lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(C(=O)c3cncn3Cc3ccc(C#N)cc3)ccc21
InChIKey: FHBGLPFCGSFLLW-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 478.94, ALogP 5.21, HBA 6, HBD 0, PSA 80.68, QED 0.32
Compound (SMILES): O=C1Oc2ccc(O)cc2/C1=C\c1ccc(O)c(O)c1
InChIKey: BOWHITWXJNIGIM-VZUCSPMQSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory concentration against DNA topoisomerase I activity
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 270.24, ALogP 2.26, HBA 5, HBD 3, PSA 86.99, QED 0.32
Compound (SMILES): Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(Cn3cncc3Cc3ccc(C#N)cc3)cnc21
InChIKey: FJDHSLHUXADWNR-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 465.94, ALogP 4.96, HBA 6, HBD 0, PSA 76.5, QED 0.37
Compound (SMILES): N#Cc1ccc(Cn2cncc2Cn2ccc3cc(-c4cccc5ccccc45)ccc32)cc1
InChIKey: GMRZSXNEOIVFAA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 438.53, ALogP 6.63, HBA 4, HBD 0, PSA 46.54, QED 0.3
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccncc1
InChIKey: DFEMSYAWXROBIG-NHTMILBNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor alpha by displacement of [3H]dexamethasone
Measurement: IC50 = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 389.47, ALogP 4.89, HBA 4, HBD 1, PSA 50.94, QED 0.69
Compound (SMILES): CCN1C(=O)c2nc(C#Cc3ccccc3)n(Cc3ccccc3)c2N2C[C@@H](Cc3ccccc3)N=C12
InChIKey: MXSNFDDLEOXQNF-AREMUKBSSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human phosphodiesterase 5
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 485.59, ALogP 4.59, HBA 5, HBD 0, PSA 53.73, QED 0.39
Compound (SMILES): O=S(=O)(N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)c1ccccc1
InChIKey: NSOKBCKOYCCTBO-RTBURBONSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 357.48, ALogP 2.07, HBA 4, HBD 1, PSA 62.3, QED 0.89
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@@H]2C3CCN(CC3)[C@@H]2Cc2cccnc2)cc1
InChIKey: LNSWSOBKCWWPQF-WOJBJXKFSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 8919 nM (pChEMBL 5.050000190734863)
Descriptors: MW 387.51, ALogP 2.07, HBA 5, HBD 1, PSA 71.53, QED 0.82
Compound (SMILES): CCOc1ccccc1-c1nc(O)c2nc3ccccn3c2n1
InChIKey: WUBXITPZRLBYNJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5 isolated from human platelets
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.33, ALogP 3.05, HBA 6, HBD 1, PSA 72.54, QED 0.63
Compound (SMILES): Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(Cn3cncc3COc3ccc(C#N)cc3)ccc21
InChIKey: MHQZUNDWZPCXIJ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 480.96, ALogP 5.55, HBA 6, HBD 0, PSA 72.84, QED 0.32
Compound (SMILES): Nc1nc(-c2ccco2)c2ncn(CCc3ccccc3)c2n1
InChIKey: LOCNLYLIABVQFH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition constant against human Adenosine A2a receptor using [3H]-SCH- 58261 as radioligand expressed in HEK cell membranes
Measurement: Ki = 270.5 nM (pChEMBL 6.570000171661377)
Descriptors: MW 305.34, ALogP 2.91, HBA 6, HBD 1, PSA 82.76, QED 0.63
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cc1)O[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1
InChIKey: OKNQLKNXDRDJJV-JWQCQUIFSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 413.52, ALogP 5, HBA 4, HBD 1, PSA 54.46, QED 0.64
Compound (SMILES): CC(=O)N1N=C(c2cc(F)ccc2F)CC1c1cccs1
InChIKey: MLGSIUALFJVXSP-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: In vitro inhibitory concentration towards kinesin spindle protein activity of ATP hydrolysis in the presence of microtubules measured by ATPase assay (n=3)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 306.34, ALogP 3.72, HBA 3, HBD 0, PSA 32.67, QED 0.83
Compound (SMILES): CC(=O)N1N=C(c2ccccc2F)CC1c1ccccc1
InChIKey: QOJRBIHRSMRTEP-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: In vitro inhibitory concentration towards kinesin spindle protein activity of ATP hydrolysis in the presence of microtubules measured by ATPase assay (n=3)
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 282.32, ALogP 3.52, HBA 2, HBD 0, PSA 32.67, QED 0.83
Compound (SMILES): Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(Cn3cncc3Cn3ccc(C(=O)N4CCOCC4)c3)ccc21
InChIKey: JCBXKMGAKYCOTP-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 542.04, ALogP 4.43, HBA 7, HBD 0, PSA 74.29, QED 0.32
Compound (SMILES): Nc1nc(-c2ccco2)c2ncn(Cc3ccc(Cl)cc3)c2n1
InChIKey: QOTYXLIMOYBIMH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition constant against human Adenosine A2a receptor using [3H]-SCH- 58261 as radioligand expressed in HEK cell membranes
Measurement: Ki = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 325.76, ALogP 3.37, HBA 6, HBD 1, PSA 82.76, QED 0.62
Compound (SMILES): O=C1Oc2ccc(O)cc2/C1=C\c1cc(O)c(O)c(O)c1
InChIKey: JEYUVFHPIMHRPG-XCVCLJGOSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory concentration against DNA topoisomerase I activity
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 286.24, ALogP 1.97, HBA 6, HBD 4, PSA 107.22, QED 0.28
Compound (SMILES): O=C(Nc1ccc(Br)cc1)O[C@@H]1C2CCN(CC2)[C@@H]1Cc1ccccn1
InChIKey: RJSSNORBHMDAHN-RTBURBONSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 416.32, ALogP 4.1, HBA 4, HBD 1, PSA 54.46, QED 0.82
Compound (SMILES): Nc1nc(-c2ccco2)c2ncn(Cc3c(Cl)cccc3Cl)c2n1
InChIKey: JTYVCSYDVGSSFY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition constant against human Adenosine A2a receptor using [3H]-SCH- 58261 as radioligand expressed in HEK cell membranes
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 360.2, ALogP 4.02, HBA 6, HBD 1, PSA 82.76, QED 0.6
Compound (SMILES): Nc1nc(-c2ccco2)c2ncn(Cc3cccc4ccccc34)c2n1
InChIKey: KNEBOLCFPUBPIG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition constant against human Adenosine A2a receptor using [3H]-SCH- 58261 as radioligand expressed in HEK cell membranes
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 341.37, ALogP 3.87, HBA 6, HBD 1, PSA 82.76, QED 0.54
Compound (SMILES): Nc1nnc(S)s1
InChIKey: GDGIVSREGUOIJZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 133.2, ALogP 0.41, HBA 5, HBD 2, PSA 51.8, QED 0.5
Compound (SMILES): CC(=O)Nc1nnc(S)s1
InChIKey: DWSMAMSVZRCQMP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 175.24, ALogP 0.79, HBA 5, HBD 2, PSA 54.88, QED 0.49
Compound (SMILES): COc1ccc(-n2c(S)nnc2-c2ccc(S(=O)(=O)c3ccc(Br)cc3)cc2)cc1
InChIKey: UZRVFENIBIBHJO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 502.42, ALogP 4.83, HBA 7, HBD 1, PSA 74.08, QED 0.4
Compound (SMILES): CCOc1ccccc1-c1nc(O)c2nc3cccc(C)n3c2n1
InChIKey: BLNPMBSMPIBJGY-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5 isolated from human platelets
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 320.35, ALogP 3.36, HBA 6, HBD 1, PSA 72.54, QED 0.63
Compound (SMILES): CCN1C(=O)c2c(nc(Cc3ccccc3)n2Cc2ccc(O)cc2)N2C[C@@H](Cc3ccccc3)N=C12
InChIKey: DSJRFXZDIQUMOS-XMMPIXPASA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human phosphodiesterase 5
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 491.6, ALogP 4.49, HBA 6, HBD 1, PSA 73.96, QED 0.41
Compound (SMILES): CCOc1ccccc1-c1nc(O)c2nc3ccc(Br)c(C)n3c2n1
InChIKey: DFLJTJVHPURYAR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5 isolated from human platelets
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 399.25, ALogP 4.12, HBA 6, HBD 1, PSA 72.54, QED 0.56
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1csc2ccccc12
InChIKey: GSBXDPQKEHNRQR-NPAAKHOSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at human glucocorticoid receptor in C57BI/6 mouse peritoneal exudate cells assessed as repression of mouse IL6
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 444.58, ALogP 6.71, HBA 4, HBD 1, PSA 38.05, QED 0.38
Compound (SMILES): Cc1nn(Cc2ccccc2)c(=O)c2nc(CCCC(=O)O)n3nc(-c4ccccc4)cc3c12
InChIKey: GYMVWZYQTHZSRE-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human Phosphodiesterase 5 (n=2-3)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 453.5, ALogP 3.87, HBA 7, HBD 1, PSA 102.38, QED 0.4
Compound (SMILES): Cn1c(=O)c2c(nc3nc(NCCCN4CCN(c5ccccc5)CC4)ccn32)n(C)c1=O
InChIKey: JAPRJDUUOBHNIG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Ability to bind to central serotonin 5-hydroxytryptamine 1A receptor in vitro in hippocampus of the rat brain using [3H]8-OH-DPAT radioligand
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 448.53, ALogP 0.9, HBA 10, HBD 1, PSA 92.7, QED 0.44
Compound (SMILES): Nc1nc(-c2ccco2)c2ncn(CCCc3ccccc3)c2n1
InChIKey: KUBCULDZDHDDSR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition constant against human Adenosine A2a receptor using [3H]-SCH- 58261 as radioligand expressed in HEK cell membranes
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 319.37, ALogP 3.3, HBA 6, HBD 1, PSA 82.76, QED 0.61
Compound (SMILES): Nc1nc(-c2ccco2)c2ncn(Cc3ccc(C(F)(F)F)cc3)c2n1
InChIKey: LSFHXSDZJHMJAH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition constant against human Adenosine A2a receptor using [3H]-SCH- 58261 as radioligand expressed in HEK cell membranes
Measurement: Ki = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 359.31, ALogP 3.74, HBA 6, HBD 1, PSA 82.76, QED 0.6
Compound (SMILES): O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(n3cnc4ccccc43)CC2)[C@@H](c2ccccc2)C1
InChIKey: QRUOSJZEFNEZHQ-UJCCJREASA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed on CHO cell membranes
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 500.69, ALogP 5.42, HBA 5, HBD 1, PSA 61.6, QED 0.47
Compound (SMILES): COc1cccc(NC(=O)N[C@@H]2C3CCN(CC3)[C@@H]2Cc2cccnc2)c1
InChIKey: XFKONSBVAKEWBP-WOJBJXKFSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 366.46, ALogP 2.92, HBA 4, HBD 2, PSA 66.49, QED 0.85
Compound (SMILES): CC(=O)N1N=C(c2cccc(F)c2F)CC1c1ccccc1
InChIKey: ZGWVXOZCTDOOPS-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: In vitro inhibitory concentration towards kinesin spindle protein activity of ATP hydrolysis in the presence of microtubules measured by ATPase assay (n=3)
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.31, ALogP 3.66, HBA 2, HBD 0, PSA 32.67, QED 0.83
Compound (SMILES): CN(C)CC/N=C(\S)Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: VGWPECDPFUDBHS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 457.6, ALogP 1.39, HBA 6, HBD 4, PSA 133.96, QED 0.27
Compound (SMILES): CCN1C(=O)c2nc(Cc3ccccc3)n(Cc3ccccc3)c2N2C[C@@H](Cc3ccccc3)N=C12
InChIKey: KLXDNMUKYFYKSU-RUZDIDTESA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human phosphodiesterase 5
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 475.6, ALogP 4.79, HBA 5, HBD 0, PSA 53.73, QED 0.39
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)c1ccc2ccccc2c1O
InChIKey: SKUCKWPHDLFFTL-FGZHOGPDSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 387.48, ALogP 3.38, HBA 4, HBD 2, PSA 65.46, QED 0.72
Compound (SMILES): Cc1nn(Cc2ccccc2)c(=O)c2nc(C)n3nc(-c4ccc(N)cc4)cc3c12
InChIKey: ONMCPOKQCKXBHR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human Phosphodiesterase 5 (n=2-3)
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 396.45, ALogP 3.35, HBA 7, HBD 1, PSA 91.1, QED 0.47
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(S)s1
InChIKey: YXJPNYZVZNSOLX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 321.21, ALogP 3.78, HBA 5, HBD 3, PSA 66.91, QED 0.58
Compound (SMILES): O=C(Nc1nnc(S)s1)NS(=O)(=O)Nc1nnc(S)s1
InChIKey: BVRWIRQIPSEJPM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 371.48, ALogP 0.45, HBA 11, HBD 5, PSA 138.86, QED 0.39
Compound (SMILES): CNC(=O)c1ccccc1-c1ccc(CNc2ncccc2NC(=O)CC(F)(F)F)cc1
InChIKey: FIVROYBZYNGYOY-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibitory constant against human Bradykinin receptor B1 expressed in chinese hamster ovary cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 442.44, ALogP 4.61, HBA 4, HBD 3, PSA 83.12, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc(N/C(S)=N/CCc3ccccc3)cc2)cc1
InChIKey: NKGCFTFVHGCALH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 504.66, ALogP 2.75, HBA 5, HBD 4, PSA 130.72, QED 0.2
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCO)[C@@H](O)[C@H]1O
InChIKey: XECCOMIMOJOGCO-WOUKDFQISA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) using [3H]-SAM after 30 mins by scintillation counter
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 327.37, ALogP -1.25, HBA 10, HBD 4, PSA 139.54, QED 0.5
Compound (SMILES): CC(=O)N1N=C(c2ccccc2Cl)CC1c1ccccc1
InChIKey: DJIMRCGWGPBZPM-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: In vitro inhibitory concentration towards kinesin spindle protein activity of ATP hydrolysis in the presence of microtubules measured by ATPase assay (n=3)
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 298.77, ALogP 4.04, HBA 2, HBD 0, PSA 32.67, QED 0.82
Compound (SMILES): Cn1c(=O)c2c(nc3nc(NCCCN4CCN(c5ccccc5)CC4)c(Br)cn32)n(C)c1=O
InChIKey: ODQOBVAPJLPYJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Ability to bind to central serotonin 5-hydroxytryptamine 1A receptor in vitro in hippocampus of the rat brain using [3H]8-OH-DPAT radioligand
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 527.43, ALogP 1.67, HBA 10, HBD 1, PSA 92.7, QED 0.38
Compound (SMILES): CCN1C(=Cc2sc3ccccc3[n+]2C)C=Cc2cccc(C)c21
InChIKey: GZZUJCMWMPYWNU-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]DHA from beta2-AR (unknown origin) expressed in baculovirus infected sf9 cell membranes after 1 hr by scintillation counting method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 333.48, ALogP 4.93, HBA 2, HBD 0, PSA 7.12, QED 0.6
Compound (SMILES): CCN1C(=O)c2ncn(Cc3ccccc3)c2N2C[C@@H](Cc3ccccc3)N=C12
InChIKey: IAUFMLLGVBENTI-LJQANCHMSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human phosphodiesterase 5
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 385.47, ALogP 3.19, HBA 5, HBD 0, PSA 53.73, QED 0.68
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccc(F)nc1
InChIKey: DHWWHGHZBWODEZ-QDSKXPNFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor alpha by displacement of [3H]dexamethasone
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 407.46, ALogP 5.03, HBA 4, HBD 1, PSA 50.94, QED 0.62
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(CNc2ncccc2NC(=O)CS(C)(=O)=O)cc1
InChIKey: WIFFLOZHWDVEPJ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibitory constant against human Bradykinin receptor B1 expressed in chinese hamster ovary cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 453.52, ALogP 3.13, HBA 7, HBD 2, PSA 114.46, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc(N/C(S)=N/CCN3CCOCC3)cc2)cc1
InChIKey: AGWIDJSTPXEQIF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 513.67, ALogP 0.84, HBA 7, HBD 4, PSA 143.19, QED 0.22
Compound (SMILES): Cc1[nH]c2nc(N)nc(O)c2c1Sc1ccc(C(F)(F)F)cc1
InChIKey: HYBYGJYSGVUEQU-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory concentration against human thymidylate synthase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 340.33, ALogP 3.72, HBA 5, HBD 3, PSA 87.82, QED 0.66
Compound (SMILES): Cc1[nH]c2nc(N)nc(O)c2c1Sc1ccc(C#N)cc1
InChIKey: MUGHEODXAJBTPA-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory concentration against human thymidylate synthase
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 297.34, ALogP 2.58, HBA 6, HBD 3, PSA 111.61, QED 0.67
Compound (SMILES): NCCCC(=O)N1N=C(c2ccccc2Cl)CC1c1cccc(O)c1
InChIKey: BVXNJSBORGGKPJ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: In vitro inhibitory concentration towards kinesin spindle protein activity of ATP hydrolysis in the presence of microtubules measured by ATPase assay (n=3)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 357.84, ALogP 3.46, HBA 4, HBD 2, PSA 78.92, QED 0.86
Compound (SMILES): O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(n3cnc4ccccc4c3=O)CC2)[C@@H](c2ccccc2)C1
InChIKey: XIFCSFGJWSMGDJ-GHQLXFMHSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed on CHO cell membranes
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 528.7, ALogP 4.78, HBA 6, HBD 1, PSA 78.67, QED 0.48
Compound (SMILES): CC(=O)N1N=C(c2ccccc2)CC1c1cccc(O)c1
InChIKey: FCMQVVJFUPUMDJ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: In vitro inhibitory concentration towards kinesin spindle protein activity of ATP hydrolysis in the presence of microtubules measured by ATPase assay (n=3)
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 280.33, ALogP 3.09, HBA 3, HBD 1, PSA 52.9, QED 0.92
Compound (SMILES): CN1N=C(c2ccccc2Cl)CC1c1cccc(O)c1
InChIKey: SNXRUDTUCMQUPT-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: In vitro inhibitory concentration towards kinesin spindle protein activity of ATP hydrolysis in the presence of microtubules measured by ATPase assay (n=3)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 286.76, ALogP 3.83, HBA 3, HBD 1, PSA 35.83, QED 0.91
Compound (SMILES): COC(=O)N1N=C(c2ccccc2Cl)CC1c1cccc(O)c1
InChIKey: WBRLLGZJHHRNMD-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: In vitro inhibitory concentration towards kinesin spindle protein activity of ATP hydrolysis in the presence of microtubules measured by ATPase assay (n=3)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 330.77, ALogP 3.96, HBA 4, HBD 1, PSA 62.13, QED 0.91
Compound (SMILES): O=C(Nc1ccc(Sc2ccccc2)cc1)O[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1
InChIKey: XBOHHLSXMQFYCZ-JWQCQUIFSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 445.59, ALogP 5.49, HBA 5, HBD 1, PSA 54.46, QED 0.54
Compound (SMILES): CC(=O)N1N=C(c2cc(F)ccc2F)C[C@H]1c1cccc(O)c1
InChIKey: YLSHULIHKQRKEM-KRWDZBQOSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP by ATPase assay
Measurement: IC50 = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 316.31, ALogP 3.37, HBA 3, HBD 1, PSA 52.9, QED 0.92
Compound (SMILES): Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(C(O)c3cncn3Cc3ccc(C#N)cc3)ccc21
InChIKey: JQPMKMQOWQNMQV-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 480.96, ALogP 5.06, HBA 6, HBD 1, PSA 83.84, QED 0.38
Compound (SMILES): Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(Cn3cncc3Cn3ccc(C#N)c3)ccc21
InChIKey: CXXIJFIKGRRAOQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 453.93, ALogP 4.83, HBA 6, HBD 0, PSA 68.54, QED 0.38
Compound (SMILES): CC(C)Oc1cncc(C[C@@H]2[C@H](OC(=O)Nc3ccc(Br)cc3)C3CCN2CC3)c1
InChIKey: CARRWJUSEIIVSB-FGZHOGPDSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 7016 nM (pChEMBL 5.150000095367432)
Descriptors: MW 474.4, ALogP 4.89, HBA 5, HBD 1, PSA 63.69, QED 0.65
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3cccnc3c2)cc1
InChIKey: YWLRBYKZWBQMBB-AREMUKBSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Concentration required to inhibit renin activity by 50%
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 527.62, ALogP 4.61, HBA 7, HBD 1, PSA 82.15, QED 0.27
Compound (SMILES): Cc1nn(Cc2ccccc2)c(=O)c2nc(C)n3nc(-c4ccc5c(c4)OCO5)cc3c12
InChIKey: XZIUXFVCNKLXLD-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human Phosphodiesterase 5 (n=2-3)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 425.45, ALogP 3.5, HBA 8, HBD 0, PSA 83.54, QED 0.44
Compound (SMILES): O=C(O)c1cccnc1C(=O)Nc1nnc(S)s1
InChIKey: OHFQZMYLKLMFLG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 282.31, ALogP 1.17, HBA 7, HBD 3, PSA 105.07, QED 0.58
Compound (SMILES): CCCCCCCCCCCCNS(=O)(=O)NO
InChIKey: XMCHJADZFFTWQW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 280.43, ALogP 2.72, HBA 3, HBD 3, PSA 78.43, QED 0.36
Compound (SMILES): O=C(Nc1ccccc1)N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1
InChIKey: XJMWSIAJCSHRJK-RTBURBONSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 336.44, ALogP 2.91, HBA 3, HBD 2, PSA 57.26, QED 0.9
Compound (SMILES): O=C(NCc1ccc(Br)cc1)N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1
InChIKey: SXGBEPFLZNFYPU-WOJBJXKFSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 429.36, ALogP 3.35, HBA 3, HBD 2, PSA 57.26, QED 0.77
Compound (SMILES): CCN1C(=O)c2nc(C#Cc3ccccc3)n(Cc3ccc(OC)cc3)c2N2C[C@@H](Cc3ccccc3)N=C12
InChIKey: RKWAXJGGLXQNDQ-AREMUKBSSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human phosphodiesterase 5
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 515.62, ALogP 4.6, HBA 6, HBD 0, PSA 62.96, QED 0.35
Compound (SMILES): CCN1C(=O)c2c(nc(I)n2Cc2ccc(O)cc2)N2C[C@@H](Cc3ccccc3)N=C12
InChIKey: WDDNZKWYOKDFLX-QGZVFWFLSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human phosphodiesterase 5
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 527.37, ALogP 3.5, HBA 6, HBD 1, PSA 73.96, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Br)cc1)OC1CN2CCC1CC2
InChIKey: SLJMPDGIEKZJAU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 325.21, ALogP 3.09, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)O[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1
InChIKey: WQAMKZUPBNDBAR-JWQCQUIFSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 429.52, ALogP 5.13, HBA 5, HBD 1, PSA 63.69, QED 0.59
Compound (SMILES): COc1ccc(Cn2cnc3c(-c4ccco4)nc(N)nc32)cc1
InChIKey: LCUMBBXSKKIJQK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition constant against human Adenosine A2a receptor using [3H]-SCH- 58261 as radioligand expressed in HEK cell membranes
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 321.34, ALogP 2.73, HBA 7, HBD 1, PSA 91.99, QED 0.62
Compound (SMILES): CC(C)c1ccc(Cn2cnc3c(-c4ccco4)nc(N)nc32)cc1
InChIKey: HDTZXVISASWKGX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition constant against human Adenosine A2a receptor using [3H]-SCH- 58261 as radioligand expressed in HEK cell membranes
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 333.4, ALogP 3.84, HBA 6, HBD 1, PSA 82.76, QED 0.61
Compound (SMILES): O=C(Nc1cccc(Br)c1)N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1
InChIKey: WDCXLHAUHFGKOF-RTBURBONSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 415.33, ALogP 3.67, HBA 3, HBD 2, PSA 57.26, QED 0.8
Compound (SMILES): COc1ccccc1NC(=O)N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1
InChIKey: POIZEQOOLWQOTB-UYAOXDASSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 366.46, ALogP 2.92, HBA 4, HBD 2, PSA 66.49, QED 0.85
Compound (SMILES): Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(Cn3cncc3Cc3ccc(C#N)cc3)ccc21
InChIKey: PHPWMLQIAMSLPU-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 464.96, ALogP 5.57, HBA 5, HBD 0, PSA 63.61, QED 0.34
Compound (SMILES): N#Cc1cn(Cc2cncn2Cc2ccc3c(c2)OCO3)cc1-c1cccc2ccccc12
InChIKey: SKJCGFAZESXJPB-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 432.48, ALogP 5.2, HBA 6, HBD 0, PSA 65, QED 0.38
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)c1cc2ccccc2o1
InChIKey: OXKRFEWMSWPKKV-WIYYLYMNSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 361.44, ALogP 3.26, HBA 4, HBD 1, PSA 58.37, QED 0.77
Compound (SMILES): COCc1nc2c(=O)n(Cc3ccccc3)nc(C)c2c2cc(-c3ccccc3)nn12
InChIKey: NEQGKLJDKQBDSR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human Phosphodiesterase 5 (n=2-3)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 411.46, ALogP 3.61, HBA 7, HBD 0, PSA 74.31, QED 0.44
Compound (SMILES): CCC(=O)Nc1cccnc1NCc1ccc(-c2ccccc2C(=O)OC)cc1
InChIKey: WAGUQNWLJMFJLS-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibitory constant against human Bradykinin receptor B1 expressed in chinese hamster ovary cells
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 389.46, ALogP 4.5, HBA 5, HBD 2, PSA 80.32, QED 0.58
Compound (SMILES): CN1CCN(CC/N=C(\S)Nc2ccc(S(=O)(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)CC1
InChIKey: YEBUIVWYFDFDGC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 512.68, ALogP 1.08, HBA 7, HBD 4, PSA 137.2, QED 0.24
Compound (SMILES): Cc1[nH]c2nc(N)nc(O)c2c1Sc1cccc(Cl)c1
InChIKey: WVSMRDSPDWTDFJ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory concentration against human thymidylate synthase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 306.78, ALogP 3.36, HBA 5, HBD 3, PSA 87.82, QED 0.68
Compound (SMILES): CN(C)c1ccc(NC(=O)N[C@@H]2C3CCN(CC3)[C@@H]2Cc2cccnc2)cc1
InChIKey: PLBRJYVRNDEBQU-NHCUHLMSSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 379.51, ALogP 2.97, HBA 4, HBD 2, PSA 60.5, QED 0.84
Compound (SMILES): CCN1C(=O)c2c(nc(C#Cc3ccccc3)n2Cc2ccc(O)cc2)N2C[C@@H](Cc3ccccc3)N=C12
InChIKey: DATBCDYXHPVZMS-RUZDIDTESA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human phosphodiesterase 5
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 501.59, ALogP 4.3, HBA 6, HBD 1, PSA 73.96, QED 0.41
Compound (SMILES): O=S(=O)(Cc1ccccc1)N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1
InChIKey: FABPHEMNEIEYMS-WOJBJXKFSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 8839 nM (pChEMBL 5.050000190734863)
Descriptors: MW 371.51, ALogP 2.21, HBA 4, HBD 1, PSA 62.3, QED 0.85
Compound (SMILES): COc1ccc(CNC(=O)CN(CC(=O)NCCc2ccccc2)C(=O)CNC(=O)c2cccc(I)c2)cc1
InChIKey: DDPUPDYFHDWQRO-UHFFFAOYSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition constant against AICAR formyltransferase
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 642.49, ALogP 2.53, HBA 5, HBD 3, PSA 116.84, QED 0.25
Compound (SMILES): O=C(Nc1ccc(Br)cc1)O[C@@H]1C2CCN(CC2)[C@@H]1Cc1cc2ccccc2o1
InChIKey: BBPOVMZPUSFZHL-IFMALSPDSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 8388 nM (pChEMBL 5.079999923706055)
Descriptors: MW 455.35, ALogP 5.45, HBA 4, HBD 1, PSA 54.71, QED 0.57
Compound (SMILES): Nc1nc(-c2ccco2)c2ncn(Cc3cc4c(cc3Cl)OCO4)c2n1
InChIKey: FZABPMWAXZBSBJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition constant against human Adenosine A2a receptor using [3H]-SCH- 58261 as radioligand expressed in HEK cell membranes
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 369.77, ALogP 3.1, HBA 8, HBD 1, PSA 101.22, QED 0.59
Compound (SMILES): O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CCCn3cnc4ccccc43)CC2)[C@@H](c2ccccc2)C1
InChIKey: OJLKWDKIHVBWDG-AARCXHMLSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed on CHO cell membranes
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 542.77, ALogP 6.28, HBA 5, HBD 1, PSA 61.6, QED 0.33
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccc(Cl)s1
InChIKey: DEOMFWBIPHAVQN-YSZBQJHXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor alpha by displacement of [3H]dexamethasone
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 428.96, ALogP 6.21, HBA 4, HBD 1, PSA 38.05, QED 0.54
Compound (SMILES): Cc1c(OCCCCOc2ccc3ccc(=O)oc3c2)ccc(C(=O)CC(C)C)c1O
InChIKey: NBPPGKVCXHKGCL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGluR2 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced thallium flux incubated for 2.5 mins prior to glutamate addition measured after 2.5 mins by GIRK assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.49, ALogP 5.27, HBA 6, HBD 1, PSA 85.97, QED 0.27
Compound (SMILES): CC(=O)C(=O)[C@H](O)CO
InChIKey: UYTRITJAZOPLCZ-SCSAIBSYSA-N
Target: Autoinducer 2-binding periplasmic protein LuxP (SINGLE PROTEIN), Vibrio harveyi
UniProt: P54300
Assay: Agonist activity at Vibrio harveyi LuxP receptor
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 132.12, ALogP -1.5, HBA 4, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): CCC[C@@H]1CN2C(=N1)N(CC)C(=O)c1[nH]c(Cc3ccccc3)nc12
InChIKey: LTGJJULPHZEBHN-CQSZACIVSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human phosphodiesterase 5
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 337.43, ALogP 2.82, HBA 4, HBD 1, PSA 64.59, QED 0.91
Compound (SMILES): CCN1C(=O)c2[nH]c(Cc3ccccc3)nc2N2C[C@@H](C(C)C)N=C12
InChIKey: ZYMVUEJYXCLQEA-AWEZNQCLSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human phosphodiesterase 5
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 337.43, ALogP 2.68, HBA 4, HBD 1, PSA 64.59, QED 0.93
Compound (SMILES): C/C(=C\C(=O)N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)c1ccccc1
InChIKey: BHMFKHWVYBKHMM-PDDXGAPOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 361.49, ALogP 3.31, HBA 3, HBD 1, PSA 45.23, QED 0.83
Compound (SMILES): O=S(=O)(N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)c1ccc(Br)cc1
InChIKey: IVHLIDRSUFCKEE-RTBURBONSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 8088 nM (pChEMBL 5.090000152587891)
Descriptors: MW 436.38, ALogP 2.83, HBA 4, HBD 1, PSA 62.3, QED 0.78
Compound (SMILES): Cc1nn(Cc2ccccc2)c(=O)c2nc(Cc3ccncc3)n3nc(-c4ccccc4)cc3c12
InChIKey: IREGKIQNBXIMOI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human Phosphodiesterase 5 (n=2-3)
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 458.53, ALogP 4.45, HBA 7, HBD 0, PSA 77.97, QED 0.38
Compound (SMILES): NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O
InChIKey: UOZODPSAJZTQNH-LSWIJEOBSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 615.63, ALogP -8.86, HBA 19, HBD 13, PSA 347.32, QED 0.11
Compound (SMILES): NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O
InChIKey: SKKLOUVUUNMCJE-FQSMHNGLSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH overexpressed in Escherichia coli DH10B cells assessed as incorporation of [3H] in the product after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 483.52, ALogP -7.33, HBA 15, HBD 11, PSA 288.4, QED 0.17
Compound (SMILES): NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: SBUJHOSQTJFQJX-NOAMYHISSA-N
Target: Gap junction beta-2 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P29033
Assay: Inhibition of recombinant human Cx26 expressed in Escherichia coli LB2003 assessed as reduction in cell growth measured after 18 hrs
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 484.5, ALogP -7.29, HBA 15, HBD 11, PSA 282.61, QED 0.17
Compound (SMILES): CCC(CC)c1nc2c(=O)n(Cc3ccccc3)nc(C)c2c2cc(-c3ccccc3)nn12
InChIKey: AJVZZYHKOLMQRM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human Phosphodiesterase 5 (n=2-3)
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 437.55, ALogP 5.37, HBA 6, HBD 0, PSA 65.08, QED 0.36
Compound (SMILES): Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(Cn3cncc3C(O)c3ccc(C#N)cc3)ccc21
InChIKey: AABNDRWQEYTFGH-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 480.96, ALogP 5.06, HBA 6, HBD 1, PSA 83.84, QED 0.38
Compound (SMILES): O=C1Oc2ccccc2/C1=C\c1cc(O)c(O)c(O)c1
InChIKey: GWOXHXZCZOHVPQ-BJMVGYQFSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibitory concentration against DNA topoisomerase II activity
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 270.24, ALogP 2.26, HBA 5, HBD 3, PSA 86.99, QED 0.32
Compound (SMILES): CC(=O)N1N=C(c2cccc(Cl)c2)CC1c1ccccc1
InChIKey: ZBUCZGHIOYWIFJ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: In vitro inhibitory concentration towards kinesin spindle protein activity of ATP hydrolysis in the presence of microtubules measured by ATPase assay (n=3)
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 298.77, ALogP 4.04, HBA 2, HBD 0, PSA 32.67, QED 0.82
Compound (SMILES): CC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccccc1
InChIKey: IRNSDCUGDAVGDQ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: In vitro inhibitory concentration towards kinesin spindle protein activity of ATP hydrolysis in the presence of microtubules measured by ATPase assay (n=3)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 298.77, ALogP 4.04, HBA 2, HBD 0, PSA 32.67, QED 0.82
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1
InChIKey: NTAZIMVJXVIOMB-RTBURBONSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 404.44, ALogP 3.93, HBA 3, HBD 2, PSA 57.26, QED 0.81
Compound (SMILES): CCN1C(=O)c2nc(Br)n(Cc3ccccc3)c2N2C[C@@H](Cc3ccccc3)N=C12
InChIKey: JZSDTKDKNKBXAK-GOSISDBHSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human phosphodiesterase 5
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 464.37, ALogP 3.96, HBA 5, HBD 0, PSA 53.73, QED 0.57
Compound (SMILES): CCN1C(=O)c2c(nc(C#Cc3ccccc3)n2Cc2ccc(OC)cc2)N2C[C@@H](Cc3ccccc3)N=C12
InChIKey: BGXDBYWYEHSLAU-AREMUKBSSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human phosphodiesterase 5
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 515.62, ALogP 4.6, HBA 6, HBD 0, PSA 62.96, QED 0.35
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1cc2ccccc2s1
InChIKey: JDLFGDLBJAKKML-XCRWMPKNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at human glucocorticoid receptor in C57BI/6 mouse peritoneal exudate cells assessed as repression of mouse IL6
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 444.58, ALogP 6.71, HBA 4, HBD 1, PSA 38.05, QED 0.38
Compound (SMILES): Cc1nn(Cc2ccccc2)c(=O)c2nc(/C=C/C(=O)O)n3nc(-c4ccccc4)cc3c12
InChIKey: HYCUNYJNLLCAOX-OUKQBFOZSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human Phosphodiesterase 5 (n=2-3)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 437.46, ALogP 3.56, HBA 7, HBD 1, PSA 102.38, QED 0.42
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(CNc2ncccc2NC(=O)CC#N)cc1
InChIKey: VKNGHGBRYLNJDI-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibitory constant against human Bradykinin receptor B1 expressed in chinese hamster ovary cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 400.44, ALogP 4, HBA 6, HBD 2, PSA 104.11, QED 0.58
Compound (SMILES): CCCn1c(S)nnc1-c1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: PFAVBKOMTMUFME-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory constant against human Carbonic anhydrase IX
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 393.92, ALogP 4.13, HBA 6, HBD 1, PSA 64.85, QED 0.66
Compound (SMILES): O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(n3nnc4ccccc43)CC2)[C@@H](c2ccccc2)C1
InChIKey: QISMFKACLOKXEM-IHTKTJBKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed on CHO cell membranes
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 501.68, ALogP 4.82, HBA 6, HBD 1, PSA 74.49, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2ccn3c(n2)nc2c3c(=O)n(C)c(=O)n2C)CC1
InChIKey: XIXQLRQXQQAYSG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Ability to bind to central serotonin 5-hydroxytryptamine 1A receptor in vitro in hippocampus of the rat brain using [3H]8-OH-DPAT radioligand
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 478.56, ALogP 0.91, HBA 11, HBD 1, PSA 101.93, QED 0.39
Compound (SMILES): Nc1nc(-c2ccco2)c2ncn(-c3ccccc3)c2n1
InChIKey: VEZSQJIGMFDZRT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition constant against human Adenosine A2a receptor using [3H]-SCH- 58261 as radioligand expressed in HEK cell membranes
Measurement: Ki = 68.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 277.29, ALogP 2.66, HBA 6, HBD 1, PSA 82.76, QED 0.61