mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>NC1=NC=CN2C1=C(N=C2[C@@]3(C[C@@](C3)(N4CCN(CC4)C)[H])[H])C5=CC6=NC(C7=CC=CC=C7)=CC=C6C=C5</smiles> is A member of the class of imidazopyrazines that is imidazo[1,5-a]pyrazin-8-amine carrying additional 2-phenylquinolin-7-yl and 3-(4-methylpiperazin-1-yl)cyclobutyl groups at positions 1 and 3 respectively. It is an inhibitor of insulin growth factor 1 receptor (IGF-1 receptor, IGFR1R) tyrosine kinase. It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It has the role of insulin-like growth factor receptor 1 antagonist.   It is also related to or classified as imidazopyrazine . It is also related to or classified as quinolines, aromatic amine, N-alkylpiperazine, primary amino compound.
The molecule <smiles>C=1(C=CSC1C(OC)=O)NC(CC2=CC=CS2)=O</smiles> is A carboxamide resulting from the formal condensation of the carboxy group of 2-thienylacetic acid with the amino group of methyl 3-aminothiophene-2-carboxylate. It is a selective inhibitor of c-Jun N-terminal kinases (JNKs). It has the role of c-Jun N-terminal kinase inhibitor. Its functional parent is 2-thienylacetic acid. It is also related to or classified as secondary carboxamide . It is also related to or classified as methyl ester . It is also related to or classified as thiophenes.
The molecule <smiles>CC=1C=CC(=CC1)N2N=C(C=C2NC(=O)NC3=NC(=CS3)CCOCC=4C=CC=CC4)C(C)(C)C</smiles> is A member of the class of ureas obtained by formal condensation of the carboxy group of [3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamic acid with the amino group of 4-[2-(benzyloxy)ethyl]-1,3-thiazol-2-amine. It is also related to or classified as 1,3-thiazoles, N-arylimidazole, ureas, benzyl ether.
The molecule <smiles>CC=1OC(=NN1)C2=CC(=C(C=C2)C3=CC(C(=O)NC4CC4)=CC=C3C)C</smiles> is A member of the class of biphenyls that is biphenyl in which one of the phenyl groups is substituted at positions 2and 4 by a methyl and a 5-methyl-1,3,4-oxadiazol-2-yl groups, respectively, while the other phenyl group is substituted at positions 2 and 5 by a methyl and an N-(cyclopropyl)aminocarbohyl group, respectively. An inhibitor of p38-alpha MAP kinase. It has the role of EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as biphenyls, 1,3,4-oxadiazoles, cyclopropanes, ring assembly.
The molecule <smiles>O=C(NC1=CC(=CC=C1)N2CCOCC2)C3=CC=C(C)C(=C3)C4=CC=C5C(ON=C5C6CCNCC6)=C4</smiles> is A biaryl resulting from the formal oxidative coupling of the 6 position of 3-(piperidin-4-yl)-1,2-benzoxazole with the 3 position of p-toluic acid and subsequent condensation of the carboxy group with the primary amino group of 3-(morpholin-4-yl)aniline to give the corresponding carboxamide. An inhibitor of p38-alpha MAP kinase. It has the role of EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is also related to or classified as benzamides, piperidines, morpholines, secondary amino compound, 1,2-benzoxazoles, biaryl.
The molecule <smiles>C1COCCN1C=2N=C(N=C(N2)N3CCOCC3)N4C=5C=CC=CC5N=C4C(F)F</smiles> is A triamino-1,3,5-triazine that is 1,3,5-triazine in which two of the hydrogens have been replaced by morpholin-4-yl groups while the third hydrogen has been replaced by a 2-(difluoromethyl)benzimidazol-1-yl group. It is an inhibitor of phosphatidylinositol 3-kinase. It has the role of antineoplastic agent. It has the role of EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor.  It is also related to or classified as organofluorine compound . It is also related to or classified as benzimidazoles, triamino-1,3,5-triazine, morpholines.
The molecule <smiles>C=1(C(=CC(C2=C(C3=CC=C(C=C3)OC)SN=N2)=C(C1)O)Cl)O</smiles> is A member of the class of thiadiazoles that is 1,2,3-thiadiazole substituted at positions 4 and 5 by 2,4-dihydroxy-4-chlorophenyl and 4-methoxyphenyl groups respectively. It has the role of Hsp90 inhibitor. It is also related to or classified as monomethoxybenzene, resorcinols, thiadiazoles, monochlorobenzenes.
The molecule <smiles>[C@H]1(O)[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)OC[C@@H](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)OC(CCCCC/C=C\C/C=C\C/C=C\CC)=O</smiles> is A 1,2-diacyl-3-(beta-D-galactosyl)-sn-glycerol in which the 1- and 2- acyl groups are specified as (9Z,12Z,15Z)-octadecatrienoyl and (7Z,10Z,13Z)-hexadecatrienoyl respectively. It has the role of plant metabolite. Its functional parent is all-cis-7,10,13-hexadecatrienoic acid. Its functional parent is alpha-linolenic acid. It is also related to or classified as 1,2-diacyl-3-beta-D-galactosyl-sn-glycerol .
The molecule <smiles>C1=CN=C(N=C1NC=2C=C3C=CC=CC3=NC2)NC4=CC=C(N5CCOCC5)C(=C4)OC</smiles> is A member of the class of aminopyrimidines that is pyrimidine-2,4-diamine substituted at positions N-2 and N-4 by 3-methoxy-4-(morpholin-4-yl)phenyl and quinolin-3-yl groups respectively. It has the role of insulin-like growth factor receptor 1 antagonist.  It is also related to or classified as aminoquinoline . It is also related to or classified as monomethoxybenzene, aminopyrimidine, morpholines, secondary amino compound, tertiary amino compound.
The molecule <smiles>COC1=C(OC)C=C2C=CC(=O)OC2=C1</smiles> is A member of the class of coumarins that is esculetin in which the two hydroxy groups at positions 6 and 7 are replaced by methoxy groups. It is a major constituent of the Chinese herbal medicine Yin Chen Hao, and exhibits a variety of pharmacological activities such as anti-inflammatory, anti-allergic, and anti-tumor activities. It has the role of antihypertensive agent. It has the role of antilipemic drug. It has the role of immunosuppressive agent. It has the role of anti-allergic agent. It has the role of anti-inflammatory agent. It has the role of plant metabolite. Its functional parent is esculetin. It is also related to or classified as coumarins, aromatic ether.
The molecule <smiles>[C@H]1(O)[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)OC[C@@H](COC(=O)CCCCCCC[C@@H]2[C@@H](C(C=C2)=O)C/C=C\CC)OC(CCCCC/C=C\C/C=C\C/C=C\CC)=O</smiles> is A 1,2-diacyl-3-(beta-D-galactosyl)-sn-glycerol in which the 1- and 2- acyl groups are specified as (9S,13S-12-oxophytodienoyl) and (7Z,10Z,13Z)-hexadecatrienoyl respectively. It has the role of plant metabolite. Its functional parent is (15Z)-12-oxophyto-10,15-dienoic acid. Its functional parent is all-cis-7,10,13-hexadecatrienoic acid. It is also related to or classified as 1,2-diacyl-3-beta-D-galactosyl-sn-glycerol .
The molecule <smiles>C([C@H](CC1=CC=C(C=C1)C=2C(N(C(=CC2C(F)(F)F)C)C)=O)NC(=O)C=3C(=CC=CC3Cl)Cl)(O)=O</smiles> is an L-phenylalanine derivative that is N-(2,6-dichlorobenzoyl)-L-phenylalanine carrying an additional 1,6-dimethyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl substituent at position 4 on the phenyl ring.  It is also related to or classified as organofluorine compound . It is also related to or classified as N-acyl-L-amino acid, pyridone, L-phenylalanine derivative.
The molecule <smiles>[C@H]1(O)[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)OC[C@@H](CO)OC(CCCCC/C=C\C/C=C\C/C=C\CC)=O</smiles> is A 2-acyl-3-(beta-D-galactosyl)-sn-glycerol in which the acyl group at the 2 position is specified as (7Z,10Z,13Z)-hexadecatrienoyl. Its functional parent is all-cis-7,10,13-hexadecatrienoic acid. It is also related to or classified as 2-O-acyl-3-O-beta-D-galactosyl-sn-glycerol .
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O[C@@H]([C@H]([C@H](CO)O)O)CO</smiles> is an amino disaccharide consisting of N-acetyl-D-glucosamine attached to D-ribitol via a beta-(1->4)-linkage; epitope of Staphylococcus aureus. It has the role of epitope. It is also related to or classified as amino disaccharide.
The molecule <smiles>C([C@@H](CO)OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)OP(=O)(OCCN)O</smiles> is A lysophosphatidylethanolamine 20:3 in which the acyl group is specified as (5Z,8Z,11Z)-icosatrienoyl and is located at position 2. It has the role of mouse metabolite. Its functional parent is (5Z,8Z,11Z)-icosatrienoic acid. It is also related to or classified as 2-acyl-sn-glycero-3-phosphoethanolamine . It is also related to or classified as lysophosphatidylethanolamine 20:3 .
The molecule <smiles>[C@H]1(CCCN1)C(=O)NC=2C=CC3=C(C2)C=CC=C3</smiles> is an L-proline derivative that is the amide obtained by formal condensation of the carboxy group of L-proline with the amino group of 2-naphthylamine. It has the role of chromogenic compound.   It is also related to or classified as N-(2-naphthyl)carboxamide . It is also related to or classified as amino acid amide, L-proline derivative.
The molecule <smiles>N(C([C@H](CCCN)N)=O)C=1C=CC2=C(C1)C=CC=C2</smiles> is an L-ornithine derivative that is the amide obtained by formal condensation of the carboxy group of L-ornithine with the amino group of 2-naphthylamine. It has the role of chromogenic compound.   It is also related to or classified as N-(2-naphthyl)carboxamide . It is also related to or classified as L-ornithine derivative, amino acid amide.
The molecule <smiles>N(C([C@H](CO)N)=O)C=1C=CC2=C(C1)C=CC=C2</smiles> is an L-serine derivative that is the amide obtained by formal condensation of the carboxy group of L-serine with the amino group of 2-naphthylamine. It has the role of chromogenic compound.   It is also related to or classified as N-(2-naphthyl)carboxamide . It is also related to or classified as amino acid amide, L-serine derivative.
The molecule <smiles>N(C([C@H](CC=1C=CC=CC1)N)=O)C=2C=CC3=C(C2)C=CC=C3</smiles> is an L-phenylalanine derivative that is the amide obtained by formal condensation of the carboxy group of L-phenylalanine with the amino group of 2-naphthylamine. It has the role of chromogenic compound.   It is also related to or classified as N-(2-naphthyl)carboxamide . It is also related to or classified as amino acid amide, L-phenylalanine derivative.
The molecule <smiles>C1(=CNC2=C1C=CC=C2)C[C@@H](C(=O)NC=3C=CC4=C(C3)C=CC=C4)N</smiles> is an L-tryptophan derivative that is the amide obtained by formal condensation of the carboxy group of L-tryptophan with the amino group of 2-naphthylamine. It has the role of chromogenic compound.   It is also related to or classified as N-(2-naphthyl)carboxamide . It is also related to or classified as amino acid amide, L-tryptophan derivative.
The molecule <smiles>[C@H]1(CCC(N1)=O)C(=O)NC=2C=CC3=C(C2)C=CC=C3</smiles> is an L-proline derivative that is the amide obtained by formal condensation of the carboxy group of 5-oxo-L-proline with the amino group of 2-naphthylamine. It has the role of chromogenic compound.   It is also related to or classified as N-(2-naphthyl)carboxamide . It is also related to or classified as amino acid amide, L-proline derivative.
The molecule <smiles>COc1cccc(O)c1-c1cc(=O)c2c(O)c(OC)c(OC)c(OC)c2o1</smiles> is A tetramethoxyflavone that is flavone substituted by methoxy groups at positions 6, 7, 8 and 6' and hydroxy groups at positons 5 and 2' respectively. It has the role of anti-asthmatic drug. It has the role of EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor. It has the role of plant metabolite. Its functional parent is flavone. It is also related to or classified as dihydroxyflavone, tetramethoxyflavone.
The molecule <smiles>N(C([C@H](CC(C)C)N)=O)C=1C=C(C2=C(C1)C=CC=C2)OC</smiles> is an L-leucine derivative that is the amide obtained by formal condensation of the carboxy group of L-leucine with the amino group of 4-methoxy-2-naphthylamine. It has the role of chromogenic compound. It is also related to or classified as amino acid amide, L-leucine derivative, naphthalenes, aromatic ether, aromatic amide.
The molecule <smiles>O=C(NC=1C=CC2=C(C1)C=CC=C2)[C@@H](N)[C@H](O)C</smiles> is an L-threonine derivative that is the amide obtained by formal condensation of the carboxy group of L-threonine with the amino group of 2-naphthylamine. It has the role of chromogenic compound.   It is also related to or classified as N-(2-naphthyl)carboxamide . It is also related to or classified as amino acid amide, L-threonine derivative.
The molecule <smiles>O=C(NC=1C=CC2=C(C1)C=CC=C2)[C@@H](N)C(C)C</smiles> is an L-valine derivative that is the amide obtained by formal condensation of the carboxy group of L-valine with the amino group of 2-naphthylamine. It has the role of chromogenic compound.   It is also related to or classified as N-(2-naphthyl)carboxamide . It is also related to or classified as amino acid amide, L-valine derivative.
The molecule <smiles>C(=O)([C@H](C)N)N[C@H](C(N1[C@@H](CCC1)C(=O)NC=2C=CC3=C(C2)C=CC=C3)=O)CC=4C=CC=CC4</smiles> is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of L-alanyl-L-phenylalanyl-L-proline with the amino group of 2-naphthylamine. It has the role of chromogenic compound. It is also related to or classified as tripeptide . It is also related to or classified as N-(2-naphthyl)carboxamide .
The molecule <smiles>N(C(CCN)=O)C=1C=CC2=C(C1)C=CC=C2</smiles> is A beta-alanine derivative that is the amide obtained by formal condensation of the carboxy group of beta-alanine with the amino group of 2-naphthylamine. It has the role of chromogenic compound.   It is also related to or classified as N-(2-naphthyl)carboxamide . It is also related to or classified as amino acid amide, beta-alanine derivative.
The molecule <smiles>C(=O)([C@H](C)N)N[C@H](C(=O)NC=1C=CC2=C(C1)C=CC=C2)C</smiles> is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of L-alanyl-L-alanine with the amino group of 2-naphthylamine. It has the role of chromogenic compound. It is also related to or classified as dipeptide . It is also related to or classified as N-(2-naphthyl)carboxamide .
The molecule <smiles>C=1(C(C2=NC(N)=NC=C2)=C(C)ON1)C3=CC=CC=C3</smiles> is A member of the class of isoxazoles carrying phenyl, 2-aminopyrimidin-4-yl and methyl substituents at positions 3, 4 and 5 respectively.  It is also related to or classified as isoxazoles . It is also related to or classified as aminopyrimidine.
The molecule <smiles>N1=NC(=C2C(=C1CC=3C=CN=CC3)C=CC=C2)NC4=CC=C(C=C4)Cl</smiles> is A member of the class of phthalazines that is phthalazine in which the hydrogens at positions 1 and 4have been replaced by a p-chlorophenylamino group and a pyridin-4-ylmethyl group, respectively. It is a multi-targeted tyrosine kinase inhibitor for all isoforms of VEGFR, PDGFR and c-Kit. It has the role of antineoplastic agent. It has the role of angiogenesis inhibitor. It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It has the role of vascular endothelial growth factor receptor antagonist. It is also related to or classified as pyridines, phthalazines, secondary amino compound, monochlorobenzenes.
The molecule <smiles>O=C(NC=1C=CC2=C(C1)C=CC=C2)[C@@H](N)CC=3C=CC(=CC3)O</smiles> is an L-tyrosine derivative that is the amide obtained by formal condensation of the carboxy group of L-tyrosine with the amino group of 2-naphthylamine. It has the role of chromogenic compound.   It is also related to or classified as N-(2-naphthyl)carboxamide . It is also related to or classified as amino acid amide, L-tyrosine derivative.
The molecule <smiles>C(CC(O)=O)C(O)=O.N1=NC(=C2C(=C1CC=3C=CN=CC3)C=CC=C2)NC4=CC=C(C=C4)Cl</smiles> is 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. It has the role of antineoplastic agent. It has the role of angiogenesis inhibitor. It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It has the role of vascular endothelial growth factor receptor antagonist. It is also related to or classified as succinate salt.
The molecule <smiles>C1=NC=CC(=N1)C2=CC=CC=C2</smiles> is A biaryl that is pyrimidine substituted at position 4 by a phenyl group. It is also related to or classified as pyrimidines, biaryl.
The molecule <smiles>C1=C(C(=CC=N1)N2CCNCC2)NC(C3=CSC(=N3)N4C(C5=C(C4)C=CC(=C5)OC)=O)=O</smiles> is an aromatic amide obtained by formal condensation of the amino group of 2-(6-methoxy-1-oxo-1,3-dihydro-2H-isoindol-2-yl)-1,3-thiazole-4-carboxylic acid with the primary amino group of 4-(piperazin-1-yl)pyridin-3-amine. It has the role of antineoplastic agent. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is also related to or classified as isoindoles, aromatic ether, aminopyridine, 1,3-thiazoles, N-arylpiperazine, aromatic amide, gamma-lactam.
The molecule <smiles>C=1C=2N(N=C(C1)C=3C=NN(C)C3)C(SC4=CC=C5C(=C4)C=CC=N5)=NN2</smiles> is A member of the class of triazolopyridazines that is 6-(1-methylpyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazine-3-thiol in which the thiol hydrogen is replaced by a quinolin-6-yl group. It has the role of nephrotoxic agent. It has the role of c-Met tyrosine kinase inhibitor. It is also related to or classified as pyrazoles, quinolines, aryl sulfide, triazolopyridazine, biaryl.
The molecule <smiles>C=1(C(N)=NON1)C2=NC3=C(C#CC(O)(C)C)N=CC(=C3N2CC)OC[C@@H]4CNCCC4</smiles> is A member of the class of imidazopyridines that is 4-(1-ethylimidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol carrying additional 2-(4-amino-1,2,5-oxadiazol-3-yl and [(3S)-piperidin-3-yl]methoxy substituents at positions 4 and 7 respectively. It has the role of antineoplastic agent. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor.  It is also related to or classified as tertiary alcohol .      It is also related to or classified as acetylenic compound . It is also related to or classified as piperidines, aromatic amine, aromatic ether, 1,2,5-oxadiazole, imidazopyridine, primary amino compound.
The molecule <smiles>N1=CN=C2N(N=C(C=3NC4=C(C3)C=C(C=C4)O)C2=C1N)C(C)C</smiles> is 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. It has the role of antineoplastic agent. It has the role of mTOR inhibitor. It is also related to or classified as phenols . It is also related to or classified as aromatic amine, pyrazolopyrimidine, primary amino compound, biaryl, hydroxyindoles.
The molecule <smiles>N1[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H](CC=2C=CC(=CC2)O)C(=O)N)=O)CSSC[C@H]3C(N[C@@H]4C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N5[C@@H](C[C@@H](O)C5)C1=O)=O)CC(N)=O)=O)CSSC[C@@H](C(N[C@H](C(N6[C@@H](C[C@@H](O)C6)C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N3)=O)CC(=O)N)=O)CC7=CC=C(C=C7)O)=O)CO)=O)[C@H](O)C)=O)=O)CO)=O)NC([C@@H](NC([C@@H](NC(CNC([C@@H]8C[C@@H](O)CN8C([C@@H](NC([C@@H](NC([C@H](CSSC4)N)=O)CCCCN)=O)CO)=O)=O)=O)CO)=O)CO)=O)=O)CO)=O)CCCNC(N)=N)=O)=O)=O)CCCNC(N)=N)=O)CCCCN)=O)[C@H](O)C)=O)CC9=CC=C(C=C9)O</smiles> is A heterodetic cyclic polypeptide consisting of the linear sequence Cys-Lys-Ser-Hyp-Gly-Ser-Ser-Cys-Ser-Hyp-Thr-Ser-Tyr-Asn-Cys-Cys-Arg-Ser-Cys-Asn-Hyp-Tyr-Thr-Lys-Arg-Cys-Tyr-NH2 with three disulfide bridges between cysteine residues 1-16, 8-19 and 15-26. Isolated from the venom of the fish-hunting snail Conus geographus. It has the role of calcium channel blocker. It has the role of neurotoxin. It has the role of marine metabolite. It has the role of venom.  It is also related to or classified as polypeptide .  It is also related to or classified as organic disulfide . It is also related to or classified as peptidyl amide, heterodetic cyclic peptide.
The molecule <smiles>C1=C(C2=CC=C3C(=C2)C4=C(C=CC(N4C5=CC(=CC=C5)C(F)(F)F)=O)C=N3)C=NC(=C1)N</smiles> is A member of the class of pyridoquinolines that is benzo[h][1,6]naphthyridin-2-one carrying additional 3-(trifluoromethyl)phenyl and 6-aminopyridin-3-yl substituents at positions 1 and 9 respectively. It is a potent inhibitor of mTOR and exhibits anti-cancer properties. It has the role of antineoplastic agent. It has the role of mTOR inhibitor. It is also related to or classified as organofluorine compound . It is also related to or classified as aminopyridine, pyridoquinoline, primary amino compound.
The molecule <smiles>C([C@@H](NC([C@@H](NC([C@@H](NC(C)=O)CC(C)C)=O)CC(C)C)=O)CCCNC(=N)N)(=O)[H].C([C@@H](NC([C@@H](NC([C@@H](NC(C)=O)CC(C)C)=O)CC(C)C)=O)CCCNC(=N)N)(=O)[H].OS(O)(=O)=O</smiles> is A peptide sulfate salt obtained by combining leupeptin with 0.5 molar equivalents of sulfuric acid. It has the role of serine protease inhibitor. It has the role of cathepsin B inhibitor. It has the role of EC 3.4.21.4 (trypsin) inhibitor. It has the role of calpain inhibitor. It is also related to or classified as peptide sulfate salt.
The molecule <smiles>C=1(N(C=NC1C=2C=CC(=CC2)F)[C@H]3CC[C@@H](CC3)O)C4=NC(OC)=NC=C4</smiles> is A member of the class of imidazoles carrying 4-hydroxycyclohexyl, 4-fluorophenyl and 2-methoxypyrimidin-4-yl substituents at positions 1, 4 and 5 respectively. It has the role of EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor.    It is also related to or classified as secondary alcohol .  It is also related to or classified as monofluorobenzenes . It is also related to or classified as cyclohexanols, imidazoles, aromatic ether, pyrimidines.
The molecule <smiles>OC(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)=O</smiles> is A fluoroalkanoic acid that is dodecanoic acid in which all of the hydrogens attached to carbon atoms are replaced by fluorines. It is a highly persistent, bioaccumulative breakdown product of stain- and grease-proof coatings on food packaging, soft furnishings and carpets. It has the role of environmental contaminant. Its functional parent is dodecanoic acid. It is also related to or classified as fluoroalkanoic acid.
The molecule <smiles>C1=C2C(CC[C@]3([C@@]4(CC[C@@]([C@]4(CC[C@@]32[H])C)(NCCCCCCN5C(C=CC5=O)=O)[H])[H])[H])=CC(=C1)OC</smiles> is an aza-steroid that is 3-O-methyl-17beta-estradiol in which the 17beta-hydroxy group is replaced by a 6-(maleimid-1-yl)hexylamino group. An inibitor of phospholipase C. It has the role of EC 3.1.4.11 (phosphoinositide phospholipase C) inhibitor. Its functional parent is 17beta-estradiol.  It is also related to or classified as aza-steroid . It is also related to or classified as aromatic ether, maleimides.
The molecule <smiles>C1=C(F)C=CC(=C1F)OC2=CC3=CN=C(N=C3N(C)C2=O)NC(CCO)CCO</smiles> is A member of the class of pyridopyrimidines that is 8-methylpyrido[2,3-d]pyrimidin-7(8H)-one carrying additional (1,5-dihydroxypentan-3-yl)amino and 2,4-difluorophenoxy substituents at positions 2 and 6 respectively. It is a potent inhibitor of MAPK and is used for treatment of rheumatoid arthritis. It has the role of antirheumatic drug. It has the role of EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is also related to or classified as primary alcohol . It is also related to or classified as diol .   It is also related to or classified as difluorobenzene . It is also related to or classified as pyridopyrimidine . It is also related to or classified as aromatic amine, aromatic ether, secondary amino compound.
The molecule <smiles>C12=C(C(Cl)=CN1)C(=NC=N2)N3CC4=C(CC3)NC=N4</smiles> is an imidazopyridine that is 4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine in which the amino hydrogen is replaced by a 5-chloro-1H-pyrrolo[2,3-d]pyrimidin-4-yl group. A potent inhibitor of AKT1 kinase. It has the role of AKT1 kinase inhibitor.  It is also related to or classified as organochlorine compound . It is also related to or classified as aromatic amine, pyrrolopyrimidine, imidazopyridine, tertiary amino compound.
The molecule <smiles>N1=C(N)N=C2C(=C1Cl)N=CN2CC=3N=CC(C)=C(OC)C3C</smiles> is A member of the class of 2-aminopurines that is 2-aminopurine which is substituted by a chlorine at position 6 and by a (4-methoxy-3,5-dimethylpyridin-2-yl)methyl group at position 9. It has the role of antineoplastic agent. It has the role of Hsp90 inhibitor. It is also related to or classified as 2-aminopurines .   It is also related to or classified as organochlorine compound . It is also related to or classified as pyridines, aromatic ether.