lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(-c2cncc(C3CC4CCC3N4)c2)c1.Cl.Cl
InChIKey: HYGBUGDXNGPMEY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]iodoMLA from alpha-7 nAChR in rat cerebral cortex
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 280.37, ALogP 3.37, HBA 3, HBD 1, PSA 34.15, QED 0.94
Compound (SMILES): COc1cc2c(cc1OC)CC(CC1CCN(CCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)CC1)C2.Cl.Cl.Cl
InChIKey: UNPYJKUHYOWCTE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE by Ellman's assay
Measurement: IC50 = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 548.17, ALogP 7.1, HBA 5, HBD 1, PSA 46.62, QED 0.29
Compound (SMILES): CN1C[C@@H]2CN(c3cccnc3)C[C@@H]2C1.Cl.Cl
InChIKey: CRPSMLNCKYZQTG-HVNHDPPXSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 203.29, ALogP 1.08, HBA 3, HBD 0, PSA 19.37, QED 0.68
Compound (SMILES): Cc1cccc(-c2ccc(N3C[C@H]4CN(C)C[C@H]4C3)nn2)c1.Cl.Cl
InChIKey: BOVXRCKEDIDZSS-TYIJTUDGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 294.4, ALogP 2.45, HBA 4, HBD 0, PSA 32.26, QED 0.85
Compound (SMILES): Cl.Cl.Cl.Cn1cnc(C(=O)N(Cc2cccc(Cl)c2)[C@H]2CC[C@@H](N)CC2)c1
InChIKey: ZVZMRARBCRQHQT-COZJCMDMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp study
Measurement: IC50 = 65600 nM (pChEMBL 4.179999828338623)
Descriptors: MW 346.86, ALogP 2.99, HBA 4, HBD 1, PSA 64.15, QED 0.93
Compound (SMILES): CN(CCCNCc1ccc2cccnc2c1O)CCCNc1c2c(nc3ccccc13)CCCC2.Cl.Cl
InChIKey: BUYIDKYYSKZKBE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's reaction
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 483.66, ALogP 5.28, HBA 6, HBD 3, PSA 73.31, QED 0.25
Compound (SMILES): Cc1[nH]c(-c2ccccn2)cc1C(=O)NCCCN1CCN(c2cccc(Cl)c2Cl)CC1.Cl.Cl.Cl.Cl
InChIKey: VVNJPSKWLPMSHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C expressed in CHOK1 cells
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 472.42, ALogP 4.63, HBA 4, HBD 2, PSA 64.26, QED 0.49
Compound (SMILES): Cl.Cl.Nc1nc(-c2ccccc2)c2c(n1)-c1cc(CN3CCCC3)ccc1C2=O
InChIKey: OZLJWOGGBNLITC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at adenosine A1 receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 356.43, ALogP 3.53, HBA 5, HBD 1, PSA 72.11, QED 0.61
Compound (SMILES): CN(CCCNCc1cc(Cl)c2cccnc2c1O)CCCNc1c2c(nc3ccccc13)CCCC2.Cl.Cl.Cl
InChIKey: CWBQFHRXNBUSKW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's reaction
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 518.11, ALogP 5.93, HBA 6, HBD 3, PSA 73.31, QED 0.21
Compound (SMILES): Cl.Cl.Nc1cccc(C[C@H]2CNC[C@@H]2O)n1
InChIKey: CRKXUSBNGBTXRF-VZIDAPDWSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS
Measurement: Ki = 25240 nM (pChEMBL 4.599999904632568)
Descriptors: MW 193.25, ALogP -0.21, HBA 4, HBD 3, PSA 71.17, QED 0.61
Compound (SMILES): Cl.Cl.c1cncc(C2CC3CCN2CC3)c1
InChIKey: PIUNXHHZRIUBOV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Mus musculus
UniProt: P49582
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in C57BL/6J mouse hippocampal membrane
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 188.27, ALogP 2.24, HBA 2, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): COc1cccc(N2CCN(CCCCn3cnc4c(cnc5ccccc54)c3=O)CC2)c1.Cl.Cl
InChIKey: MQSXPCWSWXIYNH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 443.55, ALogP 3.56, HBA 7, HBD 0, PSA 63.49, QED 0.32
Compound (SMILES): Cc1nc(C(=O)NCC(O)CN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccc2c(c1)OCCO2.Cl.Cl.Cl.Cl
InChIKey: KLHMHYDSNNINBR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 94.3 nM (pChEMBL 7.03000020980835)
Descriptors: MW 560.48, ALogP 3.48, HBA 8, HBD 2, PSA 92.09, QED 0.46
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2ccn(CCCN3CCCC3)c2c1)c1cccs1
InChIKey: VYEXWSNMEIENDS-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of recombinant human eNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 352.51, ALogP 4.23, HBA 4, HBD 1, PSA 46.55, QED 0.53
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4ccccc4)n(-c4ccccc4)c3C)CC2)c1C.Cl.Cl
InChIKey: GQROKINCBADIKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 193.4 nM (pChEMBL 6.710000038146973)
Descriptors: MW 507.68, ALogP 5.41, HBA 5, HBD 1, PSA 53.4, QED 0.32
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(CCCNC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)c2C)CC1.Cl.Cl.Cl
InChIKey: JYUAHTUNBVFGGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 1506 nM (pChEMBL 5.820000171661377)
Descriptors: MW 528.1, ALogP 5.75, HBA 5, HBD 1, PSA 53.4, QED 0.3
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)c(C)n1-c1ccccc1OC.Cl.Cl
InChIKey: HLJSHTGLXJFIPU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 503.69, ALogP 4.7, HBA 6, HBD 1, PSA 62.63, QED 0.41
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(CC(O)CNC(=O)c2nc(C)n(-c3cccc(Cl)c3)c2C)CC1.Cl.Cl.Cl.Cl
InChIKey: HHKSZLSPNQMMEM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 556.5 nM (pChEMBL 6.25)
Descriptors: MW 516.47, ALogP 4.02, HBA 6, HBD 2, PSA 73.63, QED 0.5
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3nc(C)n(-c4ccc(F)cc4)c3C)CC2)c1C.Cl.Cl
InChIKey: OEVPCXMTWJIQHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 323.7 nM (pChEMBL 6.489999771118164)
Descriptors: MW 463.6, ALogP 4.19, HBA 5, HBD 1, PSA 53.4, QED 0.53
Compound (SMILES): CN1CCCC(n2ccc3cc(NC(=N)c4cccs4)ccc32)CC1.Cl.Cl
InChIKey: DFZYLTGCFLZQQY-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS expressed in Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline by radiometric method
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 352.51, ALogP 4.8, HBA 4, HBD 2, PSA 44.05, QED 0.53
Compound (SMILES): COc1ccccc1-n1c(C)nc(C(=O)NCC(O)CN2CCN(c3cccc(Cl)c3C)CC2)c1C.Cl.Cl.Cl
InChIKey: IXWZIHDBVQYVSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 512.05, ALogP 3.37, HBA 7, HBD 2, PSA 82.86, QED 0.48
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3nc(C)n(-c4ccccc4)c3C)CC2)c1C.Cl.Cl
InChIKey: SVYQLZGVECCISN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 445.61, ALogP 4.05, HBA 5, HBD 1, PSA 53.4, QED 0.56
Compound (SMILES): CCCn1c(C)nc(C(=O)NCC(O)CN2CCN(c3cccc(C)c3C)CC2)c1C.Cl.Cl
InChIKey: RVDGYYJVZIZWPA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.59, ALogP 2.44, HBA 6, HBD 2, PSA 73.63, QED 0.68
Compound (SMILES): CCc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccccc1.Cl.Cl.Cl.Cl
InChIKey: QKKGTZYAXGQHHZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 500.47, ALogP 4.99, HBA 5, HBD 1, PSA 53.4, QED 0.44
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)nc(-c2ccccc2)n1-c1ccccc1.Cl.Cl.Cl.Cl
InChIKey: CGWQHMXRAWXWKF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 548.52, ALogP 6.1, HBA 5, HBD 1, PSA 53.4, QED 0.27
Compound (SMILES): COc1ccccc1-n1c(C)nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1C.Cl.Cl.Cl.Cl
InChIKey: FYYYKBVBZNOVGT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 516.47, ALogP 4.75, HBA 6, HBD 1, PSA 62.63, QED 0.44
Compound (SMILES): CN(C)CCCn1ccc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: XAYVRNOELPCVSG-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS expressed in Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline by radiometric method
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 326.47, ALogP 4.09, HBA 4, HBD 2, PSA 44.05, QED 0.53
Compound (SMILES): CN1CCC[C@@H]1CCn1ccc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: YWJUSXRUAHBENQ-ZEECNFPPSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS expressed in Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline by radiometric method
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 352.51, ALogP 4.62, HBA 4, HBD 2, PSA 44.05, QED 0.52
Compound (SMILES): CNC(=N)NCCC[C@H](N)C(=O)O.Cl.Cl
InChIKey: QENBDYJOOYWVEV-XRIGFGBMSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS expressed in Sf9 cells assessed as inhibition of conversion of [3H]-L-arginine to [3H]-L-citrulline after 45 mins by liquid scintillation counting
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 188.23, ALogP -1.08, HBA 3, HBD 5, PSA 111.23, QED 0.21
Compound (SMILES): CN1CCC(N2CCCc3cc(NC(=N)c4cccs4)ccc32)CC1.Cl.Cl
InChIKey: SXTUVGROIIVATB-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS expressed in baculovirus infected Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 42700 nM (pChEMBL 4.369999885559082)
Descriptors: MW 354.52, ALogP 4.03, HBA 4, HBD 2, PSA 42.36, QED 0.65
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(c1)CCCN2C1CCNCC1)c1cccs1
InChIKey: ZCBRBLDHBXTQSQ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS expressed in baculovirus infected Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.5, ALogP 3.69, HBA 4, HBD 3, PSA 51.15, QED 0.59
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc(NC(=N)c4cccs4)cc23)CC1.Cl.Cl
InChIKey: ZPFLTZZTKXDRFH-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 336.46, ALogP 3.99, HBA 3, HBD 2, PSA 57.41, QED 0.56
Compound (SMILES): CC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(NCCCCCCCNc4c5c(nc6ccccc46)CCCC5)c3[C@@H](C1)C2.Cl.Cl.Cl
InChIKey: ATQFEISZXNXEOD-XDFFCZIVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 579.23, ALogP 9.79, HBA 4, HBD 2, PSA 49.84, QED 0.15
Compound (SMILES): CCOc1ccc(Cc2nc3cc(NC(=N)c4ccsc4)ccc3n2CCN(CC)CC)cc1.Cl.Cl
InChIKey: MBYCWDOYSWELHL-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 475.66, ALogP 5.87, HBA 6, HBD 2, PSA 66.17, QED 0.21
Compound (SMILES): CCOc1ccc(Cc2nc3cc(NC(C)=N)ccc3n2CCN(CC)CC)cc1.Cl.Cl
InChIKey: FQLBXPUMCRWVDC-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.56, ALogP 4.78, HBA 5, HBD 2, PSA 66.17, QED 0.38
Compound (SMILES): CCNCCN1CCCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: GGLSOESEHXIHJF-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS expressed in Sf9 cells assessed as reduction in conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins by radiometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.49, ALogP 3.55, HBA 4, HBD 3, PSA 51.15, QED 0.43
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(c1)CCN2C1CCCNC1)c1cccs1
InChIKey: WAIKTIFJOLZDCZ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of recombinant human eNOS expressed in baculovirus-infected Sf9 cells assessed as conversion of [3H]-larginine to [3H]-L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 326.47, ALogP 3.3, HBA 4, HBD 3, PSA 51.15, QED 0.6
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCC(F)(F)CC1.Cl.Cl
InChIKey: NZQYLUWUDLRUBT-LYHVUQJVSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of human recombinant N-terminal His-tagged XIAP protein BIR3 domain (252 to 356 amino acid residues) using biotinylated-Smac as substrate after overnight incubation by HTRF assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 561.67, ALogP 2.22, HBA 6, HBD 3, PSA 103.01, QED 0.47
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CC(F)(F)CN2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCC(F)(F)CC1.Cl.Cl
InChIKey: GRYIXOZOLFTCEB-XBEDFABESA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of human recombinant N-terminal His-tagged XIAP protein BIR3 domain (252 to 356 amino acid residues) using biotinylated-Smac as substrate after overnight incubation by HTRF assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 597.65, ALogP 2.46, HBA 6, HBD 3, PSA 103.01, QED 0.42
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@@H]1CCC(=O)c2ccccc21)C1CCCCC1.Cl.Cl
InChIKey: RTJWJNKDXKNCMV-UMCKCDGNSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of human recombinant N-terminal His-tagged XIAP protein BIR3 domain (252 to 356 amino acid residues) using biotinylated-Smac as substrate after overnight incubation by HTRF assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 537.71, ALogP 2.17, HBA 6, HBD 3, PSA 110.85, QED 0.49
Compound (SMILES): COc1ccc2c(c1OCCNC[C@@H]1COc3ccccc3O1)NCC2.Cl.Cl
InChIKey: WNDMPEJJAWXNBF-QCUBGVIVSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human alpha-1D adrenoreceptor expressed in CHO cells after 30 mins
Measurement: Ki = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 356.42, ALogP 2.47, HBA 6, HBD 2, PSA 60.98, QED 0.74
Compound (SMILES): CC(C)c1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1.Cl.Cl
InChIKey: KLLZZBCNCOVHMC-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO-2 in Sprague-Dawley rat brain microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas chromatography analysis
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 333.48, ALogP 4.8, HBA 3, HBD 0, PSA 21.06, QED 0.67
Compound (SMILES): Cl.Cl.N#Cc1cccc(Cn2c(CN3CCCC3)nc3ccccc32)c1
InChIKey: LHCYBWUYMHJLFH-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO-2 in Sprague-Dawley rat brain microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas chromatography analysis
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.41, ALogP 3.55, HBA 4, HBD 0, PSA 44.85, QED 0.74
Compound (SMILES): Cl.Cl.N#Cc1ccccc1Cn1c(CN2CCCC2)nc2ccccc21
InChIKey: CFOCXMAURSQWOA-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO-2 in Sprague-Dawley rat brain microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas chromatography analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 316.41, ALogP 3.55, HBA 4, HBD 0, PSA 44.85, QED 0.74
Compound (SMILES): C[C@@H]1CN(CCCc2ccccc2)[C@H]2C[C@H](N(C)CC3CC3)C[C@]1(c1cccc(O)c1)C2.Cl.Cl
InChIKey: DJOXPWCORVJOEF-UZHKHKMISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 9.04 nM (pChEMBL 8.039999961853027)
Descriptors: MW 432.65, ALogP 5.48, HBA 3, HBD 1, PSA 26.71, QED 0.6
Compound (SMILES): CN[C@H]1C[C@H]2C[C@@](c3cccc(O)c3)(C1)[C@H](C)CN2CCCc1ccccc1.Cl.Cl
InChIKey: XEZDTNPNVDUMNH-MQPHJAPDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 378.56, ALogP 4.36, HBA 3, HBD 2, PSA 35.5, QED 0.78
Compound (SMILES): C[C@@H]1CN(CCCc2ccccc2)[C@H]2C[C@H](NCC3CC3)C[C@]1(c1cccc(O)c1)C2.Cl.Cl
InChIKey: KFUVRHVRNVTSSY-IPQXLIFSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 43.2 nM (pChEMBL 7.369999885559082)
Descriptors: MW 418.63, ALogP 5.14, HBA 3, HBD 2, PSA 35.5, QED 0.62
Compound (SMILES): Cl.Cl.Nc1ccc2ccc(CCNCCc3cccc(F)c3)cc2n1
InChIKey: LZYBXWBUECDVSZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli using L-arginine as substrate assessed as NO production by hemoglobin capture assay
Measurement: Ki = 11160 nM (pChEMBL 4.949999809265137)
Descriptors: MW 309.39, ALogP 3.33, HBA 3, HBD 2, PSA 50.94, QED 0.69
Compound (SMILES): N#Cc1cccc(-c2nc(N)c3cc(CN4CCC(F)CC4)sc3n2)c1
InChIKey: VNMVGOWYLMWQSX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 367.45, ALogP 3.75, HBA 6, HBD 1, PSA 78.83, QED 0.76
Compound (SMILES): N#Cc1cccc(-c2nc(N)c3cc(CN4CCCC(F)(F)C4)sc3n2)c1
InChIKey: ZRNPRCBPMIHYCN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 385.44, ALogP 4.04, HBA 6, HBD 1, PSA 78.83, QED 0.74
Compound (SMILES): N#Cc1cccc(-c2nc(N)c3cc(CN4CCSCC4)sc3n2)c1
InChIKey: YCHMESNXFSLLRN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 367.5, ALogP 3.36, HBA 7, HBD 1, PSA 78.83, QED 0.76
Compound (SMILES): N#Cc1cccc(-c2nc(N)c3cc(CN4CC=CCC4)sc3n2)c1
InChIKey: BIXBUGXIDIEPGI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 347.45, ALogP 3.57, HBA 6, HBD 1, PSA 78.83, QED 0.73
Compound (SMILES): N#Cc1cccc(-c2nc(N)c3cc(CN4CCCC4)sc3n2)c1
InChIKey: XAJHCZJNDNZUFV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 335.44, ALogP 3.41, HBA 6, HBD 1, PSA 78.83, QED 0.79
Compound (SMILES): C[C@@H]1CN(Cc2cc3c(N)nc(-c4cccc(C#N)c4)nc3s2)C[C@H](C)O1
InChIKey: GNNIDQWFVPVSBY-BETUJISGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 379.49, ALogP 3.42, HBA 7, HBD 1, PSA 88.06, QED 0.75
Compound (SMILES): N#Cc1ccccc1-c1nc(N)c2cc(CN3CCC(F)CC3)sc2n1
InChIKey: PSCRTJGQNSAVHU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 367.45, ALogP 3.75, HBA 6, HBD 1, PSA 78.83, QED 0.76
Compound (SMILES): N#Cc1ccc(-c2nc(N)c3cc(CN4CCC(F)CC4)sc3n2)cc1
InChIKey: LLSVDVIGFICOOZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 8430 nM (pChEMBL 5.070000171661377)
Descriptors: MW 367.45, ALogP 3.75, HBA 6, HBD 1, PSA 78.83, QED 0.76
Compound (SMILES): N#Cc1ccc(-c2nc(N)c3cc(CN4CC=CCC4)sc3n2)cc1
InChIKey: NWQCURNMEYVHSM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 347.45, ALogP 3.57, HBA 6, HBD 1, PSA 78.83, QED 0.73
Compound (SMILES): N#Cc1ccc(-c2nc(N)c3cc(CN4CC=CC4)sc3n2)cc1
InChIKey: OPEZERINHDFXCD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 333.42, ALogP 3.18, HBA 6, HBD 1, PSA 78.83, QED 0.74
Compound (SMILES): Nc1nc(-c2cccc(C(F)(F)F)c2)nc2sc(CN3CC=CC3)cc12
InChIKey: LXMMASHDRNGXEL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 376.41, ALogP 4.33, HBA 5, HBD 1, PSA 55.04, QED 0.69
Compound (SMILES): Nc1nc(-c2cccc(C(F)(F)F)c2)nc2sc(CN3CCC(F)CC3)cc12
InChIKey: UMNXUNOTCQHTKC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 410.44, ALogP 4.89, HBA 5, HBD 1, PSA 55.04, QED 0.62
Compound (SMILES): Nc1nc(-c2ccc(C(F)(F)F)cc2)nc2sc(CN3CCC(F)CC3)cc12
InChIKey: CEDCRUAELANTLC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 410.44, ALogP 4.89, HBA 5, HBD 1, PSA 55.04, QED 0.62
Compound (SMILES): Nc1nc(-c2ccccc2C(F)(F)F)nc2sc(CN3CCC(F)CC3)cc12
InChIKey: OBQPCNCRGWNZJC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 410.44, ALogP 4.89, HBA 5, HBD 1, PSA 55.04, QED 0.62
Compound (SMILES): CS(=O)(=O)c1cccc(-c2nc(N)c3cc(CN4CCC(F)CC4)sc3n2)c1
InChIKey: ZAJPWJCBUPHEPN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 420.54, ALogP 3.28, HBA 7, HBD 1, PSA 89.18, QED 0.7
Compound (SMILES): Nc1nc(-c2cccc([N+](=O)[O-])c2)nc2sc(CN3CCC(F)CC3)cc12
InChIKey: JGSSXUYKSAJDAS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 387.44, ALogP 3.78, HBA 7, HBD 1, PSA 98.18, QED 0.54
Compound (SMILES): CN(C)C(=O)c1cccc(-c2nc(N)c3cc(CN4CCC(F)CC4)sc3n2)c1
InChIKey: LBWAFIRGJIWRIW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 413.52, ALogP 3.58, HBA 6, HBD 1, PSA 75.35, QED 0.71
Compound (SMILES): COc1cccc(-c2nc(N)c3cc(CN4CCC(F)CC4)sc3n2)c1
InChIKey: QWQFGAWZZRDXJZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 372.47, ALogP 3.88, HBA 6, HBD 1, PSA 64.27, QED 0.75
Compound (SMILES): COc1cccc(-c2nc(N)c3cc(CN4CCOCC4)sc3n2)c1
InChIKey: JTJVQXRKECVAJS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 356.45, ALogP 2.78, HBA 7, HBD 1, PSA 73.5, QED 0.77
Compound (SMILES): COc1cccc(-c2nc(N)c3cc(CN4CCCC(F)(F)C4)sc3n2)c1
InChIKey: IUBYJIUUGRQPSE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 390.46, ALogP 4.18, HBA 6, HBD 1, PSA 64.27, QED 0.72
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(C(F)(F)F)cc(C(F)(F)F)c12
InChIKey: SBMHJHSFJKIETP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 EROD activity expressed in Escherichia coli JM109 assessed as inhibition of de-ethylation of 7-ethoxyresorufin to resorufin by spectrofluorometric analysis
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 345.25, ALogP 4.77, HBA 3, HBD 0, PSA 30.71, QED 0.6
Compound (SMILES): COc1ccc(C=O)cc1COc1c(Cl)cc(Cl)cc1Cl
InChIKey: OUOCMYLFNSTZGI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 EROD activity expressed in Escherichia coli JM109 assessed as inhibition of de-ethylation of 7-ethoxyresorufin to resorufin by spectrofluorometric analysis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 345.61, ALogP 5.05, HBA 3, HBD 0, PSA 35.53, QED 0.71
Compound (SMILES): N#CC1=C(N)Oc2c(ccc3ccccc23)C1c1ccc2c(c1)OCC2
InChIKey: OCAYOGDDVLHBDH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 EROD activity expressed in Escherichia coli JM109 assessed as inhibition of de-ethylation of 7-ethoxyresorufin to resorufin by spectrofluorometric analysis
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 340.38, ALogP 3.99, HBA 4, HBD 1, PSA 68.27, QED 0.73
Compound (SMILES): C(=N/n1cnnc1)\c1ccc(-c2cccc3ccccc23)o1
InChIKey: HRAUSGJSKUTSRK-KEBDBYFISA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 EROD activity expressed in Escherichia coli JM109 assessed as inhibition of de-ethylation of 7-ethoxyresorufin to resorufin by spectrofluorometric analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 288.31, ALogP 3.57, HBA 5, HBD 0, PSA 56.21, QED 0.54
Compound (SMILES): CN1C(=O)/C(=C2\NC(=S)NC2=O)c2cc(Br)ccc21
InChIKey: JIZAIBMMXIEWHB-HJWRWDBZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 EROD activity expressed in Escherichia coli JM109 assessed as inhibition of de-ethylation of 7-ethoxyresorufin to resorufin by spectrofluorometric analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 338.19, ALogP 1.14, HBA 3, HBD 2, PSA 61.44, QED 0.55
Compound (SMILES): Brc1ccc2c3c(cccc13)-c1nc3ccccc3nc1-2
InChIKey: HWGCZFYFWKIEAK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 EROD activity expressed in Escherichia coli JM109 assessed as inhibition of de-ethylation of 7-ethoxyresorufin to resorufin by spectrofluorometric analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 333.19, ALogP 5.19, HBA 2, HBD 0, PSA 25.78, QED 0.39
Compound (SMILES): O=[N+]([O-])c1ccc2nc3c(nc2c1)-c1cccc2cccc-3c12
InChIKey: VYNABXPWCQGLHT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 EROD activity expressed in Escherichia coli JM109 assessed as inhibition of de-ethylation of 7-ethoxyresorufin to resorufin by spectrofluorometric analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 299.29, ALogP 4.34, HBA 4, HBD 0, PSA 68.92, QED 0.34
Compound (SMILES): COC[C@H](C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1
InChIKey: DCUCWQYSNMLTSW-AWEZNQCLSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Inhibition of RAR alpha (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.55, ALogP 4, HBA 8, HBD 1, PSA 103.82, QED 0.51
Compound (SMILES): COC[C@H](C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nc(C)ns2)c1
InChIKey: NXWJQVBBXSGVOG-ZDUSSCGKSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 477.56, ALogP 3.71, HBA 9, HBD 1, PSA 116.71, QED 0.5
Compound (SMILES): C[C@@H](CO)Oc1cc(Oc2ccc(C(=O)N(C)C)cc2)cc(C(=O)Nc2ccn(C)n2)c1
InChIKey: XOAHBZSSFWLDFT-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.48, ALogP 2.93, HBA 7, HBD 2, PSA 105.92, QED 0.56
Compound (SMILES): C[C@@H](CO)Oc1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(C(=O)Nc2ccn(C)n2)c1
InChIKey: KNTJSHYACOBPAA-INIZCTEOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as formation of glucose-6-phosphate by G6PDH/NADP coupled assay
Measurement: EC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 450.5, ALogP 3.07, HBA 7, HBD 2, PSA 105.92, QED 0.55
Compound (SMILES): COC[C@H](C)Oc1cc(Oc2ccc(C(=O)N(C)C)cc2)cc(C(=O)Nc2cc[nH]n2)c1
InChIKey: KVGFQVIQIPUWBE-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 95000 nM (pChEMBL 4.021999835968018)
Descriptors: MW 438.48, ALogP 3.57, HBA 6, HBD 2, PSA 105.78, QED 0.53
Compound (SMILES): CCn1ccc2cc(-c3ccc4oc(Nc5ccccc5)nc4c3)ccc21
InChIKey: ISUJNJHQIOHFBL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Reversible inhibition of full length human FAAH assessed as inhibition of 3[H]-anandamide hydrolysis preincubated for 3 hrs measured after 15 mins post substrate addition by cell-based assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 353.43, ALogP 6.21, HBA 4, HBD 1, PSA 42.99, QED 0.42
Compound (SMILES): CN1CCC2C(C1)c1cccc3c1N2c1ccccc1CS3
InChIKey: YVENIGOVHPMTDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to serotonin 5-HT1B receptor (unknown origin) by PDSP assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 308.45, ALogP 4.23, HBA 3, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(COc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)cc1
InChIKey: RGIXMSXCHQWNPC-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 expressed in Sf21 insect cells using Ac-NH-GGK(Ac)-AMC as substrate after 180 mins by fluorescence assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 540.42, ALogP 6.55, HBA 6, HBD 3, PSA 102.16, QED 0.2
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(NC(=O)c4ccc(C(=O)Nc5ccccc5N)s4)ccc23)c1
InChIKey: ZOSHHOIGUVHIJR-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 expressed in Sf21 insect cells using Ac-NH-GGK(Ac)-AMC as substrate after 180 mins by fluorescence assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 504.58, ALogP 5.5, HBA 7, HBD 4, PSA 122.03, QED 0.18
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(NC(=O)c4ccc(C(=O)Nc5ccccc5N)nc4)ccc23)c1
InChIKey: WHXCYVUSVRUZHI-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 expressed in Sf21 insect cells using Ac-NH-GGK(Ac)-AMC as substrate after 180 mins by fluorescence assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 499.53, ALogP 4.84, HBA 7, HBD 4, PSA 134.92, QED 0.19
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(NC(=O)c4ccc(C(=O)Nc5ccccc5N)cc4)ccc23)c1
InChIKey: YADIGKCHRAOMOI-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 expressed in Sf21 insect cells using Ac-NH-GGK(Ac)-AMC as substrate after 180 mins by fluorescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 498.55, ALogP 5.44, HBA 6, HBD 4, PSA 122.03, QED 0.18
Compound (SMILES): C#Cc1cccc(Nc2ncnc3ccc(NC(=O)c4ccc(C(=O)Nc5ccccc5N)s4)cc23)c1
InChIKey: WTJDUIBDNRCFPL-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 expressed in Sf21 insect cells using Ac-NH-GGK(Ac)-AMC as substrate after 180 mins by fluorescence assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 504.58, ALogP 5.5, HBA 7, HBD 4, PSA 122.03, QED 0.18
Compound (SMILES): C#Cc1cccc(Nc2ncnc3ccc(NC(=O)c4ccc(C(=O)Nc5ccccc5N)nc4)cc23)c1
InChIKey: WWOKSCYKKHLDQZ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 expressed in Sf21 insect cells using Ac-NH-GGK(Ac)-AMC as substrate after 180 mins by fluorescence assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 499.53, ALogP 4.84, HBA 7, HBD 4, PSA 134.92, QED 0.19
Compound (SMILES): C#Cc1cccc(Nc2ncnc3ccc(NC(=O)c4ccc(C(=O)Nc5ccccc5N)cc4)cc23)c1
InChIKey: FJXOZMGDPBTRIC-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 expressed in Sf21 insect cells using Ac-NH-GGK(Ac)-AMC as substrate after 180 mins by fluorescence assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 498.55, ALogP 5.44, HBA 6, HBD 4, PSA 122.03, QED 0.18
Compound (SMILES): C#Cc1cccc(Nc2ncnc3ccc(OCc4ccc(C(=O)Nc5ccccc5N)cc4)cc23)c1
InChIKey: SEVGOOROBLVJGK-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 expressed in Sf21 insect cells using Ac-NH-GGK(Ac)-AMC as substrate after 180 mins by fluorescence assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 485.55, ALogP 5.77, HBA 6, HBD 3, PSA 102.16, QED 0.2
Compound (SMILES): C#Cc1cccc(Nc2ncnc3ccc(S(=O)(=O)n4ccc(/C=C/C(=O)Nc5ccccc5N)c4)cc23)c1
InChIKey: UGEGMLHKJYPRKJ-JLHYYAGUSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 expressed in Sf21 insect cells using Ac-NH-GGK(Ac)-AMC as substrate after 180 mins by fluorescence assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 534.6, ALogP 4.63, HBA 8, HBD 3, PSA 132, QED 0.16
Compound (SMILES): C#Cc1cccc(Nc2ncnc3ccc(S(=O)(=O)n4ccc(/C=C/C(=O)NO)c4)cc23)c1
InChIKey: XGSCWZVQRNHENL-RMKNXTFCSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 expressed in Sf21 insect cells using Ac-NH-GGK(Ac)-AMC as substrate after 180 mins by fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 459.49, ALogP 2.91, HBA 8, HBD 3, PSA 126.21, QED 0.18
Compound (SMILES): O=C(NCc1ccccc1)Nc1nc(-c2ccncc2)cs1
InChIKey: VOAQKUJLXWZMLR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged ROCK2 (1 to 552) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 310.38, ALogP 3.53, HBA 4, HBD 2, PSA 66.91, QED 0.77
Compound (SMILES): COc1cccc(CNC(=O)Nc2nc(-c3ccncc3)cs2)c1
InChIKey: BDCUKYUIVYKXCQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged ROCK2 (1 to 552) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 340.41, ALogP 3.54, HBA 5, HBD 2, PSA 76.14, QED 0.74
Compound (SMILES): COc1ccccc1CNC(=O)Nc1nc(-c2ccncc2)cs1
InChIKey: YPASQEGHVZNZGD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged ROCK2 (1 to 552) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 340.41, ALogP 3.54, HBA 5, HBD 2, PSA 76.14, QED 0.74
Compound (SMILES): COc1ccc(CNC(=O)Nc2nc(-c3ccncc3)cs2)cc1
InChIKey: BHCICEQMPOQDHS-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition Assay: Attention was focused on exploring, in turn, the SAR around the phenyl ring A, branching and substitution at the benzylic position, urea linkage of 1aa, without varying the [4-(4-pyridinyl)-2-thiazolyl] terminus (FIG. 4). The [4-(4-pyridinyl)-2-thiazolyl] group was believed to act as a hinge-binding moiety with the nitrogen of the pyridyl H-bonding to the back bone NH of the hinge Met156, as seen in the crystal complex of ROCK1 with Fasudil (PDB ID 2ESM) (Jacobs, et al., The structure of dimeric ROCK I reveals the mechanism for ligand selectivity, J Biol Chem, 2006, 281:260-8).All compounds were systematically screened against ROCK1 and ROCK2. IC50 values were systematically determined only for compounds that inhibit 40% of ROCK1 kinase activities at 50 μM.
Measurement: IC50 = 36190 nM (pChEMBL 4.440000057220459)
Descriptors: MW 340.41, ALogP 3.54, HBA 5, HBD 2, PSA 76.14, QED 0.74
Compound (SMILES): Nc1cccc(CNC(=O)Nc2nc(-c3ccncc3)cs2)c1
InChIKey: PQGVJYYWZHMBEY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged ROCK2 (1 to 552) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 325.4, ALogP 3.11, HBA 5, HBD 3, PSA 92.93, QED 0.64
Compound (SMILES): O=C(NCc1cccc2[nH]ccc12)Nc1nc(-c2ccncc2)cs1
InChIKey: ZSDNTKDDFYFABB-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged ROCK2 (1 to 552) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 31100 nM (pChEMBL 4.510000228881836)
Descriptors: MW 349.42, ALogP 4.01, HBA 4, HBD 3, PSA 82.7, QED 0.52
Compound (SMILES): O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1
InChIKey: GDVRVPIXWXOKQO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of N-terminal GST-tagged ROCK1 (1 to 535) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 326.38, ALogP 3.23, HBA 5, HBD 3, PSA 87.14, QED 0.69
Compound (SMILES): O=C(NCc1ccccc1O)Nc1nc(-c2ccncc2)cs1
InChIKey: AAJJTYFYVYZEFM-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged ROCK2 (1 to 552) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 326.38, ALogP 3.23, HBA 5, HBD 3, PSA 87.14, QED 0.69
Compound (SMILES): O=C(NCc1ccc(O)cc1)Nc1nc(-c2ccncc2)cs1
InChIKey: APMUWHQDOKYMNK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged ROCK2 (1 to 552) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 326.38, ALogP 3.23, HBA 5, HBD 3, PSA 87.14, QED 0.69
Compound (SMILES): NC(=O)Nc1cccc(CNC(=O)Nc2nc(-c3ccncc3)cs2)c1
InChIKey: DIKDKRUREJXLMR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged ROCK2 (1 to 552) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 368.42, ALogP 3.02, HBA 5, HBD 4, PSA 122.03, QED 0.55
Compound (SMILES): CS(=O)(=O)Nc1cccc(CNC(=O)Nc2nc(-c3ccncc3)cs2)c1
InChIKey: RGEMRRIRNSUXOQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged ROCK2 (1 to 552) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 403.49, ALogP 2.9, HBA 6, HBD 3, PSA 113.08, QED 0.59
Compound (SMILES): CC(=O)Nc1cccc(CNC(=O)Nc2nc(-c3ccncc3)cs2)c1
InChIKey: SEBIPHAOUSNXEJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged ROCK2 (1 to 552) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 367.43, ALogP 3.49, HBA 5, HBD 3, PSA 96.01, QED 0.64