidon; structure given in first source
caftaric acid		hydroxycinnamic acid
everolimus		cyclic acetal; cyclic ketone; ether; macrolide lactam; primary alcohol; secondary alcohol	anticoronaviral agent; antineoplastic agent; geroprotector; immunosuppressive agent; mTOR inhibitor
laq824	LAQ824: Histone deacetylase inhibitor
ekb 569	EKB 569: an EGF receptor kinase inhibitor	aminoquinoline; monocarboxylic acid amide; monochlorobenzenes; nitrile	protein kinase inhibitor
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
opc-67683	OPC-67683: an antitubercular agent	piperidines
a 419259
b 43	RK-24466 : A member of the class of pyrrolopyrimidines that is 7H-pyrrolo[2,3-d]pyrimidine substituted by amino, 4-phenoxyphenyl, and cyclopentyl groups at positions 4, 5 and 7, respectively. It is a potent inhibitor of Lck that inhibits Lck (64-509) and LckCD isoforms (IC50 of less than 1 and 2 nM, respectively).	aromatic amine; aromatic ether; cyclopentanes; primary amino compound; pyrrolopyrimidine	EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor; geroprotector
gw2974	GW2974: quinazoline derivative, which is able to block the activation of both the EGFR and erbB2	pyridopyrimidine
6-cyano-4-(n-ethylsulfonyl-n-methylamino)-3-hydroxy-2,2-dimethylchromane, (trans-(+))-isomer
cgp 53353	4,5-bis(4-fluoroanilino)phthalimide: structure in first source	phthalimides
ispinesib		benzamides
gsk5182	GSK5182: an estrogen-related receptor gamma inverse agonist
l 652731
temsirolimus		macrolide lactam
vilazodone	vilazodone : A 1-benzofuran that is 5-(piperazin-1-yl}-1-benzofuran-2-carboxamide having a (5-cyanoindol-3-yl)butyl group attached at position N-4 on the piperazine ring. Used for the treatment of major depressive disorder.	1-benzofurans; indoles; monocarboxylic acid amide; N-alkylpiperazine; N-arylpiperazine; nitrile	antidepressant; serotonergic agonist; serotonin uptake inhibitor
tekturna		fumarate salt	antihypertensive agent
nps2143
pd 184352	2-(2-chloro-4-iodophenylamino)-N-cyclopropylmethoxy-3,4-difluorobenzamide: inhibits MAP kinase kinase; structure in first source	aminobenzoic acid
lu 208075	ambrisentan: an ET(A) receptor antagonist and antihypertensive agent; studied for use in pulmonary arterial hypertension	diarylmethane
belinostat		hydroxamic acid; olefinic compound; sulfonamide	antineoplastic agent; EC 3.5.1.98 (histone deacetylase) inhibitor
ith 4012
on 01910	N-[2-methoxy-5-({[2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine : A glycine derivative that is glycine in which one of the hydrogens of the amino group is substituted by a 2-methoxy-5-({[2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl group. ON 01910: a Plk1 inhibitor with antineoplastic activity; structure in first source rigosertib : An N-[2-methoxy-5-({[2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine in which the double bond has E-configuration. It is a non-ATP-competitive inhibitor of PLK1 with an IC50 of 9 nM and exhibits anti-cancer properties.	N-[2-methoxy-5-({[2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine	antineoplastic agent; apoptosis inducer; EC 2.7.11.21 (polo kinase) inhibitor; microtubule-destabilising agent
4-acetamido-N-(2-amino-5-thiophen-2-ylphenyl)benzamide		benzamides
glutamylalanine	Glu-Ala : A dipeptide formed from L-alpha-glutamyl and L-alanine residues.	dipeptide	metabolite
glutaminyl-glycine	Gln-Gly : A dipeptide formed from L-glutamine and glycine residues.	dipeptide	metabolite
methionylglycine	Met-Gly : A dipeptide formed from L-methionine and glycine residues. methionylglycine: RN given refers to (L)-isomer	dipeptide	metabolite
phenylalanyl-valine	Val-Phe : A dipeptide formed from L-valine and L-phenylalanine residues.	dipeptide	metabolite
alanylglycine		dipeptide; dipeptide zwitterion	metabolite
valyltyrosine	Val-Tyr : A dipeptide formed from L-valine and L-tyrosine residues. valyltyrosine: from sardine muscle hydrolyzate	dipeptide	metabolite
lysylglycine	Lys-Gly : A dipeptide formed from L-lysine and glycine residues. lysylglycine: structure in first source	dipeptide	metabolite
glycylhistidine	Gly-His : A dipeptide composed of glycine and L-histidine joined by a peptide linkage. glycylhistidine: RN given refers to (L)-isomer	dipeptide; dipeptide zwitterion	metabolite
sun
isoleucyl-tyrosine	Ile-Tyr : A dipeptide formed from L-isoleucine and L-tyrosine residues. isoleucyl-tyrosine: a dipeptide with antihypertensive effect	dipeptide	metabolite
a 770041		aromatic amide
azimilide	azimilide: structure given in first source; RN given refers to dihydrochloride	imidazolidine-2,4-dione
fosinopril
dov 216303
jnj 10198409
gw 7604	GW 7604: structure in first source
n-(2-amino-5-fluorobenzyl)-4-(n-(pyridine-3-acrylyl)aminomethyl)benzamide
n-demethylloperamide	desmethyl loperamide : A monocarboxylic acid amide that is the methylamide of 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylbutanoic acid. N-demethylloperamide: loperamide metabolite; structure in first source	monocarboxylic acid amide; monochlorobenzenes; piperidines; tertiary alcohol	drug metabolite
av 412
ym 60828	YM 60828: YM-466 is the mesylate salt
telatinib
y-39983	Y-39983: SNJ-1656 is an ophthalmic solution of Y-39983; ROCK (rho kinase) inhibitor, promotes regeneration of crushed axons of retinal ganglion cells; structure in first source	pyrrolopyridine
ave 0118
cp 547632	3-(4-bromo-2,6-difluorobenzyloxy)-5-(3-(4-pyrrolidin-1-ylbutyl)ureido)isothiazole-4-carboxylic acid amide: inhibits vascular endothelial growth factor receptor-2 tyrosine kinase; structure in first source
bms345541	4(2'-aminoethyl)amino-1,8-dimethylimidazo(1,2-a)quinoxaline: structure in first source	quinoxaline derivative
pd 144418
benzonitrile, 4-(2-(2-((2r)-2-methyl-1-pyrrolidinyl)ethyl)-5-benzofuranyl)-
(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
lenvatinib	lenvatinib : A member of the class of quinolines that is the carboxamide of 4-{3-chloro-4-[(cyclopropylcarbamoyl)amino]phenoxy}-7-methoxyquinoline-6-carboxylic acid. A multi-kinase inhibitor and orphan drug used (as its mesylate salt) for the treatment of various types of thyroid cancer that do not respond to radioiodine.	aromatic amide; aromatic ether; cyclopropanes; monocarboxylic acid amide; monochlorobenzenes; phenylureas; quinolines	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; fibroblast growth factor receptor antagonist; orphan drug; vascular endothelial growth factor receptor antagonist
gw843682x		(trifluoromethyl)benzenes
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
rxp 407	RXP 407: inhibits angiotensin I converting enzyme
a 1899	A 1899: a TASK-1 potassium channel blocker; structure in first source
midostaurin	midostaurin : An organic heterooctacyclic compound that is the N-benzoyl derivative of staurosporine.	benzamides; gamma-lactam; indolocarbazole; organic heterooctacyclic compound	antineoplastic agent; EC 2.7.11.13 (protein kinase C) inhibitor
prolylvaline	Val-Pro : A dipeptide formed from L-valine and L-proline residues.	dipeptide	metabolite
azd9272	AZD9272: an mGluR5 antagonist
l 772405	L 772405: an h5-HT(1D) receptor agonist; structure in first source
px-866	PX-866 : An organic heterotetracyclic compound that is obtained from wortmanin via aminolysis of its furan ring by diallyl amine. PX-866: inhibitor of phosphoinositide-3-kinase signaling with antitumor activity; structure in first source	acetate ester; delta-lactone; organic heterotetracyclic compound; tertiary amino compound	EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor
l-454,560	L-454,560: Phosphodiesterase Inhibitor; structure in first source
cgs 35066	CGS 35066: an endothelin-converting enzyme-1 inhibitor; structure in first source
ripasudil		isoquinolines
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
osi 930	OSI 930: inhibits both receptor tyrosine kinase Kit and kinase insert domain receptor; structure in first source	aromatic amide
k201 compound	K201 compound: structure given in first source
ki 20227
scio-469	SCIO-469: a small-molecule p38 mitogen-activated protein (MAP) kinase inhibitor for potential oral therapy for inflammatory disorders; in phase lib clinical trials for rheumatoid arthritis 4/2004 talmapimod : An indolecarboxamide obtained by formal condensation of the carboxy group of 6-chloro-3-[(dimethylamino)(oxo)acetyl]-1-methylindole-5-carboxylic acid with the secondary amino group of (2S,5R)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine. It is a potent inhibitor of MAPK and exhibits anti-cancer properties.	aromatic amide; aromatic ketone; chloroindole; dicarboxylic acid diamide; indolecarboxamide; monofluorobenzenes; N-acylpiperazine; N-alkylpiperazine	antineoplastic agent; apoptosis inducer; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor
cp 724714	2-methoxy-N-(3-(4-((3-methyl-4-((6-methyl-3-pyridinyl)oxy)phenyl)amino)-6-quinazolinyl)-2-propenyl)acetamide: CP-724714 is the ((2E)-isomer, 1:1.5 succinate); structure in first source	2-methoxy-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-quinazolinyl]prop-2-enyl]acetamide	antineoplastic agent; apoptosis inducer; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; hepatotoxic agent
nicotianamine	(S,S,S)-nicotianamine : The (S,S,S)-stereoisomer of nicotianamine. nicotianamine: an angiotensin I-converting enzyme inhibitor from soy sauce	amino acid zwitterion; nicotianamine	chelator; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; plant metabolite
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
l 365260
hmr 1556	HMR 1556: an I(Ks) channel blocker; structure in first source
10,10-bis((2-fluoro-4-pyridinyl)methyl)-9(10h)-anthracenone	DMP 543: neurotransmitter release enhancer; structure given in first source	anthracenes
hmn-214	(E)-4-(2-(2-(N-acetyl-N-(4-methoxybenzenesulfonyl)amino)stilbazole)) 1-oxide: an antineoplastic agent; structure in first source
ct52923	CT52923: structure in first source
ica 27243	N-(6-Chloropyridin-3-yl)-3,4-difluorobenzamide: a KCNQ2/3 channel activator; structure in first source
mcc-950
tivozanib	N-(2-chloro-4-((6,7-dimethoxy-4-quinolyl)oxy)phenyl)-N'-(5-methyl-3-isoxazolyl)urea: KNR-951 is the HCl, monohydrate salt; an antineoplastic agent; structure in first source	aromatic ether
hki 272		nitrile; quinolines	antineoplastic agent; tyrosine kinase inhibitor
tofacitinib	tofacitinib : A pyrrolopyrimidine that is pyrrolo[2,3-d]pyrimidine substituted at position 4 by an N-methyl,N-(1-cyanoacetyl-4-methylpiperidin-3-yl)amino moiety. Used as its citrate salt to treat moderately to severely active rheumatoid arthritis.	N-acylpiperidine; nitrile; pyrrolopyrimidine; tertiary amino compound	antirheumatic drug; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor
n-(6-chloro-7-methoxy-9h-beta-carbolin-8-yl)-2-methylnicotinamide
n-(4-tert-butylphenyl)-4-(3-chloropyridin-2-yl)tetrahydropyrazine-1(2h)-carboxamide	N-(4-tert-butylphenyl)-4-(3-chloropyridin-2-yl)tetrahydropyrazine-1(2H)-carboxamide: a vanilloid receptor 1 antagonist and analgesic; structure in first source	piperazines; pyridines
cediranib		aromatic ether
l 706000	L 706000: a spirobenzopyran piperidine; structure given in first source
ap23464	AP23464: a potent adenosine 5'-triphosphate (ATP)-based inhibitor of Src and Abl kinases
sb 743921
pitolisant	pitolisant: functions as both inverse agonist and antagonist of histamine H3 receptors; structure in first source	organochlorine compound
incb3344	INCB3344: potent and selective small molecule CCR2 chemokine receptor antagonist
3,4,5,6-tetrahydroxyxanthone
ly2090314	LY-2090314 : A member of the class of diazepinoindoles that is 1,2,3,4-tetrahydro[1,4]diazepino[6,7,1-hi]indole substituted by piperidin-1-ylcarbonyl, 4-(imidazo[1,2-a]pyridin-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl and fluoro groups at position 2, 7 and 9, respectively. It is a potent ATP-competitive inhibitor of glycogen synthase kinase-3 (GSK-3) with IC50 values of 1.5 nM and 0.9 nM for GSK-3alpha and GSK-3beta. The drug is in clinical development for the treatment of advanced/metastatic cancer.	diazepinoindole; imidazopyridine; maleimides; monofluorobenzenes; piperidinecarboxamide; ureas	antineoplastic agent; apoptosis inducer; EC 2.7.11.26 (tau-protein kinase) inhibitor; Wnt signalling activator
cp 945598
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
masitinib		1,3-thiazoles; benzamides; N-alkylpiperazine; pyridines	antineoplastic agent; antirheumatic drug; tyrosine kinase inhibitor
ly-2157299	LY-2157299 : A pyrrolopyrazole that is 5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole which is substituted at positions 2 and 3 by 6-methylpyridin-2-yl and 6-(aminocarbonyl)quinolin-4-yl groups, respectively. A Transforming growth factor-betaRI (TGF-betaRI) kinase inhibitor, it blocks TGF-beta-mediated tumor growth in glioblastoma. LY-2157299: an orally active transforming growth factor beta receptor (TGF-beraR) kinase inhibitor	aromatic amide; methylpyridines; monocarboxylic acid amide; pyrrolopyrazole; quinolines	antineoplastic agent; TGFbeta receptor antagonist
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
azd 6244	AZD 6244: a MEK inhibitor	benzimidazoles; bromobenzenes; hydroxamic acid ester; monochlorobenzenes; organofluorine compound; secondary amino compound	anticoronaviral agent; antineoplastic agent; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor
su 14813	5-((5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl)-N-(2-hydroxy-3-morpholin-4-ylpropyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide: has both antineoplastic and antiangiogenic activities; structure in first source
bibw 2992		aromatic ether; enamide; furans; monochlorobenzenes; organofluorine compound; quinazolines; secondary carboxamide; tertiary amino compound	antineoplastic agent; tyrosine kinase inhibitor
betrixaban	betrixaban : A secondary carboxamide obtained by formal condensation of the carboxy group of 4-(N,N-dimethylcarbamimidoyl)benzoic acid with the amino group of 2-amino-N-(5-chloropyridin-2-yl)-5-methoxybenzamide. A synthetic anticoagulant compound that targets activated factor Xa in the coagulation cascade. betrixaban: a highly potent, selective, and orally efficacious factor Xa inhibitor; structure in first source	benzamides; guanidines; monochloropyridine; monomethoxybenzene; secondary carboxamide	anticoagulant; EC 3.4.21.6 (coagulation factor Xa) inhibitor
binimetinib	binimetinib : A member of the class of benzimidazoles that is 1-methyl-1H-benzimidazole which is substituted at positions 4, 5, and 6 by fluorine, (4-bromo-2-fluorophenyl)nitrilo, and N-(2-hydroxyethoxy)aminocarbonyl groups, respectively. It is a MEK1 and MEK2 inhibitor (IC50= 12 nM). Approved by the FDA for the treatment of patients with unresectable or metastatic melanoma with a BRAF V600E or V600K mutation in combination with encorafenib.	benzimidazoles; bromobenzenes; hydroxamic acid ester; monofluorobenzenes; secondary amino compound	antineoplastic agent; apoptosis inducer; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor
sotrastaurin	sotrastaurin : A member of the class of maleimides that is maleimide which is substituted at position 3 by an indol-3-yl group and at position 4 by a quinazolin-4-yl group, which in turn is substituted at position 2 by a 4-methylpiperazin-1-yl group. It is a potent and selective inhibitor of protein kinase C and has been investigated as an immunosuppresant in renal transplant patients. sotrastaurin: a potent protein kinase C-selective inhibitor; structure in first source	indoles; maleimides; N-alkylpiperazine; N-arylpiperazine; quinazolines	anticoronaviral agent; EC 2.7.11.13 (protein kinase C) inhibitor; immunosuppressive agent
aee 788	AEE 788: structure in first source	6-{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine	angiogenesis inhibitor; antineoplastic agent; apoptosis inducer; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; epidermal growth factor receptor antagonist; trypanocidal drug
saracatinib		aromatic ether; benzodioxoles; diether; N-methylpiperazine; organochlorine compound; oxanes; quinazolines; secondary amino compound	anticoronaviral agent; antineoplastic agent; apoptosis inducer; autophagy inducer; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor; radiosensitizing agent
gsk 369796	N-tert-butylisoquine: an antimalarial; structure in first source
vx 702	VX 702: a p38 MAP kinase inhibitor	phenylpyridine
crenolanib		aminopiperidine; aromatic ether; benzimidazoles; oxetanes; quinolines; tertiary amino compound	angiogenesis inhibitor; antineoplastic agent; apoptosis inducer; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor
tg100-115	3,3'-(2,4-diaminopteridine-6,7-diyl)diphenol: for treatment of ischemia reperfusion injury; structure in first source	pteridines
msdc-0160	MSDC-0160: an mTOT (mitochondrial target of thiazolidinediones) modulator for insulin sensitization; structure in first source	aromatic ether
cj 033466	CJ 033466: structure in first source
cc 401	CC 401: an anthrapyrazolone	pyrazoles; ring assembly
bms 599626
exel-7647	tesevatinib : A member of the class of quinazolines that is quinazoline substituted by (3,4-dichloro-2-fluorophenyl)amino, methoxy, and [(3aR,5r,6aS)-2-methyloctahydrocyclopenta[c]pyrrol-5-yl]methoxy groups at positions 4, 6 and 7, respectively. It is a multi-target tyrosine kinase inhibitor of EGFR, ErbB2, KDR, Flt4 and EphB4 and exhibits anti-cancer properties.
volasertib	BI 6727: a polo-like kinase inhibitor with broad antitumor activity; structure in first source
pha 665752		dichlorobenzene; enamide; indolones; N-acylpyrrolidine; pyrrolecarboxamide; secondary carboxamide; sulfone; tertiary carboxamide	antineoplastic agent; c-Met tyrosine kinase inhibitor
PB28	PB28 : A member of the class of tetralins that is tetralin that is substituted by 3-(4-cyclohexylpiperazin-1-yl)propyl and methoxy groups at positions 1 and 5, respectively. It is a sigma 2 (sigma2) receptor agonist (Ki = 0.68 nM) and exhibits antineoplastic and anti SARS-CoV-2 activities.	aromatic ether; piperazines; tetralins	anticoronaviral agent; antineoplastic agent; apoptosis inducer; sigma-2 receptor agonist
s 3304	S 3304: structure in first source
1-(2,4-difluorophenethyl)-4-(4-fluorophenylsulfonyl)piperidine	1-(2,4-difluorophenethyl)-4-(4-fluorophenylsulfonyl)piperidine: a 5-HT2A receptor antagonist; structure in first source
PDGF receptor tyrosine kinase inhibitor III	PDGF receptor tyrosine kinase inhibitor III : An N-arylpiperazine that is piperazine in which the hydrogen attached to the nitrogen at position 1 is replaced by a (4-phenoxyphenyl)aminocarbonyl group, while the hydrogen attached to the nitrogen at position 4 is replaced by a 6,7-dimethoxyquinazolin-4-yl group. It is an inhibitor of tyrosine kinases FLT3, PDGFR and KIT.	aromatic ether; N-arylpiperazine; N-carbamoylpiperazine; phenylureas; quinazolines; tertiary amino compound	EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor
azd 7762		aromatic amide; thiophenes
cariprazine	cariprazine : An N-alkylpiperazine that is N,N-dimethyl-N'-{trans-4-[2-(piperazin-1-yl)ethyl]cyclohexyl}urea substituted at position 4 on the piperazine ring by a 2,3-dichlorophenyl group. Used (as the hydrochloride salt) for treatment of schizophrenia and bipolar disorder. cariprazine: Structure in first source
regorafenib		(trifluoromethyl)benzenes; aromatic ether; monochlorobenzenes; monofluorobenzenes; phenylureas; pyridinecarboxamide	antineoplastic agent; hepatotoxic agent; tyrosine kinase inhibitor
tetrodotoxin
6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)-4-pyrimidinyl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one		methoxybenzenes; substituted aniline
n-(3-(4-chlorophenyl)-2-(3-cyanophenyl)-1-methylpropyl)-2-methyl-2-((5-(trifluoromethyl)pyridin-2-yl)oxy)propanamide	N-(3-(4-chlorophenyl)-2-(3-cyanophenyl)-1-methylpropyl)-2-methyl-2-((5-(trifluoromethyl)pyridin-2-yl)oxy)propanamide: MK-0364 is the (1S,2S)-isomer; a cannabinoid-1 receptor inverse agonist; structure in first source	stilbenoid
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
mp470		N-arylpiperazine
rgb 286638
np 031112	tideglusib : A member of the class of thiadiazolidines that is 1,2,4-thiadiazolidine-3,5-dione which is substituted by a naphthalen-1-yl group at position 2 and by a benzyl group at position 4. It is a non-ATP competitive inhibitor of glycogen synthase kinase 3beta (GSK3beta) and has neuroprotective effects. Currently under clinical investigation for the treatment of Alzheimer's disease and progressive supranuclear palsy. tideglusib: an NSAID and neuroprotective agent	benzenes; naphthalenes; thiadiazolidine	anti-inflammatory agent; apoptosis inducer; EC 2.7.11.26 (tau-protein kinase) inhibitor; neuroprotective agent
bms-626529
nu 7441	8-dibenzothiophen-4-yl-2-morpholin-4-yl-chromen-4-one: structure in first source	dibenzothiophenes
at 7519	4-(2,6-dichlorobenzamido)-N-(piperidin-4-yl)-pyrazole-3-carboxamide : A member of the class of pryrazoles that is 4-amino-1H-pyrazole-3-carboxylic acid in which the primary amino group has been acylated by a 2,6-dichlorobenzoyl group and in which the carboxylic acid has been converted into a carboxamide by formal condensation with the primary amino group of 4-aminopiperidine.	dichlorobenzene; piperidines; pyrazoles; secondary carboxamide	antineoplastic agent; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor
bms-690514
bi 2536
inno-406		biaryl
nvp-ast487	NVP-AST487: antineoplastic; a RET kinase inhibitor that blocks growth and calcitonin gene expression through distinct mechanisms in medullary thyroid cancer cells
adl 5859
kw 2449	KW 2449: has both multikinase inhibitory activity and antineoplastic activity; structure in first source
naluzotan	naluzotan: an antidepressant and anti-anxiety agent; structure in first source
basimglurant
danusertib		piperazines
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
rpr260243	RPR260243: small molecule activator of the human ether-a-go-go-related gene (HERG) cardiac K+ channel; structure in first source
nvp-aew541
abt 869		aromatic amine; indazoles; phenylureas	angiogenesis inhibitor; antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor
azd 8931	sapitinib : A member of the class of quinazolines that is 4-amino-7-methoxyquinazoline in which the amino group has been substituted by a 3-chloro-2-fluorophenyl group and in which position 6 of the quinoline ring has been substituted by a {1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl}oxy group. Sapitinib is a dual tyrosine kinase inhibitor (TKI) of epithelial growth factor receptors (EGFR) HER2 and HER3.	aromatic ether; monochlorobenzenes; monofluorobenzenes; piperidines; quinazolines; secondary amino compound; tertiary amino compound	EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; epidermal growth factor receptor antagonist
arq 197		indoles
azd 1152	AZD-1152 : A member of the of quinazolines that is 4-aminoquinazolin-7-ol in which the amino group at position 4 has been substituted by a 5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl group, while the hydroxy group at position 7 has been converted into the corresponding 3-[ethyl(2-hydroxyethyl)aminopropyl ether.	anilide; monoalkyl phosphate; monofluorobenzenes; pyrazoles; quinazolines; secondary amino compound; secondary carboxamide; tertiary amino compound	antineoplastic agent; Aurora kinase inhibitor; prodrug
pf 00299804	dacomitinib : A member of the class of quinazolines that is 7-methoxyquinazoline-4,6-diamine in which the amino group at position 4 is substituted by a 3-chloro-4-fluorophenyl group and the amino group at position 6 is substituted by an (E)-4-(piperidin-1-yl)but-2-enoyl group. dacomitinib: a pan-ERBB inhibitor	enamide; monochlorobenzenes; monofluorobenzenes; piperidines; quinazolines; secondary amino compound; secondary carboxamide; tertiary amino compound	antineoplastic agent; epidermal growth factor receptor antagonist
gosogliptin		amino acid amide
azd2932	AZD2932: structure in first source
ridaforolimus		macrolide lactam
dorsomorphin	dorsomorphin : A pyrazolopyrimidine that is pyrazolo[1,5-a]pyrimidine which is substituted at positions 3 and 6 by pyridin-4-yl and p-[2-(piperidin-1-yl)ethoxy]phenyl groups, respectively. It is a potent, selective, reversible, and ATP-competitive inhibitor of AMPK (AMP-activated protein kinase, EC 2.7.11.31) and a selective inhibitor of bone morphogenetic protein (BMP) signaling. dorsomorphin: an AMPK inhibitor	aromatic ether; piperidines; pyrazolopyrimidine; pyridines	bone morphogenetic protein receptor antagonist; EC 2.7.11.31 {[hydroxymethylglutaryl-CoA reductase (NADPH)] kinase} inhibitor
ch 4987655
6-(5-((cyclopropylamino)carbonyl)-3-fluoro-2-methylphenyl)-n-(2,2-dimethylprpyl)-3-pyridinecarboxamide		phenylpyridine
anacetrapib
carfilzomib		epoxide; morpholines; tetrapeptide	antineoplastic agent; proteasome inhibitor
e 2012
mk-0893
cc-930
gw 2580	5-(3-methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine: a cFMS kinase inhibitor; structure in first source
tak 285	N-(2-(4-((3-chloro-4-(3-(trifluoromethyl)phenoxy)phenyl)amino)-5H-pyrrolo(3,2-d)pyrimidin-5-yl)ethyl)-3-hydroxy-3-methylbutanamide: also inhibits HER2; structure in first source
idelalisib	idelalisib : A member of the class of quinazolines that is 5-fluoro-3-phenylquinazolin-4-one in which the hydrogen at position 2 is replaced by a (1S)-1-(3H-purin-6-ylamino)propyl group. used for for the treatment of refractory indolent non-Hodgkin's lymphoma and relapsed chronic lymphocytic leukemia. idelalisib: an antineoplastic agent and p110delta inhibitor; structure in first source	aromatic amine; organofluorine compound; purines; quinazolines; secondary amino compound	antineoplastic agent; apoptosis inducer; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor
crizotinib	crizotinib : A 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)pyrazol-4-yl]pyridin-2-amine that has R configuration at the chiral centre. The active enantiomer, it acts as a kinase inhibitor and is used for the treatment of patients with locally advanced or metastatic non-small cell lung cancer (NSCLC) Crizotinib: A piperidine and aminopyridine derivative that acts as an inhibitor of RECEPTOR PROTEIN-TYROSINE KINASES, including ANAPLASTIC LYMPHOMA KINASE (ALK) and HEPATOCYTE GROWTH FACTOR RECEPTOR (HGFR; c-Met). It is used in the treatment of NON-SMALL CELL LUNG CANCER.	3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)pyrazol-4-yl]pyridin-2-amine	antineoplastic agent; biomarker; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor
4-[2-(2-chloro-4-fluoroanilino)-5-methyl-4-pyrimidinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide	Vx-11e: ERK1-2 inhibitor	aromatic amide; heteroarene
osi 906		cyclobutanes; quinolines
ro 4956371	2-chloro-4-((2,5-dimethyl-1-(4-(trifluoromethoxy)phenyl)-1H-imidazol-4-yl)ethynyl)pyridine: a metabotropic glutamate receptor 5 antagonist; structure in first source
chir-265		aromatic ether
motesanib		pyridinecarboxamide
fostamatinib	fostamatinib: a spleen tyrosine kinase (Syk) inhibitor, metabolized to R406
jnj 28312141
4-(3-cyclohexyl-5-(4-fluoro-phenyl)-3h-imidazol-4-yl)pyrimidin-2-ylamine	PF-670462 free base : A member of the class of imidazoles that is 1H-imidazole which is substituted at positions 1, 4, and 5 by cyclohexyl, p-fluorophenyl, and 2-aminopyrimidin-4-yl groups, respectively. It is a selective inhibitor of the delta- and epsilon-isoforms of casein kinase 1 (CK1delta and CK1epsilon).	aminopyrimidine; imidazoles; monofluorobenzenes	EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor
mk-0249	MK-0249: a histamine-3 receptor inverse agonist; structure in first source
trametinib		acetamides; aromatic amine; cyclopropanes; organofluorine compound; organoiodine compound; pyridopyrimidine; ring assembly	anticoronaviral agent; antineoplastic agent; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor; geroprotector
mln8054		benzazepine
pf-562,271		indoles
GDC-0879		indanes; ketoxime; primary alcohol; pyrazoles; pyridines	antineoplastic agent; B-Raf inhibitor
N-(2,4-dimethoxyphenyl)-N-[2-[4-(4-methyl-1-piperazinyl)anilino]-4-pyrimidinyl]carbamic acid (2,6-dimethylphenyl) ester		piperazines
jnj-26483327	JNJ-26483327: an orally active macrocyclic tyrosine kinase inhibitor for treatment of patients with advanced solid tumours; in Phase I trial, 9/2010
ly2603618		ureas
ku-0060648		dibenzothiophenes
sar 1118	lifitegrast : An N-acyl-L-alpha-amino acid obtained by formal condensation of the carboxy group of N-[2-(1-benzofuran-6-carbonyl)]-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid with the amino group of 3-(methanesulfonyl)-L-phenylalanine. Used for treatment of keratoconjunctivitis sicca (dry eye syndrome). lifitegrast: An LFA-1 (LYMPHOCYTE FUNCTION-ASSOCIATED ANTIGEN-1) antagonist that is used in the treatment of DRY EYE SYNDROMES.	1-benzofurans; isoquinolines; L-phenylalanine derivative; N-acyl-L-alpha-amino acid; sulfone	anti-inflammatory drug; lymphocyte function-associated antigen-1 antagonist
tg100801
dactolisib	dactolisib : An imidazoquinoline that is 3-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]quinoline substituted at position 1 by a 4-(1-cyanoisopropyl)phenyl group and at position 8 by a quinolin-3-yl group. A dual PI3K/mTOR inhibitor used in cancer treatment. dactolisib: antineoplastic agent that inhibits both phosphatidylinositol 3-kinase and mTOR	imidazoquinoline; nitrile; quinolines; ring assembly; ureas	antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor; mTOR inhibitor
bgt226	BGT226 : The maleate salt of 8-(6-methoxypyridin-3-yl)-3-methyl-1-[4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-dihydro-2H-imidazo[4,5-c]quinolin-2-one. A dual PI3K/mTOR inhibitor. BGT226 free base : An imidazoquinoline that is 3-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]quinoline substituted at position 1 by a 3-trifluoromethyl-4-(piperazin-1-yl)phenyl group and at position 8 by a 6-methoxypyridin-3-yl group. A dual PI3K/mTOR inhibitor.	aromatic ether; imidazoquinoline; N-arylpiperazine; organofluorine compound; pyridines	antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor; mTOR inhibitor
mgl-3196	resmetirom: a thyroid hormone receptor-beta agonist
gsk 461364	GSK 461364: an antineoplastic agent that inhibits polo-like kinase 1	(trifluoromethyl)benzenes
n-(3-fluorophenyl)-1-((4-(((3s)-3-methyl-1-piperazinyl)methyl)phenyl)acetyl)-4-piperidinamine	N-(3-fluorophenyl)-1-((4-(((3S)-3-methyl-1-piperazinyl)methyl)phenyl)acetyl)-4-piperidinamine: a small molecule motilin receptor agonist; structure in first source	acetamides
azd 1152-hqpa	AZD2811: has antineoplastic activity; structure in first source	anilide; monofluorobenzenes; primary alcohol; pyrazoles; quinazolines; secondary amino compound; secondary carboxamide; tertiary amino compound	antineoplastic agent; Aurora kinase inhibitor
nvp-tae684		piperidines
a 803467	A 803467: an Nav1.8 sodium channel blocker; structure in first source
enmd 2076	ENMD 2076: an antiangiogenic agent with aurora kinase inhibitory and antineoplastic activities
cnv1014802	vixotrigine: a sodium channel blocker
amodiaquine hydrochloride
4-methyl-3-(2-(2-morpholinoethylamino)quinazolin-6-yl)-n-(3-(trifluoromethyl)phenyl)benzamide	4-methyl-3-(2-(2-morpholinoethylamino)quinazolin-6-yl)-N-(3-(trifluoromethyl)phenyl)benzamide: structure in first source
e 7050		aromatic ether
2-amino-8-ethyl-4-methyl-6-(1H-pyrazol-5-yl)-7-pyrido[2,3-d]pyrimidinone		pyrazolopyridine
tak-901
gdc-0973	cobimetinib : A member of the class of N-acylazetidines obtained by selective formal condensation of the carboxy group of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoic acid with the secondary amino group from the azetidine ring of 3-[(2S)-piperidin-2-yl]azetidin-3-ol. An inhibitor of mitogen-activated protein kinase that is used (as its fumarate salt) in combination with vemurafenib for the treatment of patients with unresectable or metastatic melanoma. cobimetinib: has antineoplastic activity; structure in first source	aromatic amine; difluorobenzene; N-acylazetidine; organoiodine compound; piperidines; secondary amino compound; tertiary alcohol	antineoplastic agent; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor
buparlisib	NVP-BKM120: a pan class I PI3 kinase inhibitor with antineoplastic activity; structure in first source	aminopyridine; aminopyrimidine; morpholines; organofluorine compound	antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor
azd 1480
azd8330		pyridinecarboxamide
pha 848125	N,1,4,4-tetramethyl-8-((4-(4-methylpiperazin-1-yl)phenyl)amino)-4,5-dihydro-1H-pyrazolo(4,3-h)quinazoline-3-carboxamide: a cyclin dependent kinase inhibitor
ro5126766	CH5126766 : A member of the class of coumarins that is 4-methyl-7-[(pyrimidin-2-yl)oxy]coumarin carrying an additional [2-[(methylaminosulfonyl)amino]-3-fluoropyridin-4-yl]methyl substituent at position 3. RO5126766: a dual MEK/RAF kinase inhibitor	aryloxypyrimidine; coumarins; organofluorine compound; pyridines; sulfamides	antineoplastic agent; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor
pevonedistat	pevonedistat : A pyrrolopyrimidine that is 7H-pyrrolo[2,3-d]pyrimidine which is substituted by a (1S)-2,3-dihydro-1H-inden-1-ylnitrilo group at position 4 and by a (1S,3S,4S)-3-hydroxy-4-[(sulfamoyloxy)methyl]cyclopentyl group at position 7. It is a potent and selective NEDD8-activating enzyme inhibitor with an IC50 of 4.7 nM, and currently under clinical investigation for the treatment of acute myeloid leukemia (AML) and myelodysplastic syndromes. pevonedistat: a potent and selective inhibitor of NAE (NEDD8-activating enzyme)	cyclopentanols; indanes; pyrrolopyrimidine; secondary amino compound; sulfamidate	antineoplastic agent; apoptosis inducer
fedratinib	fedratinib: a selective small-molecule inhibitor of JAK2	sulfonamide
gsk690693		1,2,5-oxadiazole; acetylenic compound; aromatic amine; aromatic ether; imidazopyridine; piperidines; primary amino compound; tertiary alcohol	antineoplastic agent; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor
ku 0063794	Ku 0063794: an mTOR inhibitor; structure in first source	benzyl alcohols; monomethoxybenzene; morpholines; pyridopyrimidine; tertiary amino compound	antineoplastic agent; mTOR inhibitor
14-methyl-20-oxa-5,7,14,26-tetraazatetracyclo(19.3.1.1(2,6).1(8,12))heptacosa-1(25),2(26),3,5,8(27),9,11,16,21,23-decaene	14-methyl-20-oxa-5,7,14,26-tetraazatetracyclo(19.3.1.1(2,6).1(8,12))heptacosa-1(25),2(26),3,5,8(27),9,11,16,21,23-decaene: has antineoplastic activity; also inhibits Fms-like tyrosine kinase-3; structure in first source
nvp-bhg712		benzamides
azd5438		sulfonamide
gsk 1004723	GSK 1004723: structure in first source
pf 04217903		quinolines
gdc 0941	pictrelisib : A sulfonamide composed of indazole, morpholine, and methylsulfonyl-substituted piperazine rings bound to a thienopyrimidine ring.	indazoles; morpholines; piperazines; sulfonamide; thienopyrimidine	EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor
zetekitoxin ab	zetekitoxin AB: a sodium channel blocker; isolated from the frog Atelopus zeteki; structure in first source
[[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-phenylphosphoryl]benzene		monoterpenoid
icotinib
ph 797804	PH 797804 : A member of the class of benzamides obtained by formal condensation of the carboxy group of 3-{3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopyridin-1-yl}-4-methylbenzoic acid with the amino group of methylamine. PH 797804: an NSAID; structure in first source	aromatic ether; benzamides; organobromine compound; organofluorine compound; pyridone	anti-inflammatory agent; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor
lu aa33810
yil 781	YIL 781: an appetite suppressant and weight loss promoter; structure in first source
kx-01
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
tegobuvir	tegobuvir: a non-structural protein 5B polymerase inhibitor
kys 05090
srt1720
plx 4720	PLX 4720: a B-Raf(V600E) kinase inhibitor; structure in first source	aromatic ketone; difluorobenzene; organochlorine compound; pyrrolopyridine; sulfonamide	antineoplastic agent; B-Raf inhibitor
pf-3893787	PF-3893787: structure in first source
mk 5108		aromatic ether
cx 4945
cudc 101	7-(4-(3-ethynylphenylamino)-7-methoxyquinazolin-6-yloxy)-N-hydroxyheptanamide: a histone deacetylase inhibitor; structure in first source
amg 458	1-(2-hydroxy-2-methylpropyl)-N-(5-(7-methoxyquinolin-4-yloxy)pyridin-2-yl)-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide: a c-met inhibitor; structure in first source
arry-614	pexmetinib: inhibits both p38 mitogen-activated protein kinase and Tie2 protein
tak 593	TAK 593: structure in first source
mln 8237	MLN 8237: an aurora kinase A inhibitor	benzazepine
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
sgx 523		aryl sulfide; biaryl; pyrazoles; quinolines; triazolopyridazine	c-Met tyrosine kinase inhibitor; nephrotoxic agent
bms 754807	BMS 754807: an IGR-1R kinase inhibitor; structure in first source	pyrazoles; pyridines; pyrrolidines; pyrrolotriazine	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor
bms 777607	N-(4-(2-amino-3-chloropyridin-4-yloxy)-3-fluorophenyl)-4-ethoxy-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide: a Met kinase inhibitor; structure in first source	aromatic amide
valbenazine	valbenazine: inhibits vesicular monoamine transporter 2 (VMAT2); used to treat tardive dyskinesia; structure in first source
sgi 1776	SGI 1776: a Pim kinase inhibitor; structure in first source	imidazoles
pci 32765	ibrutinib : A member of the class of acrylamides that is (3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine in which the piperidine nitrogen is replaced by an acryloyl group. A selective and covalent inhibitor of the enzyme Bruton's tyrosine kinase, it is used for treatment of B-cell malignancies. ibrutinib: a Btk protein inhibitor	acrylamides; aromatic amine; aromatic ether; N-acylpiperidine; pyrazolopyrimidine; tertiary carboxamide	antineoplastic agent; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor
ponatinib		(trifluoromethyl)benzenes; acetylenic compound; benzamides; imidazopyridazine; N-methylpiperazine	antineoplastic agent; tyrosine kinase inhibitor
amg 900	N-(4-((3-(2-amino-4-pyrimidinyl)-2-pyridinyl)oxy)phenyl)-4-(4-methyl-2-thienyl)-1-phthalazinamine: a pan-aurora kinase inhibitor; structure in first source
mk-1775	adavosertib: a Wee1 kinase inhibitor; structure in first source	piperazines
AMG-208		aromatic ether; quinolines; triazolopyridazine	antineoplastic agent; c-Met tyrosine kinase inhibitor
quizartinib		benzoimidazothiazole; isoxazoles; morpholines; phenylureas	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; necroptosis inhibitor
PP121		aromatic amine; cyclopentanes; pyrazolopyrimidine; pyrrolopyridine	antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor; tyrosine kinase inhibitor
at13148
2-(1-(2-allylphenoxy)ethyl)-4,5-dihydro-1h-imidazole	2-(1-(2-allylphenoxy)ethyl)-4,5-dihydro-1H-imidazole: an alpha2C agonist and alpha2A antagonist; structure in first source
tak 733
mk 2206	MK 2206: a protein kinase inhibitor and antineoplastic agent	organic heterotricyclic compound	EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor
sns 314	SNS 314: an aurora kinase inhibitor; structure in first source	ureas
lucitanib	E-3810 : A hydrochloride salt obtained by reaction of 6-({7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl}oxy)-N-methyl-1-naphthamide with one equivalent of hydrochloric acid. E-3810 is a dual VEGFR and FGFR inhibitor E-3810 free base : A naphthalenecarboxamide obtained from formal condensation of the carboxy group of aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl}oxy)-1-naphthoic acid with methylamine. E-3810: a multi-kinase inhibitor with antineoplastic activity; structure in first source	aromatic ether; cyclopropanes; naphthalenecarboxamide; primary amino compound; quinolines	antineoplastic agent; fibroblast growth factor receptor antagonist; vascular endothelial growth factor receptor antagonist
pf-04691502
n-(cyanomethyl)-4-(2-((4-(4-morpholinyl)phenyl)amino)-4-pyrimidinyl)benzamide	momelotinib : A benzamide obtained by formal condensation of the carboxy group of 4-{2-[4-(morpholin-4-yl)anilino]pyrimidin-4-yl}benzoic acid with the primary amino group of aminoacetonitrile. It is an ATP-competitive JAK1/JAK2 inhibitor with IC50 of 11 nM and 18 nM, respectively. Used for the treatment of patients with intermediate- or high-risk myelofibrosis. N-(cyanomethyl)-4-(2-((4-(4-morpholinyl)phenyl)amino)-4-pyrimidinyl)benzamide: a Janus kinase 1 and Janus kinase 2 inhibitor; structure in first source	aminopyrimidine; benzamides; morpholines; nitrile; secondary amino compound; tertiary amino compound	anti-anaemic agent; antineoplastic agent; apoptosis inducer; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor
dcc-2036	rebastinib: an inhibitor of Tie2 tyrosine kinase receptor and antineoplastic agent	organofluorine compound; phenylureas; pyrazoles; pyridinecarboxamide; quinolines	tyrosine kinase inhibitor
cep 26401		pyridazines; ring assembly
pf 3246799
cabozantinib	cabozantinib : A dicarboxylic acid diamide that is N-phenyl-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide in which the hydrogen at position 4 on the phenyl ring is substituted by a (6,7-dimethoxyquinolin-4-yl)oxy group. A multi-tyrosine kinase inhibitor, used (as its malate salt) for the treatment of progressive, metastatic, medullary thyroid cancer. cabozantinib: a multikinase inhibitor	aromatic ether; dicarboxylic acid diamide; organofluorine compound; quinolines	antineoplastic agent; tyrosine kinase inhibitor
defactinib
ly2584702
incb-018424		nitrile; pyrazoles; pyrrolopyrimidine	antineoplastic agent; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor
poziotinib	HM781-36B: antitumor irreversible Pan-HER inhibitor for treatment of gastric cancer	acrylamides; aromatic ether; dichlorobenzene; diether; monofluorobenzenes; N-acylpiperidine; quinazolines; secondary amino compound; substituted aniline	antineoplastic agent; apoptosis inducer; epidermal growth factor receptor antagonist
asp3026	ASP-3026 : A member of the class of diamino-1,3,5-triazines that is 1,3,5-triazine-2,4-diamine in which the amino groups at positions 2 and 4 are respectively carrying 2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl and 2-(propan-2-ylsulfonyl)phenyl substituents. It is a potent inhibitor of anaplastic lymphoma kinase (ALK), Ack and ROS1 activity (IC50 values are 3.5, 5.8 and 8.9 nM respectively) and exhibits anti-cancer properties. ASP3026: an anaplastic lymphoma receptor tyrosine kinase inhibitor; structure in first source	aromatic amine; diamino-1,3,5-triazine; monomethoxybenzene; N-methylpiperazine; piperidines; secondary amino compound; sulfone	antimalarial; antineoplastic agent; apoptosis inducer; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; EC 6.1.1.6 (lysine--tRNA ligase) inhibitor
entrectinib	entrectinib : A member of the class of indazoles that is 1H-indazole substituted by [4-(4-methylpiperazin-1-yl)-2-(tetrahydro-2H-pyran-4-ylamino)benzoyl]amino and 3,5-difluorobenzyl groups at positions 3 and 5, respectively. It is a potent inhibitor of TRKA, TRKB, TRKC, ROS1, and ALK (IC50 values of 0.1 to 1.7 nM), and used for the treatment of NTRK, ROS1 and ALK gene fusion-positive solid tumours. entrectinib: inhibits TRK, ROS1, and ALK receptor tyrosine kinases; structure in first source	benzamides; difluorobenzene; indazoles; N-methylpiperazine; oxanes; secondary amino compound; secondary carboxamide	antibacterial agent; antineoplastic agent; apoptosis inducer; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor
pexidartinib	pexidartinib : A pyrrolopyridine that is 5-chloro-1H-pyrrolo[2,3-b]pyridine which is substituted by a [6-({[6-(trifluoromethyl)pyridin-3-yl]methyl}amino)pyridin-3-yl]methyl group at position 3. It is a potent multi-targeted receptor tyrosine kinase inhibitor of CSF-1R, KIT, and FLT3 (IC50 of 20 nM, 10 nM and 160 nM, respectively). Approved by the FDA for the treatment of adult patients with symptomatic tenosynovial giant cell tumor (TGCT). pexidartinib: inhibits both CSF1R and c-kit receptor tyrosine kinase; structure in first source	aminopyridine; organochlorine compound; organofluorine compound; pyrrolopyridine; secondary amino compound	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor
cct 137690
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
TAK-580	MLN 2480: brain-penetrant RAF dimer antagonist TAK-580 : A 1,3-thiazolecarboxamide that is 2-[(1R)-1-aminoethyl]-1,3-thiazole-5-carboxylic acid in which the carboxy group undergoes formal condensation with the amino group of 5-chloro-4-(trifluoromethyl)pyridin-2-amine and in which the amino group undergoes formal condensation with the carboxy group of 6-amino-5-chloropyrimidine-4-carboxylic acid. It is a pan-RAF kinase inhibitor which is currently in clinical development for the treatment of radiographically recurrent or progressive low-grade glioma in children and young adults.	1,3-thiazolecarboxamide; aminopyrimidine; chloropyridine; organofluorine compound; pyrimidinecarboxamide; secondary carboxamide	antineoplastic agent; apoptosis inducer; B-Raf inhibitor
gsk 2126458	omipalisib : A member of the class of quinolines that is quinoline which is substituted by pyridazin-4-yl and 5-[(2,4-difluorobenzene-1-sulfonyl)amino]-6-methoxypyridin-3-yl groups at positions 4 and 6, respectively. It is a highly potent inhibitor of PI3K and mTOR developed by GlaxoSmithKline and was previously in human phase 1 clinical trials for the treatment of idiopathic pulmonary fibrosis and solid tumors. omipalisib: inhibitor of mTOR protein	aromatic ether; difluorobenzene; pyridazines; pyridines; quinolines; sulfonamide	anticoronaviral agent; antineoplastic agent; autophagy inducer; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor; mTOR inhibitor; radiosensitizing agent
emd1214063	tepotinib: MET inhibitor
gsk 1838705a		organonitrogen compound; organooxygen compound
pf 3758309	PF 3758309: a PAK4 p21-activated kinase inhibitor; structure in first source	organic heterobicyclic compound; organonitrogen heterocyclic compound; organosulfur heterocyclic compound
gdc 0980
azd2014	vistusertib: potent and selective dual mTORC1 and mTORC2 inhibitor; structure in first source
(5-(2,4-bis((3s)-3-methylmorpholin-4-yl)pyrido(2,3-d)pyrimidin-7-yl)-2-methoxyphenyl)methanol	(5-(2,4-bis((3S)-3-methylmorpholin-4-yl)pyrido(2,3-d)pyrimidin-7-yl)-2-methoxyphenyl)methanol: a potent, selective, and orally bioavailable ATP-competitive mammalian target of rapamycin kinase inhibitor with in vitro and in vivo antitumor activity; structure in first source	benzyl alcohols; morpholines; pyridopyrimidine; tertiary amino compound	antineoplastic agent; apoptosis inducer; mTOR inhibitor
pf 8380
plx4032		aromatic ketone; difluorobenzene; monochlorobenzenes; pyrrolopyridine; sulfonamide	antineoplastic agent; B-Raf inhibitor
azd7687	AZD7687: structure in first source
gsk 1363089	GSK 1363089: a multikinase inhibitor that acts on Met, RON, Axl, and VEGFR; structure in first source	aromatic ether
arry-334543	ARRY-334543: an antagonist of ATP-binding cassette subfamily G member 2 (ABCG2); structure in first source
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
kin-193		pyridopyrimidine
mk 2461
8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[1-(1-ethyl-4-piperidinyl)-4-triazolyl]methylamino]-3-quinolinecarbonitrile		aminoquinoline
bay 869766
as 703026		pyridinecarboxamide
ddd 85646	DDD 85646: a trypanocidal agent for treating African sleeping sickness; structure in first source
sar 020106	SAR 020106: a CHK1 inhibitor; structure in first source
baricitinib		azetidines; nitrile; pyrazoles; pyrrolopyrimidine; sulfonamide	anti-inflammatory agent; antirheumatic drug; antiviral agent; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor; immunosuppressive agent
4-[6-[4-(methoxycarbonylamino)phenyl]-4-(4-morpholinyl)-1-pyrazolo[3,4-d]pyrimidinyl]-1-piperidinecarboxylic acid methyl ester	WYE-354: an mTOR inhibitor; structure in first source	carbamate ester
e-52862
grassystatin a	grassystatin A: isolated from a cyanobacterium, identified as Lyngbya cf.; structure in first source
cort 108297	CORT 108297: a fused-ring azadecalin
p505-15
dabrafenib		1,3-thiazoles; aminopyrimidine; organofluorine compound; sulfonamide	anticoronaviral agent; antineoplastic agent; B-Raf inhibitor
nitd 609	NITD 609: an antimalarial and coccidiostat; structure in first source
pki 587	gedatolisib: inhibits both phosphatidylinositol 3-kinase and mTOR; structure in first source
ulixacaltamide	Z944: a T-type calcium channel antagonist	benzamides; monochlorobenzenes; monofluorobenzenes; piperidines; secondary carboxamide	non-narcotic analgesic; T-type calcium channel blocker
bi 653048 bs h3po4	BI 653048 BS H3PO4: structure in first source
2-((r-5-chloro-4-methoxymethylindan-1-yl)-1h-imidazole)
pf-04455242	2-methyl-N-((2'-(pyrrolidin-1-ylsulfonyl)biphenyl-4-yl)methyl)propan-1-amine: has antidepressant activity; structure in first source
n-(3-fluoro-4-((1-methyl-6-(1h-pyrazol-4-yl)-1h-indazol-5 yl)oxy)phenyl)-1-(4-fluorophenyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide	merestinib: in phase I clinical trials (2013); structure in first source
n6022	N6022: inhibits S-nitrosoglutathione reductase; structure in first source
ribociclib	ribociclib: inhibits both CDK4 and CDK6
mk-8033	1-(3-(1-methyl-1H-pyrazol-4-yl)-5-oxo-5H-benzo(4,5)cyclohepta(1,2-b)pyridin-7-yl)-N-(pyridin-2-ylmethyl)methanesulfonamide: inhibits both Ron and c-Met kinases; structure in first source
mk-7246
pha 793887		piperidinecarboxamide
azd3839	AZD3839: a BACE1 inhibitor; structure in first source
abt-348	ilorasertib: an antineoplastic agent and protein kinase inhibitor; structure in first source
mk-3102		pyrrolopyrazole
tak-632	TAK-632 : A member of the class of benzothiazoles that is 1,3-benzothiazole substituted by (cyclopropanecarbonyl)amino, 4-fluoro-3-{2-[3-(trifluoromethyl)phenyl]acetamido}phenoxy, and cyano groups at positions 2, 6 and 7, respectively. It is a potent pan-RAF inhibitor with IC50 of 1.4, 2.4 and 8.3 nM for CRAF, BRAF(V600E), BRAF(WT), respectively.	(trifluoromethyl)benzenes; aromatic ether; benzothiazoles; cyclopropylcarboxamide; monofluorobenzenes; nitrile; secondary carboxamide	antineoplastic agent; apoptosis inducer; B-Raf inhibitor; EC 2.7.11.26 (tau-protein kinase) inhibitor; necroptosis inhibitor
sb 1518
abemaciclib
mk-8776
(3R)-4-[2-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)-4-pyrimidinyl]-3-methylmorpholine		indoles
gsk299423	GSK299423: structure in first source
afuresertib		amphetamines
gsk143	GSK143: a Syk kinase inhibitor; structure in first source
gsk 1070916	GSK 1070916: an antineoplastic agent with aurora B/C kinase inhibitory activity	pyrazoles; ring assembly
azd3514	AZD3514: in Phase I clinical trial in patients with castrate-resistant prostate cancer (2/2013); structure in first source
rn486	RN486: a selective Bruton's tyrosine kinase inhibitor
jnj38877605		quinolines
dinaciclib		pyrazolopyrimidine
AZD1979	AZD1979 : A carboxamide resulting from the formal condensation of the carboxy group of 5-(p-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylic acid with the amino group of 3-phenoxyazetidine and in which the phenoxy group has been substituted at the para- position by a 2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl group. It is a melanin concentrating hormone receptor 1 (MCHr1) antagonist. AZD1979: an antagonist of melanin concentrating hormone receptor 1; structure in first source	aromatic ether; azaspiro compound; carboxamide; N-acylazetidine; oxadiazole; oxaspiro compound; oxetanes	melanin-concentrating hormone receptor antagonist
gilteritinib	gilteritinib : A member of the class of pyrazines that is pyrazine-2-carboxamide which is substituted by {3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}nitrilo, (oxan-4-yl)nitrilo and ethyl groups at positions 3,5 and 6, respectively. It is a potent inhibitor of FLT3 and AXL tyrosine kinase receptors (IC50 = 0.29 nM and 0.73 nM, respectively). Approved by the FDA for the treatment of acute myeloid leukemia in patients who have a FLT3 gene mutation. gilteritinib: an FLT3/AXL protein tyrosine kinase inhibitor	aromatic amine; monomethoxybenzene; N-methylpiperazine; oxanes; piperidines; primary carboxamide; pyrazines; secondary amino compound	antineoplastic agent; apoptosis inducer; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor
alectinib		aromatic ketone; morpholines; nitrile; organic heterotetracyclic compound; piperidines	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor
glpg0634
kaf156	ganaplacide: antimalarial
mk 5046
encorafenib	encorafenib: a BRAF inhibitor
bms-911543	N,N-dicyclopropyl-4-((1,5-dimethyl-1H-pyrazol-3-yl)amino)-6-ethyl-1-methyl-1,6-dihydroimidazo(4,5-d)pyrrolo(2,3b)pyridine-7-carboxamide: has antineoplastic activity; structure in first source
gsk2141795	GSK2141795: an Akt inhibitor with antineoplastic activity; structure in first source
azd8186
n-dodecyl-l-lysine amide
(r)-n-(4-(4-methoxyphenyl)thiazol-2-yl)-1-tosylpiperidine-2-carboxamide	(R)-N-(4-(4-methoxyphenyl)thiazol-2-yl)-1-tosylpiperidine-2-carboxamide: structure in first source
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
cudc-907
raltegravir		1,2,4-oxadiazole; dicarboxylic acid amide; hydroxypyrimidine; monofluorobenzenes; pyrimidone; secondary carboxamide	antiviral drug; HIV-1 integrase inhibitor
novobiocin	novobiocin : A coumarin-derived antibiotic obtained from Streptomyces niveus. Novobiocin: An antibiotic compound derived from Streptomyces niveus. It has a chemical structure similar to coumarin. Novobiocin binds to DNA gyrase, and blocks adenosine triphosphatase (ATPase) activity. (From Reynolds, Martindale The Extra Pharmacopoeia, 30th ed, p189)	carbamate ester; ether; hexoside; hydroxycoumarin; monocarboxylic acid amide; monosaccharide derivative; phenols	antibacterial agent; antimicrobial agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; Escherichia coli metabolite; hepatoprotective agent
urmc-099	URMC-099: inhibits mixed lineage kinase 3
ew-7197	vactosertib: a TGF-beta type I receptor kinase inhibitor with antifibrotic and antineoplastic activities; structure in first source
byl719		proline derivative
cep-32496	agerafenib: inhibitor of RAF family kinases; structure in first source
mk-8825
saxitoxin	saxitoxin : An alkaloid isolated from the marine dinoflagellates and cyanobacteria that causes paralytic shellfish poisoning. Saxitoxin: A compound that contains a reduced purine ring system but is not biosynthetically related to the purine alkaloids. It is a poison found in certain edible mollusks at certain times; elaborated by GONYAULAX and consumed by mollusks, fishes, etc. without ill effects. It is neurotoxic and causes RESPIRATORY PARALYSIS and other effects in MAMMALS, known as paralytic SHELLFISH poisoning.	alkaloid; carbamate ester; guanidines; ketone hydrate; paralytic shellfish toxin; pyrrolopurine	cyanotoxin; marine metabolite; neurotoxin; sodium channel blocker; toxin
cep-28122	CEP-28122: inhibits anaplastic lymphoma kinase; structure in first source
pbtz169	macozinone: an antitubercular agent; structure in first source
rociletinib	rociletinib: inhibits epidermal growth factor receptor tyrosine kinase activity; structure in first source
ceritinib	ceritinib : A member of the class of aminopyrimidines that is 2,6-diamino-5-chloropyrimidine in which the amino groups at positions 2 and 6 are respectively carrying 2-methoxy-4-(piperidin-4-yl)-5-methylphenyl and 2-(isopropylsulfonyl)phenyl substituents. Used for the treatment of ALK-positive metastatic non-small cell lung cancer. ceritinib: an anaplastic lymphoma kinase inhibitor	aminopyrimidine; aromatic ether; organochlorine compound; piperidines; secondary amino compound; sulfone	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor
gs-458967	6-(4-(trifluoromethoxy)phenyl)-3-(trifluoromethyl)(1,2,4)triazolo(4,3-a)pyridine: an anti-arrhythmia agent that inhibits late sodium current; structure in first source
cc-223
cc-115	1-ethyl-7-(2-methyl-6-(1H-1,2,4-triazol-3-yl)pyridin-3-yl)-3,4-dihydropyrazino(2,3-b)pyrazin-2(1H)-one: an mTOR kinase inhibitor; structure in first source
azd1208
doravirine
vx-509
vx-970	berzosertib: an ATR kinase inhibitor	sulfonamide
trv130
debio 1347	CH5183284: a fibroblast growth factor receptor antagonist; structure in first source
pf-543	PF-543: Sphingosine Kinase 1 Selective Inhibitor; structure in first source	sulfonamide
volitinib
ajmaline
osimertinib	osimertinib : A member of the class of aminopyrimidines that is 4-(1-methylindol-3-yl)pyrimidin-2-amine in which one of the amino hydrogens is replaced by a 2-methoxy-4-[2-(dimethylamino)ethyl](methyl)amino-5-acrylamidophenyl group. Used (as the mesylate salt) for treatment of EGFR T790M mutation positive non-small cell lung cancer. osimertinib: an EGFR tyrosine kinase inhibitor	acrylamides; aminopyrimidine; biaryl; indoles; monomethoxybenzene; secondary amino compound; secondary carboxamide; substituted aniline; tertiary amino compound	antineoplastic agent; epidermal growth factor receptor antagonist
ly3009120	LY3009120 : A member of the class of pyridopyrimidines that is pyrido[2,3-d]pyrimidine substituted by methylamino, 5-{[(3,3-dimethylbutyl)carbamoyl]amino}-4-fluoro-2-methylphenyl, and methyl groups at positions 2, 6 and 7, respectively. It is a potent pan RAF inhibitor which inhibits BRAF(V600E), BRAF(WT) and CRAF(WT) (IC50 = 5.8, 9.1 and 15 nM, respectively). It also inhibits RAF homo- and heterodimers and exhibits anti-cancer properties. LY3009120: a pan-RAF inhibitor; structure in first source	aminotoluene; aromatic amine; biaryl; monofluorobenzenes; phenylureas; pyridopyrimidine; secondary amino compound	antineoplastic agent; apoptosis inducer; autophagy inducer; B-Raf inhibitor; necroptosis inhibitor
ddd107498	DDD107498: has antimalarial activity; structure in first source
onc201	TIC10 compound: a TRAIL-dependent antitumor agent; structure in first source
azd3759
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
otssp167	OTS167: inhibitor of maternal embryonic leucine zipper kinase (MELK) with potential antineoplastic activity
chir 258
osi 027	OSI 027: inhibits both mTORC1 and mTORC2; structure in first source
diguanosine tetraphosphate	P(1),P(4)-bis(5'-guanosyl) tetraphosphate : A purine ribonucleoside 5'-tetraphosphate compound having 5'-guanosyl residues at the P(1)- and P(4)-positions.	guanosine 5'-phosphate; purine ribonucleoside 5'-tetraphosphate	Escherichia coli metabolite; mouse metabolite
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
sildenafil	sildenafil : A pyrazolo[4,3-d]pyrimidin-7-one having a methyl substituent at the 1-position, a propyl substituent at the 3-position and a 2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl group at the 5-position.	piperazines; pyrazolopyrimidine; sulfonamide	EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor; vasodilator agent
olanzapine	olanzapine : A benzodiazepine that is 10H-thieno[2,3-b][1,5]benzodiazepine substituted by a methyl group at position 2 and a 4-methylpiperazin-1-yl group at position 4. Olanzapine: A benzodiazepine derivative that binds SEROTONIN RECEPTORS; MUSCARINIC RECEPTORS; HISTAMINE H1 RECEPTORS; ADRENERGIC ALPHA-1 RECEPTORS; and DOPAMINE RECEPTORS. It is an antipsychotic agent used in the treatment of SCHIZOPHRENIA; BIPOLAR DISORDER; and MAJOR DEPRESSIVE DISORDER; it may also reduce nausea and vomiting in patients undergoing chemotherapy.	benzodiazepine; N-arylpiperazine; N-methylpiperazine	antiemetic; dopaminergic antagonist; histamine antagonist; muscarinic antagonist; second generation antipsychotic; serotonergic antagonist; serotonin uptake inhibitor
vardenafil	vardenafil : The sulfonamide resulting from formal condensation of the sulfo group of 4-ethoxy-3-(5-methyl-7-propylimidazo[5,1-f][1,2,4]triazin-4(1H)-one-2-yl)benzenesulfonic acid and the secondary amino group of 4-ethylpiperazine.	imidazotriazine; N-alkylpiperazine; N-sulfonylpiperazine	EC 3.1.4.* (phosphoric diester hydrolase) inhibitor; vasodilator agent
norclozapine	N-desmethylclozapine : A dibenzodoazepine substituted with chloro and piperazino groups which is a major metabolite of clozapine; a potent and selective 5-HT2C serotonin receptor antagonist. norclozapine: structure given in first source	dibenzodiazepine; organochlorine compound; piperazines	delta-opioid receptor agonist; metabolite; serotonergic antagonist
xav939	XAV939 : A thiopyranopyrimidine in which a 7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidine skeleton is substituted at C-4 by a hydroxy group and at C-2 by a para-(trifluoromethyl)phenyl group. XAV939: selectively inhibits beta-catenin-mediated transcription; structure in first source	(trifluoromethyl)benzenes; thiopyranopyrimidine	tankyrase inhibitor
nintedanib	nintedanib : A member of the class of oxindoles that is a kinase inhibitor used (in the form of its ethylsulfonate salt) for the treatment of idiopathic pulmonary fibrosis and cancer.
clozapine n-oxide	clozapine N-oxide: structure given in first source	dibenzodiazepine
desmethylolanzapine	desmethylolanzapine: structure in first source	benzodiazepine
amg531
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
bmn 673	talazoparib: inhibits both PARP1 and PARP2; structure in first source
bay 80-6946	copanlisib : An imidazoquinazoline that is 2,3-dihydroimidazo[1,2-c]quinazoline substituted by (2-aminopyrimidine-5-carbonyl)amino, methoxy, and 3-(morpholin-4-yl)propoxy groups at positions 5, 7 and 8, respectively. It is a intravenous pan-class I PI3K inhibitor used for the treatment of relapsed follicular lymphoma in patients who have received at least 2 prior systemic therapies. copanlisib: an antineoplastic agent with PI3K inhibitory activity; structure in first source
pp242	torkinib : A member of the class of pyrazolopyrimidines that is 1H-pyrazolo[3,4-d]pyrimidine substituted by isopropyl, 5-hydroxyindol-2-yl and amino groups at positions 1, 3 and 4 respectively. It is a potent inhibitor of mTOR and exhibits anti-cancer properties.	aromatic amine; biaryl; hydroxyindoles; phenols; primary amino compound; pyrazolopyrimidine	antineoplastic agent; mTOR inhibitor
thiamet g
as1940477

Protein	Definition	Taxonomy
Potassium voltage-gated channel subfamily H member 6	A voltage-gated potassium channel KCNH6 that is encoded in the genome of human. [PRO:CNA, UniProtKB:Q9H252]	Homo sapiens (human)
Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4	A potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4 that is encoded in the genome of human. [PRO:CNA, UniProtKB:Q9Y3Q4]	Homo sapiens (human)
Potassium voltage-gated channel subfamily D member 3	A voltage-gated potassium channel KCND3 that is encoded in the genome of human. [PRO:CNA, UniProtKB:Q9UK17]	Homo sapiens (human)
Transient receptor potential cation channel subfamily M member 4	A transient receptor potential cation channel subfamily M member 4 that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q8TD43]	Homo sapiens (human)
Sodium channel protein type 5 subunit alpha	A sodium channel protein type 5 subunit alpha that is encoded in the genome of human. [PRO:WCB, UniProtKB:Q14524]	Homo sapiens (human)
Voltage-dependent L-type calcium channel subunit alpha-1C	A voltage-dependent L-type calcium channel subunit alpha-1C that is encoded in the genome of human. [PRO:WCB, UniProtKB:Q13936]	Homo sapiens (human)
Calcium/calmodulin-dependent protein kinase type II subunit delta	A calcium/calmodulin-dependent protein kinase type II subunit delta that is encoded in the genome of human. [PRO:CNA, UniProtKB:Q13557]	Homo sapiens (human)
Potassium voltage-gated channel subfamily H member 2	A voltage-gated potassium channel KCNH2 that is encoded in the genome of human. [PRO:CNA, UniProtKB:Q12809]	Homo sapiens (human)
Potassium voltage-gated channel subfamily H member 2	A voltage-gated potassium channel KCNH2 that is encoded in the genome of human. [PRO:CNA, UniProtKB:Q12809]	Homo sapiens (human)
Voltage-dependent L-type calcium channel subunit beta-2	A voltage-dependent L-type calcium channel subunit beta-2 that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q08289]	Homo sapiens (human)
Voltage-dependent L-type calcium channel subunit alpha-1D	A voltage-dependent L-type calcium channel subunit alpha-1D that is encoded in the genome of human. [PRO:WCB, UniProtKB:Q01668]	Homo sapiens (human)
Voltage-dependent calcium channel subunit alpha-2/delta-1	A voltage-dependent calcium channel subunit alpha-2/delta-1 that is encoded in the genome of human. [PRO:DNx, UniProtKB:P54289]	Homo sapiens (human)
Potassium voltage-gated channel subfamily KQT member 1	A voltage-gated potassium channel subunit KCNQ1 that is encoded in the genome of human. [PRO:CNA, UniProtKB:P51787]	Homo sapiens (human)
G protein-activated inward rectifier potassium channel 1	A G protein-activated inward rectifier potassium channel 1 that is encoded in the genome of human. [PRO:WCB, UniProtKB:P48549]	Homo sapiens (human)
G protein-activated inward rectifier potassium channel 4	A G protein-activated inward rectifier potassium channel 4 that is encoded in the genome of human. [PRO:WCB, UniProtKB:P48544]	Homo sapiens (human)
Potassium voltage-gated channel subfamily A member 5	A voltage-gated potassium channel subunit KCNA5 that is encoded in the genome of human. []	Homo sapiens (human)
Potassium voltage-gated channel subfamily E member 1	A potassium voltage-gated channel subfamily E member 1 that is encoded in the genome of human. [PRO:DNx, UniProtKB:P15382]	Homo sapiens (human)
Proto-oncogene tyrosine-protein kinase Src	A proto-oncogene tyrosine-protein kinase Src that is encoded in the genome of human. [PRO:CNA, UniProtKB:P12931]	Homo sapiens (human)
Angiotensin-converting enzyme	An angiotensin-converting enzyme that is encoded in the genome of human. [PRO:WCB, UniProtKB:P12821]	Homo sapiens (human)
Voltage-dependent T-type calcium channel subunit alpha-1G	A voltage-dependent T-type calcium channel subunit alpha-1G that is encoded in the genome of human. [PRO:WCB, UniProtKB:O43497]	Homo sapiens (human)