lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCc2cc(SC[C@H](N)C(=O)O)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl.Cl
InChIKey: NMDBCNQDKLIISO-FZMMWMHASA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1 dopamine receptor expressed in Ltk fibroblast cells after 60 mins by liquid scintillation counter
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 386.47, ALogP 2.35, HBA 6, HBD 4, PSA 107.02, QED 0.47
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(C3=CN4CCC3CC4)c[nH]c2c1)c1cccs1
InChIKey: PUKZZAMNYRPICC-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 inhibition of conversion of [3H]-L-arginine to [3H]-L-citrulline after 45 mins by liquid scintillation counting
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 348.48, ALogP 4.73, HBA 3, HBD 3, PSA 54.91, QED 0.47
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=N)c4cccs4)cc23)CC1.Cl.Cl
InChIKey: XYPVGYCYOBGRRQ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline
Measurement: IC50 = 58200 nM (pChEMBL 4.239999771118164)
Descriptors: MW 338.48, ALogP 4.08, HBA 3, HBD 2, PSA 57.41, QED 0.56
Compound (SMILES): CN1CCCC1CCN1CCCCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: GLTYEGWWGPSILR-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS expressed in baculovirus infected insect sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.58, ALogP 4.81, HBA 4, HBD 2, PSA 42.36, QED 0.58
Compound (SMILES): CNCCN1CCCCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: YCCHIFURGKPFSX-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS expressed in baculovirus infected insect sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.49, ALogP 3.55, HBA 4, HBD 3, PSA 51.15, QED 0.58
Compound (SMILES): CCOc1ccc(Cc2nc3cc(NC(=N)c4cccs4)ccc3n2CCN(CC)CC)cc1.Cl.Cl
InChIKey: NMXHCRDZUHHHIS-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS 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 = 55200 nM (pChEMBL 4.260000228881836)
Descriptors: MW 475.66, ALogP 5.87, HBA 6, HBD 2, PSA 66.17, QED 0.21
Compound (SMILES): CCOc1ccc(Cc2nc3cc(NC(=N)c4cccs4)ccc3n2CCN(C)C)cc1.Cl.Cl
InChIKey: JMUPYDMGBZGWBE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK-293 cells by scintillation counting
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 447.61, ALogP 5.09, HBA 6, HBD 2, PSA 66.17, QED 0.28
Compound (SMILES): CCOc1ccc(Cc2nc3ccc(NC(=N)c4cccs4)cc3n2CCN(CC)CC)cc1.Cl.Cl
InChIKey: VKTJRMMBXRNWQU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK-293 cells by scintillation counting
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 475.66, ALogP 5.87, HBA 6, HBD 2, PSA 66.17, QED 0.21
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(c1)CCCN2CCNCCO)c1cccs1
InChIKey: DWBUYGIIRPXMBQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS 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 = 32900 nM (pChEMBL 4.480000019073486)
Descriptors: MW 344.48, ALogP 2.52, HBA 5, HBD 4, PSA 71.38, QED 0.35
Compound (SMILES): CCN(C)C(=O)Oc1cccc2c1C(CCN)CN2.Cl.Cl
InChIKey: HXCNBQIDVPCYMI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using butylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 263.34, ALogP 2, HBA 4, HBD 2, PSA 67.59, QED 0.87
Compound (SMILES): Cl.Cl.O=C(Nc1ccccc1)[C@H]1N[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: HAMGHYBKCRCASJ-VGTQSYHLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain devoid of cerebellum
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 473.57, ALogP 2.31, HBA 6, HBD 4, PSA 94.06, QED 0.54
Compound (SMILES): Cl.Cl.O=C(NCc1ccccc1)[C@H]1N[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: AUNISBXKXZKPDX-KSABRONXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain devoid of cerebellum
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 487.6, ALogP 1.98, HBA 6, HBD 4, PSA 94.06, QED 0.52
Compound (SMILES): CN1[C@H](C(=O)Nc2ccccc2)[C@]2(O)CC[C@]13[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5.Cl.Cl
InChIKey: OZORIWXCEQGHED-KSABRONXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain devoid of cerebellum
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 487.6, ALogP 2.65, HBA 6, HBD 3, PSA 85.27, QED 0.62
Compound (SMILES): COc1ccc2c(=O)c3cc(CN4CCN(Cc5ccccc5)CC4)ccc3oc2c1.Cl.Cl
InChIKey: MQERJIWGUFTZIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 1671 nM (pChEMBL 5.78000020980835)
Descriptors: MW 414.51, ALogP 4.27, HBA 5, HBD 0, PSA 45.92, QED 0.46
Compound (SMILES): CCN[C@H]1C[C@H]2C[C@@](c3cccc(O)c3)(C1)[C@H](C)CN2CCCc1ccccc1.Cl.Cl
InChIKey: VMZGEVKTRJHXRF-ZYQPZWKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 3.35 nM (pChEMBL 8.470000267028809)
Descriptors: MW 392.59, ALogP 4.75, HBA 3, HBD 2, PSA 35.5, QED 0.71
Compound (SMILES): Cl.Cl.NCCP(=O)(O)CC[C@H](N)C(=O)O
InChIKey: XHMRCWCLKCSHQQ-XRIGFGBMSA-N
Target: Glutamine synthetase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A9C5
Assay: Binding affinity towards glutamine synthetase
Measurement: Ki = 13001.7 nM (pChEMBL 4.889999866485596)
Descriptors: MW 210.17, ALogP -0.98, HBA 4, HBD 4, PSA 126.64, QED 0.42
Compound (SMILES): CCCCCCCCCCCCCNC1CCNCC1.Cl.Cl
InChIKey: CSAOYVCWOYRRTO-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(o) subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P09471
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha o1
Measurement: EC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 282.52, ALogP 4.64, HBA 2, HBD 2, PSA 24.06, QED 0.48
Compound (SMILES): CCNc1nc2c(Cc3cccnc3)c(C)c(O)c(C)c2s1.Cl.Cl
InChIKey: GWNFRONRTTYAMJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Tested for inhibitory activity against 5-lipoxygenase in microsome of RBL-1 cells
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 313.43, ALogP 4.04, HBA 5, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): Cc1cc(O)cc(C)c1CC(N)C(=O)NCc1nc(O)c(CNC(=O)C(N)Cc2c(C)cc(O)cc2C)nc1C.Cl.Cl
InChIKey: GPDVNRULAZKNBV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was tested for Opioid receptor mu 1 agonism in isolated tissues from guinea pig ileum
Measurement: IC50 = 1695 nM (pChEMBL 5.769999980926514)
Descriptors: MW 550.66, ALogP 1.51, HBA 9, HBD 7, PSA 196.71, QED 0.2
Compound (SMILES): COc1cc2c(cc1OC)CC(CC1CCN(CCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)CC1)C2.Cl.Cl.Cl
InChIKey: UNPYJKUHYOWCTE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's assay
Measurement: IC50 = 72.7 nM (pChEMBL 7.139999866485596)
Descriptors: MW 548.17, ALogP 7.1, HBA 5, HBD 1, PSA 46.62, QED 0.29
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: Displacement of radiolabeled dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 346.86, ALogP 2.99, HBA 4, HBD 1, PSA 64.15, QED 0.93
Compound (SMILES): Cc1[nH]c(-c2ccccn2)cc1C(=O)NCCCN1CCN(c2cccc(Cl)c2Cl)CC1.Cl.Cl.Cl.Cl
InChIKey: VVNJPSKWLPMSHV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 472.42, ALogP 4.63, HBA 4, HBD 2, PSA 64.26, QED 0.49
Compound (SMILES): Cl.Cl.c1cncc(C2CC3CCN2CC3)c1
InChIKey: PIUNXHHZRIUBOV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-6/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9R0W9
Assay: Displacement of [125I]-alpha-Conotoxin MII from alpha6beta2* nAChR in mouse olfactory tubercles, striatum and superior coliculus
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 188.27, ALogP 2.24, HBA 2, HBD 0, PSA 16.13, QED 0.67
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 560.48, ALogP 3.48, HBA 8, HBD 2, PSA 92.09, QED 0.46
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4ccccc4)n(-c4ccccc4)c3C)CC2)c1C.Cl.Cl
InChIKey: GQROKINCBADIKJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
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, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS expressed in Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline by radiometric method
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
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, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS expressed in Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline by radiometric method
Measurement: IC50 = 95100 nM (pChEMBL 4.019999980926514)
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, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS expressed in Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline by radiometric method
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
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, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS 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 = 1800 nM (pChEMBL 5.75)
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, 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 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: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
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, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.46, ALogP 3.99, HBA 3, HBD 2, PSA 57.41, QED 0.56
Compound (SMILES): CCOc1ccc(Cc2nc3cc(NC(=N)c4ccsc4)ccc3n2CCN(CC)CC)cc1.Cl.Cl
InChIKey: MBYCWDOYSWELHL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK-293 cells by scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK-293 cells by scintillation counting
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS 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 = 46500 nM (pChEMBL 4.329999923706055)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of recombinant human nNOS 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 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 326.47, ALogP 3.3, HBA 4, HBD 3, PSA 51.15, QED 0.6
Compound (SMILES): COc1ccc2c(c1OCCNC[C@@H]1COc3ccccc3O1)NCC2.Cl.Cl
InChIKey: WNDMPEJJAWXNBF-QCUBGVIVSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human alpha-1B adrenoreceptor expressed in CHO cells after 30 mins
Measurement: Ki = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 356.42, ALogP 2.47, HBA 6, HBD 2, PSA 60.98, 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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.371 nM (pChEMBL 9.430000305175781)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 7.55 nM (pChEMBL 8.119999885559082)
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, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli using L-arginine as substrate assessed as NO production by hemoglobin capture assay
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 309.39, ALogP 3.33, HBA 3, HBD 2, PSA 50.94, QED 0.69
Compound (SMILES): COC[C@H](C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1
InChIKey: DCUCWQYSNMLTSW-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
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)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 glucokinase (unknown origin)
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 450.5, ALogP 3.07, HBA 7, HBD 2, PSA 105.92, QED 0.55
Compound (SMILES): CCn1ccc2cc(-c3ccc4oc(Nc5ccccc5)nc4c3)ccc21
InChIKey: ISUJNJHQIOHFBL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in HEK293 cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorimetric assay
Measurement: IC50 = 586 nM (pChEMBL 6.230000019073486)
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 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to serotonin 5-HT1D receptor (unknown origin) by PDSP assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in human HEK293 cells using Ac-NH-GGK(Ac)-AMC as substrate after 180 mins by fluorescence assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in human HEK293 cells using Ac-NH-GGK(Ac)-AMC as substrate after 180 mins by fluorescence assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in human HEK293 cells using Ac-NH-GGK(Ac)-AMC as substrate after 180 mins by fluorescence assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in human HEK293 cells using Ac-NH-GGK(Ac)-AMC as substrate after 180 mins by fluorescence assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in human HEK293 cells using Ac-NH-GGK(Ac)-AMC as substrate after 180 mins by fluorescence assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in human HEK293 cells using Ac-NH-GGK(Ac)-AMC as substrate after 180 mins by fluorescence assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in human HEK293 cells using Ac-NH-GGK(Ac)-AMC as substrate after 180 mins by fluorescence assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in human HEK293 cells using Ac-NH-GGK(Ac)-AMC as substrate after 180 mins by fluorescence assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in human HEK293 cells using Ac-NH-GGK(Ac)-AMC as substrate after 180 mins by fluorescence assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in human HEK293 cells using Ac-NH-GGK(Ac)-AMC as substrate after 180 mins by fluorescence assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
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 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 = 150 nM (pChEMBL 6.820000171661377)
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 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 = 60 nM (pChEMBL 7.21999979019165)
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 = 15260 nM (pChEMBL 4.820000171661377)
Descriptors: MW 340.41, ALogP 3.54, HBA 5, HBD 2, PSA 76.14, QED 0.74
Compound (SMILES): O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1
InChIKey: GDVRVPIXWXOKQO-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 = 6 nM (pChEMBL 8.220000267028809)
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 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 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 368.42, ALogP 3.02, HBA 5, HBD 4, PSA 122.03, QED 0.55
Compound (SMILES): O=C(NCc1cccc(F)c1)Nc1nc(-c2ccncc2)cs1
InChIKey: OMTODGNXVHOPIA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 328.37, ALogP 3.67, HBA 4, HBD 2, PSA 66.91, QED 0.77
Compound (SMILES): COc1cc2ccccc2nc1COc1ccc(-c2nn(C)cc2-c2ccncc2)cc1
InChIKey: DMJIVIUKEVILJD-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human recombinant PDE3B assessed reduction in [3H]cAMP hydrolysis preincubated with enzyme for 5 mins prior to substrate addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 82700 nM (pChEMBL 4.079999923706055)
Descriptors: MW 422.49, ALogP 5.28, HBA 6, HBD 0, PSA 62.06, QED 0.37
Compound (SMILES): COc1cc(COc2ccc(-c3nn(C)cc3-c3ccncc3)cc2)nc2ccccc12
InChIKey: BAKYRZWLXMZDHC-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human recombinant PDE3B assessed reduction in [3H]cAMP hydrolysis preincubated with enzyme for 5 mins prior to substrate addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 422.49, ALogP 5.28, HBA 6, HBD 0, PSA 62.06, QED 0.37
Compound (SMILES): COc1ccc2nc(COc3ccc(-c4nn(C)cc4-c4ccncc4)cc3)ccc2c1
InChIKey: BXQCPJKMAVAOIN-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human recombinant PDE3B assessed reduction in [3H]cAMP hydrolysis preincubated with enzyme for 5 mins prior to substrate addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 9750 nM (pChEMBL 5.010000228881836)
Descriptors: MW 422.49, ALogP 5.28, HBA 6, HBD 0, PSA 62.06, QED 0.37
Compound (SMILES): N#Cc1ccc(OCC2(O)CCN(S(=O)(=O)c3ccc(Cl)cc3Cl)CC2)cc1F
InChIKey: RHZOBQUFIPYJNS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in BHK or HEK MSR2 cells assessed as inhibition of TRPV4 agonist GSK634775 (EC80)-induced response incubated for 10 mins
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 459.33, ALogP 3.6, HBA 5, HBD 1, PSA 90.63, QED 0.74
Compound (SMILES): N#Cc1ccc(OCC2(O)CCN(S(=O)(=O)c3ccc(Cl)cc3Cl)CC2)cc1
InChIKey: MNTWNPZVEDQTQO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1
Measurement: IC50 > 3900 nM (pChEMBL 5.408999919891357)
Descriptors: MW 441.34, ALogP 3.46, HBA 5, HBD 1, PSA 90.63, QED 0.77
Compound (SMILES): N#Cc1ccc(OCC2(O)CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C2)cc1F
InChIKey: RZAIRBXIVAVGHE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of dofetilide binding to human ERG
Measurement: IC50 = 9670 nM (pChEMBL 5.010000228881836)
Descriptors: MW 431.27, ALogP 2.82, HBA 5, HBD 1, PSA 90.63, QED 0.79
Compound (SMILES): C[C@@H](O)CN1CCC(=O)N(Cc2ccccc2)CCC(=O)N(CCc2c[nH]c3ccccc23)CC(=O)N(CCCCN)CCC1=O
InChIKey: RKFZBPUNVSZXTD-HHHXNRCGSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-somatostatin from human sst5 receptor after 2 hrs by beta scintillation counting analysis
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 632.81, ALogP 2.53, HBA 6, HBD 3, PSA 143.28, QED 0.28
Compound (SMILES): C[C@@H](O)CN1CCC(=O)N(Cc2ccccc2)CCC(=O)N(CCc2c[nH]c3ccccc23)CCC(=O)N(CCCCN)CCC1=O
InChIKey: CFQNIMHZPDPNQN-MUUNZHRXSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-somatostatin from human sst5 receptor after 2 hrs by beta scintillation counting analysis
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 646.83, ALogP 2.92, HBA 6, HBD 3, PSA 143.28, QED 0.27
Compound (SMILES): C[C@@H](O)CN1CCC(=O)N(Cc2ccccc2)CCC(=O)N(Cc2ccccc2)CCC(=O)N(CCc2c[nH]c3ccccc23)CC(=O)N(CCCCN)CCC1=O
InChIKey: QEOXEVGKIRZJDO-PGUFJCEWSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-somatostatin from human sst3 receptor after 2 hrs by beta scintillation counting analysis
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 794.01, ALogP 3.95, HBA 7, HBD 3, PSA 163.59, QED 0.17
Compound (SMILES): C[C@@H](O)CN1CCC(=O)N(Cc2ccccc2)CCC(=O)N(Cc2ccccc2)CCC(=O)N(CCc2c[nH]c3ccccc23)CCC(=O)N(CCCCN)CCC1=O
InChIKey: DIOYVLVEKIRKSJ-PSXMRANNSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-somatostatin from human sst3 receptor after 2 hrs by beta scintillation counting analysis
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 808.04, ALogP 4.34, HBA 7, HBD 3, PSA 163.59, QED 0.17
Compound (SMILES): COC(=O)CCN(Cc1ccccc1)C(=O)CCN(C[C@@H](C)O)C(=O)CCN(CCCCN)C(=O)CN(CCc1c[nH]c2ccccc12)C(=O)CCN(Cc1ccccc1)C(C)=O
InChIKey: FVHNWIDPRCSQPU-DIPNUNPCSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-somatostatin from human sst4 receptor after 2 hrs by beta scintillation counting analysis
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 868.09, ALogP 4.13, HBA 9, HBD 3, PSA 189.89, QED 0.06
Compound (SMILES): COC(=O)CCN(Cc1ccccc1)C(=O)CCN(C[C@@H](C)O)C(=O)CCN(CCCCN)C(=O)CCN(CCc1c[nH]c2ccccc12)C(=O)CCN(Cc1ccccc1)C(C)=O
InChIKey: KXNLUXKSHXOTOL-KXQOOQHDSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-somatostatin from human sst3 receptor after 2 hrs by beta scintillation counting analysis
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 882.12, ALogP 4.52, HBA 9, HBD 3, PSA 189.89, QED 0.05
Compound (SMILES): COc1cccc(CNC(=O)N(C)c2nc(-c3ccncc3)cs2)c1
InChIKey: DPJRGWXPXGPHGL-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 354.44, ALogP 3.56, HBA 5, HBD 1, PSA 67.35, QED 0.76
Compound (SMILES): C[C@@H](NC(=O)Nc1nc(-c2ccncc2)cs1)c1ccccc1
InChIKey: MQYQXIHEKOMMHJ-GFCCVEGCSA-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 324.41, ALogP 4.09, HBA 4, HBD 2, PSA 66.91, QED 0.76
Compound (SMILES): O=C(Nc1nc(-c2ccncc2)cs1)N[C@H](CO)c1ccccc1
InChIKey: OQORIVHBMBWOAH-CQSZACIVSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 340.41, ALogP 3.06, HBA 5, HBD 3, PSA 87.14, QED 0.67
Compound (SMILES): NC(=O)[C@@H](NC(=O)Nc1nc(-c2ccncc2)cs1)c1ccccc1
InChIKey: LIJVDSICFNWJFS-AWEZNQCLSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 353.41, ALogP 2.55, HBA 5, HBD 3, PSA 110, QED 0.65
Compound (SMILES): C[C@@H](NC(=O)Nc1nc(-c2ccncc2)cs1)c1cccc(F)c1
InChIKey: BZMYCBISXGQOME-LLVKDONJSA-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 342.4, ALogP 4.23, HBA 4, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): C[C@@H](NC(=O)Nc1nc(-c2ccncc2)cs1)c1cccc(Cl)c1
InChIKey: ZZOWQPSBJUXHCA-LLVKDONJSA-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 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 358.85, ALogP 4.74, HBA 4, HBD 2, PSA 66.91, QED 0.71
Compound (SMILES): C[C@H](NC(=O)Nc1nc(-c2ccncc2)cs1)c1ccccc1
InChIKey: MQYQXIHEKOMMHJ-LBPRGKRZSA-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 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 324.41, ALogP 4.09, HBA 4, HBD 2, PSA 66.91, QED 0.76
Compound (SMILES): COC[C@H](NC(=O)Nc1nc(-c2ccncc2)cs1)c1ccccc1
InChIKey: OTQBWQLVWMNWBE-HNNXBMFYSA-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 354.44, ALogP 3.71, HBA 5, HBD 2, PSA 76.14, QED 0.71