苯基吡啶

neladenoson

技术标识符

IUPAC名称

2-({[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl}sulfanyl)-4-[4-(2-hydroxyethoxy)phenyl]-6-(pyrrolidin-1-yl)pyridine-3,5-dicarbonitrile

SMILES

OCCOc1ccc(cc1)c1c(C#N)c(SCc2csc(n2)c2ccc(cc2)Cl)nc(c1C#N)N1CCCC1

InChIKey

RFJKJKQQWXKVTD-UHFFFAOYSA-N

InChI

1S/C29H24ClN5O2S2/c30-21-7-3-20(4-8-21)28-33-22(17-38-28)18-39-29-25(16-32)26(19-5-9-23(10-6-19)37-14-13-36)24(15-31)27(34-29)35-11-1-2-12-35/h3-10,17,36H,1-2,11-14,18H2

关联靶标

Adenosine receptor A1

lorecivivint

技术标识符

IUPAC名称

N-(5-{3-[7-(3-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl}pyridin-3-yl)-3-methylbutanamide

SMILES

CC(CC(=O)Nc1cncc(c1)c1ccc2c(c1)c(n[nH]2)c1nc2c([nH]1)c(cnc2)c1cccc(c1)F)C

InChIKey

AQDWDWAYVBQMAM-UHFFFAOYSA-N

InChI

1S/C29H24FN7O/c1-16(2)8-26(38)33-21-10-19(12-31-13-21)17-6-7-24-22(11-17)28(37-36-24)29-34-25-15-32-14-23(27(25)35-29)18-4-3-5-20(30)9-18/h3-7,9-16H,8H2,1-2H3,(H,33,38)(H,34,35)(H,36,37)

关联靶标

Dual specificity tyrosine-phosphorylation-regulated kinase 1A, Dual specificity protein kinase CLK2

example 7 [US8664233]

技术标识符

IUPAC名称

4-ethoxy-2-piperazin-1-yl-7-pyridin-4-yl-5H-pyrimido[5,4-b]indole

SMILES

CCOc1nc(nc2c1[nH]c1c2ccc(c1)c1ccncc1)N1CCNCC1

InChIKey

HFGHRUCCKVYFKL-UHFFFAOYSA-N

InChI

1S/C21H22N6O/c1-2-28-20-19-18(25-21(26-20)27-11-9-23-10-12-27)16-4-3-15(13-17(16)24-19)14-5-7-22-8-6-14/h3-8,13,23-24H,2,9-12H2,1H3

[phosphono-[[4-(4-propan-2-yloxyphenyl)pyridin-2-yl]amino]methyl]phosphonic acid

技术标识符

IUPAC名称

[phosphono-[[4-(4-propan-2-yloxyphenyl)pyridin-2-yl]amino]methyl]phosphonic acid

SMILES

CC(Oc1ccc(cc1)c1ccnc(c1)NC(P(=O)(O)O)P(=O)(O)O)C

InChIKey

DTXBFSJBRGLOHO-UHFFFAOYSA-N

InChI

1S/C15H20N2O7P2/c1-10(2)24-13-5-3-11(4-6-13)12-7-8-16-14(9-12)17-15(25(18,19)20)26(21,22)23/h3-10,15H,1-2H3,(H,16,17)(H2,18,19,20)(H2,21,22,23)

关联靶标

Farnesyl pyrophosphate synthase

[5-amino-8-[4-(1-methylpyrazol-4-yl)phenyl]-1,6-naphthyridin-2-yl]-(3-methoxyazetidin-1-yl)methanone

技术标识符

IUPAC名称

[5-amino-8-[4-(1-methylpyrazol-4-yl)phenyl]-1,6-naphthyridin-2-yl]-(3-methoxyazetidin-1-yl)methanone

SMILES

COC1CN(C1)C(=O)c1ccc2c(n1)c(cnc2N)c1ccc(cc1)c1cnn(c1)C

InChIKey

OJIQEAIHEGJBFE-UHFFFAOYSA-N

InChI

1S/C23H22N6O2/c1-28-11-16(9-26-28)14-3-5-15(6-4-14)19-10-25-22(24)18-7-8-20(27-21(18)19)23(30)29-12-17(13-29)31-2/h3-11,17H,12-13H2,1-2H3,(H2,24,25)

关联靶标

Cyclin-dependent kinase 8, Cyclin-dependent kinase 19

[³H]AZ11637326

技术标识符

IUPAC名称

(2R)-5'-(3-fluorophenyl)-3'H-4-azaspiro[bicyclo[2.2.2]octane-2,2'-furo[2,3-b]pyridine]

SMILES

Fc1cccc(c1)c1cnc2c(c1)C[C@]1(O2)CN2CCC1CC2

InChIKey

MRVNNESNVNUKCV-IBGZPJMESA-N

InChI

1S/C19H19FN2O/c20-17-3-1-2-13(9-17)15-8-14-10-19(23-18(14)21-11-15)12-22-6-4-16(19)5-7-22/h1-3,8-9,11,16H,4-7,10,12H2/t19-/m0/s1

关联靶标

Neuronal acetylcholine receptor subunit alpha-7

SM-32504

技术标识符

IUPAC名称

1-[2,6-bis(propan-2-yl)phenyl]-3-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,2-dihydro-1,8-naphthyridin-3-yl]urea

SMILES

CCCCn1c(=O)c(NC(=O)Nc2c(cccc2C(C)C)C(C)C)c(c2c1nccc2)c1cccc(c1)OC

InChIKey

ORFMGXFFDRWECM-UHFFFAOYSA-N

InChI

1S/C32H38N4O3/c1-7-8-18-36-30-26(16-11-17-33-30)27(22-12-9-13-23(19-22)39-6)29(31(36)37)35-32(38)34-28-24(20(2)3)14-10-15-25(28)21(4)5/h9-17,19-21H,7-8,18H2,1-6H3,(H2,34,35,38)

关联靶标

Acetyl-CoA acetyltransferase, mitochondrial

SMP-797

技术标识符

IUPAC名称

1-[4-amino-2,6-bis(propan-2-yl)phenyl]-3-{1-butyl-4-[3-(3-hydroxypropoxy)phenyl]-2-oxo-1,2-dihydro-1,8-naphthyridin-3-yl}urea

SMILES

CCCCn1c(=O)c(NC(=O)Nc2c(cc(cc2C(C)C)N)C(C)C)c(c2c1nccc2)c1cccc(c1)OCCCO

InChIKey

HNRUUMLUBDTZHX-UHFFFAOYSA-N

InChI

1S/C34H43N5O4/c1-6-7-15-39-32-26(13-9-14-36-32)29(23-11-8-12-25(18-23)43-17-10-16-40)31(33(39)41)38-34(42)37-30-27(21(2)3)19-24(35)20-28(30)22(4)5/h8-9,11-14,18-22,40H,6-7,10,15-17,35H2,1-5H3,(H2,37,3显示更多

关联靶标

Acetyl-CoA acetyltransferase, mitochondrial

Ro4491533

技术标识符

IUPAC名称

4-[3-(2,6-dimethylpyridin-4-yl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

SMILES

O=C1CC(=Nc2c(N1)cc(c(c2)C)C(F)(F)F)c1cccc(c1)c1cc(C)nc(c1)C

InChIKey

LYTVXCQQTLUEQR-UHFFFAOYSA-N

InChI

1S/C24H20F3N3O/c1-13-7-21-22(11-19(13)24(25,26)27)30-23(31)12-20(29-21)17-6-4-5-16(10-17)18-8-14(2)28-15(3)9-18/h4-11H,12H2,1-3H3,(H,30,31)

关联靶标

Metabotropic glutamate receptor 2, Metabotropic glutamate receptor 3

PSAB-OFP

技术标识符

IUPAC名称

(2R)-5'-phenyl-3'H-4-azaspiro[bicyclo[2.2.2]octane-2,2'-furo[2,3-b]pyridine]

SMILES

c1ccc(cc1)c1cnc2c(c1)C[C@]1(O2)CN2CCC1CC2

InChIKey

GIRLVGYIIVFTLI-IBGZPJMESA-N

InChI

1S/C19H20N2O/c1-2-4-14(5-3-1)16-10-15-11-19(22-18(15)20-12-16)13-21-8-6-17(19)7-9-21/h1-5,10,12,17H,6-9,11,13H2/t19-/m0/s1

关联靶标

Neuronal acetylcholine receptor subunit alpha-7, 5-hydroxytryptamine receptor 3A

MK-8262

技术标识符

IUPAC名称

4-[5-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxypyridin-3-yl]-3-methylbenzoic acid

SMILES

FC(c1cc(cc(c1)C(F)(F)F)[C@@H]1[C@H]2N(C(=O)O1)[C@@H](CC2)c1c(ccc(c1)C(F)(F)F)c1cc(cnc1OC)c1c(cc(C(=O)O)cc1)C)(F)F

InChIKey

VYZPBLVSILOWMJ-YTCPBCGMSA-N

InChI

1S/C35H25F9N2O5/c1-16-9-17(31(47)48)3-5-23(16)19-12-26(30(50-2)45-15-19)24-6-4-20(33(36,37)38)14-25(24)27-7-8-28-29(51-32(49)46(27)28)18-10-21(34(39,40)41)13-22(11-18)35(42,43)44/h3-6,9-15,27-29H,7-8H显示更多

JPC-3210

技术标识符

IUPAC名称

4-tert-butyl-2-[(tert-butylamino)methyl]-6-[5-fluoro-6-(trifluoromethyl)pyridin-3-yl]phenol

SMILES

Oc1c(CNC(C)(C)C)cc(cc1c1cnc(c(c1)F)C(F)(F)F)C(C)(C)C

InChIKey

DYULPLHABFGTOQ-UHFFFAOYSA-N

InChI

1S/C21H26F4N2O/c1-19(2,3)14-7-13(11-27-20(4,5)6)17(28)15(9-14)12-8-16(22)18(26-10-12)21(23,24)25/h7-10,27-28H,11H2,1-6H3