lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4cnn(C)c4)cc23)CC1
InChIKey: BVLYMIHOEUYZBL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prazosine from bovine alpha1A adrenoceptor expressed in BHK cells after 20 mins by scintillation counting analysis
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 388.49, ALogP 4.98, HBA 4, HBD 0, PSA 25.99, QED 0.49
Compound (SMILES): CN1CCC(c2cn(-c3ccncc3)c3ccc(-c4cnn(C)c4)cc23)CC1
InChIKey: XMBPANCBBSXJPB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prazosine from bovine alpha1A adrenoceptor expressed in BHK cells after 20 mins by scintillation counting analysis
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 371.49, ALogP 4.24, HBA 5, HBD 0, PSA 38.88, QED 0.54
Compound (SMILES): CN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4ccncc4)cc23)CC1
InChIKey: OPAXWXXUTHBWEX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prazosine from bovine alpha1A adrenoceptor expressed in BHK cells after 20 mins by scintillation counting analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 385.49, ALogP 5.64, HBA 3, HBD 0, PSA 21.06, QED 0.45
Compound (SMILES): CN1CCC(c2cn(-c3ccncc3)c3ccc(-c4ccncc4)cc23)CC1
InChIKey: IRZPPSVFNZCDTA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prazosine from bovine alpha1A adrenoceptor expressed in BHK cells after 20 mins by scintillation counting analysis
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 368.48, ALogP 4.9, HBA 4, HBD 0, PSA 33.95, QED 0.52
Compound (SMILES): CN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4cccnc4)cc23)CC1
InChIKey: PBWACSBTKWIXDQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prazosine from bovine alpha1A adrenoceptor expressed in BHK cells after 20 mins by scintillation counting analysis
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 385.49, ALogP 5.64, HBA 3, HBD 0, PSA 21.06, QED 0.45
Compound (SMILES): CN1CCC(c2cn(-c3ccncc3)c3ccc(-c4cccnc4)cc23)CC1
InChIKey: VECJPOGHJKAQGZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prazosine from bovine alpha1A adrenoceptor expressed in BHK cells after 20 mins by scintillation counting analysis
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 368.48, ALogP 4.9, HBA 4, HBD 0, PSA 33.95, QED 0.52
Compound (SMILES): CN1CCC(c2cn(-c3ccncc3)c3ccc(-c4cncnc4)cc23)CC1
InChIKey: OMRFHGXPJWNBFO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prazosine from bovine alpha1A adrenoceptor expressed in BHK cells after 20 mins by scintillation counting analysis
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 369.47, ALogP 4.29, HBA 5, HBD 0, PSA 46.84, QED 0.54
Compound (SMILES): CN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4nnn(C)n4)cc23)CC1
InChIKey: LSOSTOVOMJGNDT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prazosine from bovine alpha1A adrenoceptor expressed in BHK cells after 20 mins by scintillation counting analysis
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 390.47, ALogP 3.77, HBA 6, HBD 0, PSA 51.77, QED 0.53
Compound (SMILES): C[C@]1(O)C[C@@H](c2nc(-c3ccc(Cc4ccccc4)cc3)c3c(N)nccn32)C1
InChIKey: ZSKAHJMMVVSPKI-DQMBHMMVSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by biochemical assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 384.48, ALogP 4.2, HBA 5, HBD 2, PSA 76.44, QED 0.55
Compound (SMILES): C[C@]1(O)C[C@@H](c2nc(-c3ccc(C(F)(F)c4ccccc4)cc3)c3c(N)nccn32)C1
InChIKey: QXYZHRYXSNHAFM-PAVFIEEWSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by biochemical assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 420.46, ALogP 4.75, HBA 5, HBD 2, PSA 76.44, QED 0.5
Compound (SMILES): CC(O)(c1ccccc1)c1ccc(-c2nc([C@H]3C[C@@](C)(O)C3)n3ccnc(N)c23)cc1
InChIKey: MUKLAWDKMYGQSN-SYCAWANVSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by biochemical assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 414.51, ALogP 3.86, HBA 6, HBD 3, PSA 96.67, QED 0.47
Compound (SMILES): C[C@]1(O)C[C@@H](c2nc(-c3ccc(Oc4ccccc4)c(F)c3F)c3c(N)nccn32)C1
InChIKey: FWPDHEGEIREWNE-VIUNLEPASA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by biochemical assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 422.44, ALogP 4.68, HBA 6, HBD 2, PSA 85.67, QED 0.5
Compound (SMILES): COc1cc(Oc2ccccc2)ccc1-c1nc([C@H]2C[C@@](C)(O)C2)n2ccnc(N)c12
InChIKey: PILAMBNAJPBLFA-RWXRFDSASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 416.48, ALogP 4.41, HBA 7, HBD 2, PSA 94.9, QED 0.5
Compound (SMILES): C[C@]1(O)C[C@@H](c2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccn32)C1
InChIKey: HSWGURQVLUMRPB-PAVFIEEWSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: AlphaScreen Assay: Compounds of the invention were tested for ACK1 inhibition activity. 1 uL compounds prepared at 15× in 4 mM DMSO were combined with 9 uL ATP solution in assay buffer containing 50 mM Hepes, 1% glycerol, 1.665 mM MnCl2 and Poly-(GT)-Biotin (Cisbio #61GT0BLD, 1:1500 dilution) in ProxiPlate-384 Plus plate (PerkinElmer #6008280). Final DMSO concentration was 0.25% with an ATP final concentration of 100 uM. The reaction was started by adding 5 uL ACK1 solution (Carna, 15 pg/uL final in assay) in an enzyme buffer containing 50 mM Hepes, 0.24 mM EGTA, 0.024% Brij-35, 3 mM DTT, 0.01% BSA. Reaction was allowed to occur for 20 min., shaking, at RT. Anti PT66 acceptor beads and Streptavidin donor beads (PerkinElmer #6760602R) were prepared by adding each at 1:160 dilution in a detection buffer containing 25 mM Tris-HCl, 250 mM NaCl, 100 mM EDTA, 0.25% BSA. Prepared beads were added to assay plate at 5 uL well and allowed to incubate protected from light, shaking, for 2 hrs at RT. Plates were read on AlphaQuest reader.
Measurement: IC50 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 386.46, ALogP 4.4, HBA 6, HBD 2, PSA 85.67, QED 0.54
Compound (SMILES): C[C@]1(O)C[C@@H](c2nc(-c3ccc(C(=O)c4ccccc4)c(F)c3)c3c(N)nccn32)C1
InChIKey: MUNBTKWJRGKPKZ-ONEIWYMKSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by biochemical assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 416.46, ALogP 3.98, HBA 6, HBD 2, PSA 93.51, QED 0.49
Compound (SMILES): COc1cc(-c2nc([C@H]3C[C@@](C)(O)C3)n3ccnc(N)c23)ccc1C(=O)c1ccccc1
InChIKey: RJJHSJYURZSXQW-CKQQTVSASA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by biochemical assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 428.49, ALogP 3.85, HBA 7, HBD 2, PSA 102.74, QED 0.47
Compound (SMILES): C[C@]1(O)C[C@@H](c2nc(-c3ccc(C(=O)c4ccccc4)cc3F)c3c(N)nccn32)C1
InChIKey: SZXPNKVJYHCENL-ONEIWYMKSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by biochemical assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 416.46, ALogP 3.98, HBA 6, HBD 2, PSA 93.51, QED 0.49
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3ccc(Oc4ccccc4F)cc3)c12
InChIKey: KDHIGBRXWJKTJH-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: AlphaScreen Assay: Compounds of the invention were tested for ACK1 inhibition activity. 1 uL compounds prepared at 15× in 4 mM DMSO were combined with 9 uL ATP solution in assay buffer containing 50 mM Hepes, 1% glycerol, 1.665 mM MnCl2 and Poly-(GT)-Biotin (Cisbio #61GT0BLD, 1:1500 dilution) in ProxiPlate-384 Plus plate (PerkinElmer #6008280). Final DMSO concentration was 0.25% with an ATP final concentration of 100 uM. The reaction was started by adding 5 uL ACK1 solution (Carna, 15 pg/uL final in assay) in an enzyme buffer containing 50 mM Hepes, 0.24 mM EGTA, 0.024% Brij-35, 3 mM DTT, 0.01% BSA. Reaction was allowed to occur for 20 min., shaking, at RT. Anti PT66 acceptor beads and Streptavidin donor beads (PerkinElmer #6760602R) were prepared by adding each at 1:160 dilution in a detection buffer containing 25 mM Tris-HCl, 250 mM NaCl, 100 mM EDTA, 0.25% BSA. Prepared beads were added to assay plate at 5 uL well and allowed to incubate protected from light, shaking, for 2 hrs at RT. Plates were read on AlphaQuest reader.
Measurement: IC50 = 95.2 nM (pChEMBL 7.019999980926514)
Descriptors: MW 374.42, ALogP 5.18, HBA 5, HBD 1, PSA 65.44, QED 0.53
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)[C@@H](O)C[C@H]1O
InChIKey: PDUMXLDHHDXHSL-LTFXUEETSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by dansylamide (DNSA) competition assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 536.74, ALogP 2.96, HBA 6, HBD 5, PSA 149.95, QED 0.16
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)N(CC)[C@H]2CN(CCCOC)S(=O)(=O)C3SC(S(N)(=O)=O)=CC32)[C@@H](O)C[C@H]1O
InChIKey: PSMYZBYTIIQVMC-LNEVYKPISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by dansylamide (DNSA) competition assay
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 722.01, ALogP 2.68, HBA 10, HBD 4, PSA 187.77, QED 0.11
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)Nc2nnc(S(N)(=O)=O)s2)[C@@H](O)C[C@H]1O
InChIKey: KOMAETSHFIDNRE-YNNPMVKQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by dansylamide (DNSA) competition assay
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 516.69, ALogP 2.1, HBA 9, HBD 5, PSA 175.73, QED 0.14
Compound (SMILES): CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CNCC(=O)Nc2nnc(S(N)(=O)=O)s2)[C@H](O)C[C@@H]1O
InChIKey: TVYKBRTWXNOVAK-ZWNCWWGMSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by dansylamide (DNSA) competition assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 519.65, ALogP 0.14, HBA 11, HBD 5, PSA 193.83, QED 0.1
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CNC[C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]2O)s1
InChIKey: RGWNQSADZSXKAQ-GHXDRDLLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by dansylamide (DNSA) competition assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 477.57, ALogP -0.73, HBA 10, HBD 6, PSA 204.83, QED 0.13
Compound (SMILES): CCN(C(=O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC(C)C)[C@@H](O)C[C@H]1O)[C@H]1C[C@H](C)S(=O)(=O)C2SC(S(N)(=O)=O)=CC21
InChIKey: IDKBUHFLIMXMIP-FMSZLZMTSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by dansylamide (DNSA) competition assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 648.87, ALogP 2.21, HBA 10, HBD 3, PSA 181.37, QED 0.12
Compound (SMILES): CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C(=O)Nc2nnc(S(N)(=O)=O)s2)[C@H](O)C[C@@H]1O
InChIKey: HLKKJESNHSMZGG-MVSJOMPVSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by dansylamide (DNSA) competition assay
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 502.62, ALogP 1.11, HBA 10, HBD 4, PSA 181.8, QED 0.11
Compound (SMILES): CCC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIKey: ZFMRDRXPXZUHDB-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant ROCK2 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 412.93, ALogP 3.18, HBA 5, HBD 3, PSA 99.93, QED 0.6
Compound (SMILES): NC1(C(=O)NC(c2ccc(Cl)cc2)C2CC2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: BMNSOVCKJXEHNM-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant ROCK2 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 424.94, ALogP 3.18, HBA 5, HBD 3, PSA 99.93, QED 0.58
Compound (SMILES): NC1(C(=O)NC(c2ccccc2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: LEFZGZYEAILDKJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant ROCK2 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 460.97, ALogP 3.81, HBA 5, HBD 3, PSA 99.93, QED 0.42
Compound (SMILES): NC1(C(=O)NC(Cc2ccccc2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: QGYPCOPTJYNXJQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant ROCK2 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 475, ALogP 4.01, HBA 5, HBD 3, PSA 99.93, QED 0.39
Compound (SMILES): CC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccccc1
InChIKey: YNLYLPHADLWJIV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant ROCK2 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 364.45, ALogP 2.13, HBA 5, HBD 3, PSA 99.93, QED 0.66
Compound (SMILES): CC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(F)cc1
InChIKey: NYQLHIXUWWCSBD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant ROCK2 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 382.44, ALogP 2.27, HBA 5, HBD 3, PSA 99.93, QED 0.64
Compound (SMILES): CC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1cccnc1
InChIKey: YUZRIQNBQFPWRI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant ROCK2 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 1297 nM (pChEMBL 5.889999866485596)
Descriptors: MW 365.44, ALogP 1.53, HBA 6, HBD 3, PSA 112.82, QED 0.65
Compound (SMILES): CC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccccn1
InChIKey: ZBHPPMORCCNMSS-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant ROCK2 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 3149 nM (pChEMBL 5.5)
Descriptors: MW 365.44, ALogP 1.53, HBA 6, HBD 3, PSA 112.82, QED 0.65
Compound (SMILES): CC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(S(C)(=O)=O)cc1
InChIKey: VEWPUFBIMQZXRG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant ROCK2 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 1144 nM (pChEMBL 5.940000057220459)
Descriptors: MW 442.55, ALogP 1.54, HBA 7, HBD 3, PSA 134.07, QED 0.55
Compound (SMILES): COc1ccc(C(C)NC(=O)C2(N)CCN(c3ncnc4[nH]ccc34)CC2)cc1OC
InChIKey: IYQIOQXDNPZMSK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant ROCK2 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 1072 nM (pChEMBL 5.96999979019165)
Descriptors: MW 424.51, ALogP 2.15, HBA 7, HBD 3, PSA 118.39, QED 0.55
Compound (SMILES): CN(C)CCC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIKey: VZOXJFOAJQVTTK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant ROCK2 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 455.99, ALogP 2.72, HBA 6, HBD 3, PSA 103.17, QED 0.51
Compound (SMILES): CN(C)CCCC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIKey: RVLXAFFPKAXSFU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant ROCK2 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 470.02, ALogP 3.11, HBA 6, HBD 3, PSA 103.17, QED 0.47
Compound (SMILES): NC1(C(=O)NC(CCCN2CCCC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: PUOMPMDYBUMBMJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant ROCK2 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 496.06, ALogP 3.64, HBA 6, HBD 3, PSA 103.17, QED 0.44
Compound (SMILES): NC1(C(=O)NC(CCCN2CCOCC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: BAVQTLJQZAGNJY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant ROCK2 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 512.06, ALogP 2.88, HBA 7, HBD 3, PSA 112.4, QED 0.43
Compound (SMILES): NC1(C(=O)NC(CCCN2CCCCC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: YHWQEGXKPZBDKS-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant ROCK2 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 510.09, ALogP 4.03, HBA 6, HBD 3, PSA 103.17, QED 0.42
Compound (SMILES): CC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIKey: RCUDMUZVZCVJCO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant ROCK2 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 398.9, ALogP 2.79, HBA 5, HBD 3, PSA 99.93, QED 0.63
Compound (SMILES): CC(C)[C@@](C)(O)[C@@H]1CN(c2nc(-c3n[nH]c4ncccc34)c(F)cc2O)CCN1
InChIKey: CDVWLKDMFLAJTO-MGPUTAFESA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKC alpha (unknown origin) using RRRRRKGSFKRKA as substrate after 15 mins by spectrophotometry in presence of ATP
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 400.46, ALogP 2.05, HBA 7, HBD 4, PSA 110.19, QED 0.53
Compound (SMILES): CC(C)[C@@](C)(O)[C@@H]1CN(c2nc(-c3n[nH]c4ncccc34)c(F)cc2C#N)CCN1
InChIKey: VCVVTOKATIJIQL-HRAATJIYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKC alpha (unknown origin) using RRRRRKGSFKRKA as substrate after 15 mins by spectrophotometry in presence of ATP
Measurement: Ki > 1250 nM (pChEMBL 5.9029998779296875)
Descriptors: MW 409.47, ALogP 2.22, HBA 7, HBD 3, PSA 113.75, QED 0.61
Compound (SMILES): CC(C)[C@@](C)(O)[C@@H]1CN(c2nc(-c3n[nH]c4ncccc34)c(F)cc2CO)CCN1
InChIKey: ZWFTUJOJJZSCMP-HRAATJIYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKC alpha (unknown origin) using RRRRRKGSFKRKA as substrate after 15 mins by spectrophotometry in presence of ATP
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 414.49, ALogP 1.84, HBA 7, HBD 4, PSA 110.19, QED 0.5
Compound (SMILES): CC(C)[C@@](C)(O)[C@@H]1CN(c2nc(-c3n[nH]c4ncccc34)c(F)cc2F)CCN1
InChIKey: SDEAUNNPTULCST-MGPUTAFESA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKC alpha (unknown origin) using RRRRRKGSFKRKA as substrate after 15 mins by spectrophotometry in presence of ATP
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 402.45, ALogP 2.48, HBA 6, HBD 3, PSA 89.96, QED 0.62
Compound (SMILES): CC(C)[C@@](C)(O)[C@@H]1CN(c2nc(-c3n[nH]c4ncccc34)c(F)cc2Cl)CCN1
InChIKey: HXWARSZQGAFXJM-MGPUTAFESA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKC mu (unknown origin)
Measurement: Ki = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 418.9, ALogP 3, HBA 6, HBD 3, PSA 89.96, QED 0.6
Compound (SMILES): CC(C)C[C@H]1CN(c2ccc(F)c(-c3n[nH]c4ncccc34)n2)CCN1
InChIKey: MCQPMCDEXWCMDM-ZDUSSCGKSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of full-length recombinant PKC theta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 60 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 354.43, ALogP 2.98, HBA 5, HBD 2, PSA 69.73, QED 0.75
Compound (SMILES): CC(C)C[C@H]1CN(c2ccc(F)c(-c3n[nH]c4ncccc34)n2)C[C@@H](C)N1
InChIKey: CZYUVYJLWVYZNM-KGLIPLIRSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of full-length recombinant PKC theta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 60 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 368.46, ALogP 3.37, HBA 5, HBD 2, PSA 69.73, QED 0.74
Compound (SMILES): CC(C)C[C@H]1CN(c2ccc(F)c(-c3n[nH]c4ncccc34)n2)C[C@H](C)N1
InChIKey: CZYUVYJLWVYZNM-KBPBESRZSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of full-length recombinant PKC theta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 60 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: Ki > 700 nM (pChEMBL 6.15500020980835)
Descriptors: MW 368.46, ALogP 3.37, HBA 5, HBD 2, PSA 69.73, QED 0.74
Compound (SMILES): COC[C@H]1CN(c2ccc(F)c(-c3n[nH]c4ncccc34)n2)CCN1
InChIKey: BKSQEOBYZCJPLI-LLVKDONJSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of full-length recombinant PKC theta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 60 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 342.38, ALogP 1.58, HBA 6, HBD 2, PSA 78.96, QED 0.75
Compound (SMILES): CC(C)[C@@](C)(O)[C@@H]1CN(c2ccc(F)c(-c3n[nH]c4ncccc34)n2)CCN1
InChIKey: PDSONWYECZHBAE-MGPUTAFESA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKC alpha (unknown origin) using RRRRRKGSFKRKA as substrate after 15 mins by spectrophotometry in presence of ATP
Measurement: Ki = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 384.46, ALogP 2.34, HBA 6, HBD 3, PSA 89.96, QED 0.64
Compound (SMILES): CC(C)[C@](C)(O)[C@H]1CN(c2ccc(F)c(-c3n[nH]c4ncccc34)n2)CCN1
InChIKey: PDSONWYECZHBAE-QRWLVFNGSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of full-length recombinant PKC theta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 60 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 384.46, ALogP 2.34, HBA 6, HBD 3, PSA 89.96, QED 0.64
Compound (SMILES): CC(C)[C@](C)(O)[C@@H]1CN(c2ccc(F)c(-c3n[nH]c4ncccc34)n2)CCN1
InChIKey: PDSONWYECZHBAE-YWZLYKJASA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of full-length recombinant PKC theta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 60 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 384.46, ALogP 2.34, HBA 6, HBD 3, PSA 89.96, QED 0.64
Compound (SMILES): CC(C)[C@@](C)(O)[C@H]1CN(c2ccc(F)c(-c3n[nH]c4ncccc34)n2)CCN1
InChIKey: PDSONWYECZHBAE-FOIQADDNSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of full-length recombinant PKC theta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 60 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 384.46, ALogP 2.34, HBA 6, HBD 3, PSA 89.96, QED 0.64
Compound (SMILES): COC(C)(C(C)C)C1CN(c2ccc(F)c(-c3n[nH]c4ncccc34)n2)CCN1
InChIKey: PXRPXQKBRGMQJJ-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of full-length recombinant PKC theta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 60 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 398.49, ALogP 3, HBA 6, HBD 2, PSA 78.96, QED 0.69
Compound (SMILES): CC(C)[C@@](C)(O)[C@@H]1CN(c2ccc(Cl)c(-c3n[nH]c4ncccc34)n2)CCN1
InChIKey: DBENCPRFMOMLTO-MGPUTAFESA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKC alpha (unknown origin) using RRRRRKGSFKRKA as substrate after 15 mins by spectrophotometry in presence of ATP
Measurement: Ki = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 400.91, ALogP 2.86, HBA 6, HBD 3, PSA 89.96, QED 0.62
Compound (SMILES): CC(C)[C@@](C)(O)[C@@H]1CN(c2ccc(C(F)(F)F)c(-c3n[nH]c4ncccc34)n2)CCN1
InChIKey: XCOCBCMPDCQQRX-MGPUTAFESA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKC alpha (unknown origin) using RRRRRKGSFKRKA as substrate after 15 mins by spectrophotometry in presence of ATP
Measurement: Ki > 1250 nM (pChEMBL 5.9029998779296875)
Descriptors: MW 434.47, ALogP 3.22, HBA 6, HBD 3, PSA 89.96, QED 0.58
Compound (SMILES): c1cc(-c2n[nH]c3ncccc23)nc(N2CCNCC2)c1
InChIKey: QQTVBLADGKPBRJ-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKC delta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 15 mins by spectrophotometry in presence of ATP
Measurement: Ki = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 280.33, ALogP 1.43, HBA 5, HBD 2, PSA 69.73, QED 0.74
Compound (SMILES): Fc1ccc(N2CCNCC2)nc1-c1n[nH]c2ncccc12
InChIKey: AFICENYJQYURCA-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKC delta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 15 mins by spectrophotometry in presence of ATP
Measurement: Ki = 722 nM (pChEMBL 6.139999866485596)
Descriptors: MW 298.32, ALogP 1.57, HBA 5, HBD 2, PSA 69.73, QED 0.75
Compound (SMILES): C[C@@H]1CN(c2cccc(-c3n[nH]c4ncccc34)n2)CCN1
InChIKey: RMRAGHHDUPBIJZ-LLVKDONJSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of full-length recombinant PKC theta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 60 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 294.36, ALogP 1.82, HBA 5, HBD 2, PSA 69.73, QED 0.75
Compound (SMILES): CC[C@@H]1CN(c2cccc(-c3n[nH]c4ncccc34)n2)CCN1
InChIKey: GZRXZIIXJPGKRW-GFCCVEGCSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of full-length recombinant PKC theta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 60 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 308.39, ALogP 2.21, HBA 5, HBD 2, PSA 69.73, QED 0.78
Compound (SMILES): CC(C)[C@H]1CN(c2cccc(-c3n[nH]c4ncccc34)n2)CCN1
InChIKey: WVLMGPVSSPPHSJ-OAHLLOKOSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of full-length recombinant PKC theta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 60 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 322.42, ALogP 2.45, HBA 5, HBD 2, PSA 69.73, QED 0.78
Compound (SMILES): CC(C)C[C@@H]1CN(c2cccc(-c3n[nH]c4ncccc34)n2)CCN1
InChIKey: JKLDSNMMVPQIRH-CQSZACIVSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of full-length recombinant PKC theta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 60 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 336.44, ALogP 2.84, HBA 5, HBD 2, PSA 69.73, QED 0.77
Compound (SMILES): CC(C)C[C@H]1CN(c2cccc(-c3n[nH]c4ncccc34)n2)CCN1
InChIKey: JKLDSNMMVPQIRH-AWEZNQCLSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of full-length recombinant PKC theta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 60 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 336.44, ALogP 2.84, HBA 5, HBD 2, PSA 69.73, QED 0.77
Compound (SMILES): c1ccc([C@@H]2CN(c3cccc(-c4n[nH]c5ncccc45)n3)CCN2)cc1
InChIKey: FNLZNOBAYWDBFQ-SFHVURJKSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of full-length recombinant PKC theta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 60 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 356.43, ALogP 3.17, HBA 5, HBD 2, PSA 69.73, QED 0.59
Compound (SMILES): CC(C)C[C@@H]1CN(c2ccc(F)c(-c3n[nH]c4ncccc34)n2)CCN1
InChIKey: MCQPMCDEXWCMDM-CYBMUJFWSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of full-length recombinant PKC theta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 60 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 354.43, ALogP 2.98, HBA 5, HBD 2, PSA 69.73, QED 0.75
Compound (SMILES): Cc1ccsc1C(=CCCN(C)[C@@H]1CCCC[C@@H]1C(=O)O)c1sccc1C
InChIKey: WVEAQTILSGURKS-PKOBYXMFSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse mGAT2 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake after 3 mins incubation by TopCount microplate scintillation counting analysis
Measurement: IC50 = 94900 nM (pChEMBL 4.019999980926514)
Descriptors: MW 403.61, ALogP 5.82, HBA 4, HBD 1, PSA 40.54, QED 0.63
Compound (SMILES): Cc1ccsc1C(=CCCN(C)C1CCC=C1C(=O)O)c1sccc1C
InChIKey: RWAUWEYWTXUUHT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK293 cells after 3 mins by scintillation counting analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 387.57, ALogP 5.35, HBA 4, HBD 1, PSA 40.54, QED 0.7
Compound (SMILES): Cc1ccsc1C(=CCCN(C)C1CCCC=C1C(=O)O)c1sccc1C
InChIKey: MTVVZKYZYJUBSB-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse mGAT2 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake after 3 mins incubation by TopCount microplate scintillation counting analysis
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 401.6, ALogP 5.74, HBA 4, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): Cc1ccsc1C(=CCCN(C)[C@H]1CCCC[C@@H]1C(=O)O)c1sccc1C
InChIKey: WVEAQTILSGURKS-HKUYNNGSSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse mGAT2 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake after 3 mins incubation by TopCount microplate scintillation counting analysis
Measurement: IC50 = 61659.5 nM (pChEMBL 4.210000038146973)
Descriptors: MW 403.61, ALogP 5.82, HBA 4, HBD 1, PSA 40.54, QED 0.63
Compound (SMILES): CCCCCCCC(=O)N(Cc1ccc(N(CC)CC)cc1)[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2
InChIKey: HJBSEVASYPFCIL-BNWMHBKRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from CB2 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 438.7, ALogP 7.19, HBA 2, HBD 0, PSA 23.55, QED 0.32
Compound (SMILES): CCN(CC)c1ccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)cc1
InChIKey: QTIHYHWTRJKJLY-AONLMZAKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from CB1 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 465.08, ALogP 6.73, HBA 2, HBD 0, PSA 23.55, QED 0.43
Compound (SMILES): CCN(CC)c1ccc(CN(C(=O)Cc2ccccc2)[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)cc1
InChIKey: DVDYCLRLKJHNDC-BNWMHBKRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from CB1 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 430.64, ALogP 6.07, HBA 2, HBD 0, PSA 23.55, QED 0.51
Compound (SMILES): CCCCCCCN(Cc1ccc(N(CC)CC)cc1)S(=O)(=O)c1ccc(C)cc1
InChIKey: BAHASMDTWYTHCO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from CB2 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 2745 nM (pChEMBL 5.559999942779541)
Descriptors: MW 430.66, ALogP 6, HBA 3, HBD 0, PSA 40.62, QED 0.37
Compound (SMILES): CCCCCCCN(Cc1ccc(N(CC)CC)cc1)S(=O)(=O)c1cccc(C)c1
InChIKey: RNOHAFDMYUTMEF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from CB2 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 2303 nM (pChEMBL 5.639999866485596)
Descriptors: MW 430.66, ALogP 6, HBA 3, HBD 0, PSA 40.62, QED 0.37
Compound (SMILES): CCCCCCCN(Cc1ccc(N(CC)CC)cc1)S(=O)(=O)c1ccc(C(C)C)cc1
InChIKey: GSDSQJWOOMJBEH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from CB2 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 458.71, ALogP 6.82, HBA 3, HBD 0, PSA 40.62, QED 0.29
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5cn(C)nc5-c5ccc(Cl)cc5)c4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: SNXJTXIPXOLHMW-PSXMRANNSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to BCL2 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 851.5, ALogP 8.97, HBA 11, HBD 2, PSA 128.88, QED 0.06
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5cnoc5-c5ccc(Cl)cc5)c4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: YAIOGJGISKOSKE-PGUFJCEWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to BCL2 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 838.46, ALogP 9.22, HBA 11, HBD 2, PSA 137.09, QED 0.05
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(C(=O)NS(C)(=O)=O)ncn5-c5ccc(Cl)cc5)c4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: CZCQGWJSZNOCKN-PGUFJCEWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to BCL2 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 958.59, ALogP 7.44, HBA 14, HBD 3, PSA 192.12, QED 0.04
Compound (SMILES): Cc1c(C(N)=O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C
InChIKey: RTUJNLWCVPVGPV-DIPNUNPCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to BCL2 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 907.56, ALogP 8.98, HBA 11, HBD 3, PSA 159.08, QED 0.05
Compound (SMILES): Cc1c(C(=O)N[C@H]2C[C@@](C)(O)C2)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C
InChIKey: MIOKLFHSILIHBT-IGNRCVAYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to BCL2 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 991.68, ALogP 9.52, HBA 12, HBD 4, PSA 165.32, QED 0.04
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCc4cn(CC5COc6ccccc6O5)nn4)[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: AWCSWPAAFIXQFA-GWCQTFJGSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Displacement of [3H]E2 from human recombinant ERbeta receptor after overnight incubation by liquid scintillation counting analysis
Measurement: IC50 = 41.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 543.71, ALogP 5.68, HBA 7, HBD 2, PSA 89.63, QED 0.37
Compound (SMILES): CCOC(=O)C(Cc1ccc(C#CCCCC[C@@H]2Cc3cc(O)ccc3[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@H]23)cc1)C(=O)OCC
InChIKey: BMIUOILMANDNSR-LMQSXIAWSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Displacement of [3H]E2 from human recombinant ERalpha receptor after overnight incubation by liquid scintillation counting analysis
Measurement: IC50 = 126.4 nM (pChEMBL 6.900000095367432)
Descriptors: MW 600.8, ALogP 6.73, HBA 6, HBD 2, PSA 93.06, QED 0.14
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCc4cn(-c5cc6ccc(O)cc6oc5=O)nn4)[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: YPLWXUBAJNIFDO-UGVMDCGZSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Displacement of [3H]E2 from human recombinant ERbeta receptor after overnight incubation by liquid scintillation counting analysis
Measurement: IC50 = 111.9 nM (pChEMBL 6.949999809265137)
Descriptors: MW 555.68, ALogP 5.64, HBA 8, HBD 3, PSA 121.61, QED 0.21
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCC#Cc4ccc(CN5CCCCC5)cc4)[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: DVBSYBFWHRYTSH-FWUQEANESA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Displacement of [3H]E2 from human recombinant ERalpha receptor after overnight incubation by liquid scintillation counting analysis
Measurement: IC50 = 637.8 nM (pChEMBL 6.199999809265137)
Descriptors: MW 525.78, ALogP 7.43, HBA 3, HBD 2, PSA 43.7, QED 0.3
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCC#Cc4ccc(-n5cccc5)cc4)[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: XCPJWYKWACPRGL-GDOMDJCBSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Displacement of [3H]E2 from human recombinant ERalpha receptor after overnight incubation by liquid scintillation counting analysis
Measurement: IC50 = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 493.69, ALogP 7.24, HBA 3, HBD 2, PSA 45.39, QED 0.29
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCC#Cc4ccc5ccccc5c4)[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: OWWNFHKDBPGHSM-XSPJCTAZSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Displacement of [3H]E2 from human recombinant ERalpha receptor after overnight incubation by liquid scintillation counting analysis
Measurement: IC50 = 175.7 nM (pChEMBL 6.75)
Descriptors: MW 478.68, ALogP 7.6, HBA 2, HBD 2, PSA 40.46, QED 0.3
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCC#Cc4ccc(-c5ccno5)cc4)[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: BTKBDYIATAATDW-SSRAHALTSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Displacement of [3H]E2 from human recombinant ERbeta receptor after overnight incubation by liquid scintillation counting analysis
Measurement: IC50 = 331.1 nM (pChEMBL 6.480000019073486)
Descriptors: MW 495.66, ALogP 7.1, HBA 4, HBD 2, PSA 66.49, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ccc(C#CCCCC[C@@H]3Cc4cc(O)ccc4[C@H]4CC[C@]5(C)[C@@H](O)CC[C@H]5[C@H]34)cc2)CC1
InChIKey: ASVAJAKZUJMJRU-IKFDYBCKSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Displacement of [3H]E2 from human recombinant ERbeta receptor after overnight incubation by liquid scintillation counting analysis
Measurement: IC50 = 436.4 nM (pChEMBL 6.360000133514404)
Descriptors: MW 612.86, ALogP 7.5, HBA 5, HBD 2, PSA 73.24, QED 0.27
Compound (SMILES): CCOC(=O)CC(=O)c1ccc(C#CCCCC[C@@H]2Cc3cc(O)ccc3[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@H]23)cc1
InChIKey: DWTNKXOQSZYRNO-JREWWFGGSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Displacement of [3H]E2 from human recombinant ERalpha receptor after overnight incubation by liquid scintillation counting analysis
Measurement: IC50 = 96.5 nM (pChEMBL 7.010000228881836)
Descriptors: MW 542.72, ALogP 6.58, HBA 5, HBD 2, PSA 83.83, QED 0.13
Compound (SMILES): CCN(CCO)CC[C@](N)(CCCCB(O)O)C(=O)O
InChIKey: FPYITPAXHJSSOY-GFCCVEGCSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant full length arginase I overexpressed in Escherichia coli BL21(DE3) assessed as inhibition of urea formation after 60 mins by spectrophotometric analysis
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 290.17
Compound (SMILES): CCN(CC)CC[C@](N)(CCCCB(O)O)C(=O)O
InChIKey: PTSLRKWVFCQFLK-GFCCVEGCSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant full length arginase I overexpressed in Escherichia coli BL21(DE3) assessed as inhibition of urea formation after 60 mins by spectrophotometric analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 274.17
Compound (SMILES): CCCN(C)CC[C@](N)(CCCCB(O)O)C(=O)O
InChIKey: PZLAQLABOPNYDA-GFCCVEGCSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant full length arginase I overexpressed in Escherichia coli BL21(DE3) assessed as inhibition of urea formation after 60 mins by spectrophotometric analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 274.17
Compound (SMILES): CC(C)NCC[C@](N)(CCCCB(O)O)C(=O)O
InChIKey: ZCWYHSMQWZZJCW-LLVKDONJSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant full length arginase I overexpressed in Escherichia coli BL21(DE3) assessed as inhibition of urea formation after 60 mins by spectrophotometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 260.14
Compound (SMILES): N[C@H](CCCCB(O)O)C(=O)O
InChIKey: HFKKMXCOJQIYAH-RXMQYKEDSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of human recombinant fully active truncated form of arginase 2 overexpressed in Escherichia coli BL21(DE3) assessed as inhibition of urea formation after 60 mins by spectrophotometric analysis
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 174.99
Compound (SMILES): N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O
InChIKey: CHPILBYRQPOXMV-CYBMUJFWSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of human recombinant fully active truncated form of arginase 2 overexpressed in Escherichia coli BL21(DE3) assessed as inhibition of urea formation after 60 mins by spectrophotometric analysis
Measurement: IC50 = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 286.18
Compound (SMILES): CN[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O
InChIKey: RGYLESKLFDZGCD-CQSZACIVSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant full length arginase I overexpressed in Escherichia coli BL21(DE3) assessed as inhibition of urea formation after 60 mins by spectrophotometric analysis
Measurement: IC50 = 59.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 300.21
Compound (SMILES): N[C@](CCCCB(O)O)(CCN1CCSCC1)C(=O)O
InChIKey: RYZGCZUZBRSTTJ-GFCCVEGCSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant full length arginase I overexpressed in Escherichia coli BL21(DE3) assessed as inhibition of urea formation after 60 mins by spectrophotometric analysis
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 304.22
Compound (SMILES): N[C@](CCCCB(O)O)(CCN1CCC(O)CC1)C(=O)O
InChIKey: UHWQKUOVUQHTSA-CYBMUJFWSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant full length arginase I overexpressed in Escherichia coli BL21(DE3) assessed as inhibition of urea formation after 60 mins by spectrophotometric analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 302.18
Compound (SMILES): N[C@](CCCCB(O)O)(CCN1CCc2ccccc2C1)C(=O)O
InChIKey: AUVYTVBYISLNQW-QGZVFWFLSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant full length arginase I overexpressed in Escherichia coli BL21(DE3) assessed as inhibition of urea formation after 60 mins by spectrophotometric analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 334.23
Compound (SMILES): N[C@](CCCCB(O)O)(CCN1CCCC1)C(=O)O
InChIKey: YRMBZGSOBXTTAQ-GFCCVEGCSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant full length arginase I overexpressed in Escherichia coli BL21(DE3) assessed as inhibition of urea formation after 60 mins by spectrophotometric analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 272.15
Compound (SMILES): N[C@](CCCCB(O)O)(CCN1CC[C@@H](CO)C1)C(=O)O
InChIKey: OWNOGAZKWRDTSE-DGCLKSJQSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant full length arginase I overexpressed in Escherichia coli BL21(DE3) assessed as inhibition of urea formation after 60 mins by spectrophotometric analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 302.18