苯胺类

N-{2-[4-(aminomethyl)piperidin-1-yl]-5-chlorophenyl}-6-hydroxypyrazolo[1,5-a]pyrimidine-3-carboxamide

技术标识符

IUPAC名称

N-{2-[4-(aminomethyl)piperidin-1-yl]-5-chlorophenyl}-6-hydroxypyrazolo[1,5-a]pyrimidine-3-carboxamide

SMILES

NCC1CCN(CC1)c1ccc(cc1NC(=O)c1cnn2c1ncc(c2)O)Cl

InChIKey

BNVZRFQNZWYPQH-UHFFFAOYSA-N

InChI

1S/C19H21ClN6O2/c20-13-1-2-17(25-5-3-12(8-21)4-6-25)16(7-13)24-19(28)15-10-23-26-11-14(27)9-22-18(15)26/h1-2,7,9-12,27H,3-6,8,21H2,(H,24,28)

关联靶标

Interleukin-1 receptor-associated kinase 4, Interleukin-1 receptor-associated kinase 1

N-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]acetamide

技术标识符

IUPAC名称

N-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]acetamide

SMILES

N#Cc1cnn2c1nc(Nc1ccc(c(c1)NC(=O)C)C)cc2NC1CC1

InChIKey

GDSQVLMYYCNAGP-UHFFFAOYSA-N

InChI

1S/C19H19N7O/c1-11-3-4-15(7-16(11)22-12(2)27)23-17-8-18(24-14-5-6-14)26-19(25-17)13(9-20)10-21-26/h3-4,7-8,10,14,24H,5-6H2,1-2H3,(H,22,27)(H,23,25)

关联靶标

Dual specificity tyrosine-phosphorylation-regulated kinase 3, Casein kinase II subunit alpha, Homeodomain-interacting protein kinase 2, Serine/threonine-protein kinase pim-3

N-[5-[[(3-fluorophenyl)carbamoylamino]methyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide

技术标识符

IUPAC名称

N-[5-[[(3-fluorophenyl)carbamoylamino]methyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide

SMILES

O=C(Nc1cccc(c1)F)NCc1ccc(c(c1)NC(=O)c1cnc2n1cccc2)C

InChIKey

ZPVUIOVIUFJGHO-UHFFFAOYSA-N

InChI

1S/C23H20FN5O2/c1-15-8-9-16(13-26-23(31)27-18-6-4-5-17(24)12-18)11-19(15)28-22(30)20-14-25-21-7-2-3-10-29(20)21/h2-12,14H,13H2,1H3,(H,28,30)(H2,26,27,31)

关联靶标

Discoidin domain-containing receptor 2, Epithelial discoidin domain-containing receptor 1, Mast/stem cell growth factor receptor Kit

N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide

技术标识符

IUPAC名称

N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide

SMILES

Clc1ccc(nc1)C(=O)Nc1ccc(c(c1)[C@]1(C)CCSC(=N1)N)F

InChIKey

VVZZZUNCWSTIOI-KRWDZBQOSA-N

InChI

1S/C17H16ClFN4OS/c1-17(6-7-25-16(20)23-17)12-8-11(3-4-13(12)19)22-15(24)14-5-2-10(18)9-21-14/h2-5,8-9H,6-7H2,1H3,(H2,20,23)(H,22,24)/t17-/m0/s1

关联靶标

Beta-secretase 1, Beta-secretase 2

N-[3-(4-methylpiperazine-1-carbonyl)-2-propan-2-yloxyphenyl]-4-oxo-1H-thieno[3,2-d]pyrimidine-7-carboxamide

技术标识符

IUPAC名称

N-[3-(4-methylpiperazine-1-carbonyl)-2-propan-2-yloxyphenyl]-4-oxo-1H-thieno[3,2-d]pyrimidine-7-carboxamide

SMILES

CN1CCN(CC1)C(=O)c1cccc(c1OC(C)C)NC(=O)c1csc2c1nc[nH]c2=O

InChIKey

MJJJFOLDERHCND-UHFFFAOYSA-N

InChI

1S/C22H25N5O4S/c1-13(2)31-18-14(22(30)27-9-7-26(3)8-10-27)5-4-6-16(18)25-20(28)15-11-32-19-17(15)23-12-24-21(19)29/h4-6,11-13H,7-10H2,1-3H3,(H,25,28)(H,23,24,29)

关联靶标

Mitogen-activated protein kinase kinase kinase 7

MRT-92

技术标识符

IUPAC名称

3,4,5-trimethoxy-N-[N'-[4-methyl-3-[[4-(2-phenylethyl)benzoyl]amino]phenyl]carbamimidoyl]benzamide

SMILES

COc1cc(cc(c1OC)OC)C(=O)NC(=N)Nc1ccc(c(c1)NC(=O)c1ccc(cc1)CCc1ccccc1)C

InChIKey

TVUOHEUCOWBVRU-UHFFFAOYSA-N

InChI

1S/C33H34N4O5/c1-21-10-17-26(35-33(34)37-32(39)25-18-28(40-2)30(42-4)29(19-25)41-3)20-27(21)36-31(38)24-15-13-23(14-16-24)12-11-22-8-6-5-7-9-22/h5-10,13-20H,11-12H2,1-4H3,(H,36,38)(H3,34,35,37,39)

关联靶标

Smoothened homolog

LY3202626

技术标识符

SMILES

COc1c[n]c(c[n]1)C(=O)Nc1ccc(c(c1)[C@]12N=C(N)SC[C@@H]2CN(C1)c1[n]cc(c[n]1)F)F

InChIKey

VQSRKMNBWMHJKY-YTEVENLXSA-N

InChI

1S/C22H20F2N8O2S/c1-34-18-8-26-17(7-27-18)19(33)30-14-2-3-16(24)15(4-14)22-11-32(21-28-5-13(23)6-29-21)9-12(22)10-35-20(25)31-22/h2-8,12H,9-11H2,1H3,(H2,25,31)(H,30,33)/t12-,22-/m0/s1

关联靶标

Beta-secretase 1

JNJ-28312141

技术标识符

IUPAC名称

5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide

SMILES

CN(C)CC(=O)N1CCC(CC1)C2=CC(=C(C=C2)NC(=O)C3=NC=C(N3)C#N)C4=CCCCC4

InChIKey

GUBJNPWVIUFSTR-UHFFFAOYSA-N

InChI

1S/C26H32N6O2/c1-31(2)17-24(33)32-12-10-18(11-13-32)20-8-9-23(22(14-20)19-6-4-3-5-7-19)30-26(34)25-28-16-21(15-27)29-25/h6,8-9,14,16,18H,3-5,7,10-13,17H2,1-2H3,(H,28,29)(H,30,34)

关联靶标

Macrophage colony-stimulating factor 1 receptor, Receptor-type tyrosine-protein kinase FLT3, Tyrosine-protein kinase Lck, Tyrosine-protein kinase receptor UFO, Mast/stem cell growth factor receptor Kit, High affinity nerve growth factor receptor

IRAK4 inhibitor 4b

技术标识符

IUPAC名称

N-[2-methoxy-4-(morpholin-4-yl)phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide

SMILES

COc1cc(ccc1NC(=O)c1cccc(n1)c1ccn[nH]1)N1CCOCC1

InChIKey

RAFFLDOJXQAJPF-UHFFFAOYSA-N

InChI

1S/C20H21N5O3/c1-27-19-13-14(25-9-11-28-12-10-25)5-6-17(19)23-20(26)18-4-2-3-15(22-18)16-7-8-21-24-16/h2-8,13H,9-12H2,1H3,(H,21,24)(H,23,26)

关联靶标

Interleukin-1 receptor-associated kinase 4, Interleukin-1 receptor-associated kinase 1

GSK864

技术标识符

IUPAC名称

(7S)-1-[(4-fluorophenyl)methyl]-3-N-(4-methoxy-3,5-dimethylphenyl)-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,6-dihydropyrazolo[4,3-c]pyridine-3,7-dicarboxamide

SMILES

COc1c(C)cc(cc1C)NC(=O)c1nn(c2c1CN(C[C@]2(C)C(=O)N)C(=O)c1[nH]ccc1)Cc1ccc(cc1)F

InChIKey

DUCNNEYLFOQFSW-PMERELPUSA-N

InChI

1S/C30H31FN6O4/c1-17-12-21(13-18(2)25(17)41-4)34-27(38)24-22-15-36(28(39)23-6-5-11-33-23)16-30(3,29(32)40)26(22)37(35-24)14-19-7-9-20(31)10-8-19/h5-13,33H,14-16H2,1-4H3,(H2,32,40)(H,34,38)/t30-/m0/s1

GS-444217

技术标识符

IUPAC名称

4-(4-cyclopropylimidazol-1-yl)-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide

SMILES

O=C(c1nccc(c1)n1cnc(c1)C1CC1)Nc1cccc(c1)c1nncn1C1CC1

InChIKey

ZGCMQKWOUIMBEP-UHFFFAOYSA-N

InChI

1S/C23H21N7O/c31-23(20-11-19(8-9-24-20)29-12-21(25-13-29)15-4-5-15)27-17-3-1-2-16(10-17)22-28-26-14-30(22)18-6-7-18/h1-3,8-15,18H,4-7H2,(H,27,31)

关联靶标

Mitogen-activated protein kinase kinase kinase 5

CID16197121

技术标识符

IUPAC名称

(4R,5S,6S)-4-(1-benzothiophen-3-yl)-6-ethoxy-5-(3-hydroxypropyl)-N-phenyl-5,6-dihydro-4H-pyran-2-carboxamide

SMILES

OCCC[C@@H]1[C@@H](OCC)OC(=C[C@H]1c1csc2c1cccc2)C(=O)Nc1ccccc1

InChIKey

DPIFUIZFNOZKRB-DFIYOIEZSA-N

InChI

1S/C25H27NO4S/c1-2-29-25-19(12-8-14-27)20(21-16-31-23-13-7-6-11-18(21)23)15-22(30-25)24(28)26-17-9-4-3-5-10-17/h3-7,9-11,13,15-16,19-20,25,27H,2,8,12,14H2,1H3,(H,26,28)/t19-,20+,25-/m0/s1

关联靶标

CAAX prenyl protease 2