lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Nc2cc(Nc3cccc(OC(F)F)c3)nc(NC3CCCCC3)n2)cc1
InChIKey: DZPPHFUVZBBKLH-UHFFFAOYSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Displacement of [125I]galanin from GalR1 by gamma counting
Measurement: IC50 = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 455.51, ALogP 6.32, HBA 7, HBD 3, PSA 80.33, QED 0.35
Compound (SMILES): COc1ccc(Nc2cc(Nc3ccc(OC(F)(F)F)cc3)nc(NC3CCCCC3)n2)cc1
InChIKey: JGQRXQSWNBCFIU-UHFFFAOYSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Displacement of [125I]galanin from GalR1 by gamma counting
Measurement: IC50 = 5930 nM (pChEMBL 5.230000019073486)
Descriptors: MW 473.5, ALogP 6.62, HBA 7, HBD 3, PSA 80.33, QED 0.34
Compound (SMILES): COc1ccc(Nc2cc(Nc3cccc(OC)c3)nc(NC3CCCCC3)n2)cc1
InChIKey: IQQWETRSALALPB-UHFFFAOYSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Displacement of [125I]galanin from GalR1 by gamma counting
Measurement: IC50 = 5620 nM (pChEMBL 5.25)
Descriptors: MW 419.53, ALogP 5.73, HBA 7, HBD 3, PSA 80.33, QED 0.43
Compound (SMILES): COc1ccc(Nc2cc(Nc3cccc(OC(F)(F)F)c3)nc(NC3CCCCC3)n2)cc1
InChIKey: FEDUZLNTDOEBJT-UHFFFAOYSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Displacement of [125I]galanin from GalR1 by gamma counting
Measurement: IC50 = 6820 nM (pChEMBL 5.170000076293945)
Descriptors: MW 473.5, ALogP 6.62, HBA 7, HBD 3, PSA 80.33, QED 0.34
Compound (SMILES): COc1ccc(Nc2cc(N3CCCCC3)nc(N3CCCN(c4ncccc4C(F)(F)F)CC3)n2)cc1
InChIKey: PJVQMHBMXWZOOP-UHFFFAOYSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Displacement of [125I]galanin from GalR1 by gamma counting
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 527.6, ALogP 5.35, HBA 8, HBD 1, PSA 69.65, QED 0.46
Compound (SMILES): Cc1ccc(C)c(Nc2cc(N3CCCCC3)nc(N3CCCN(c4ncccc4C(F)(F)F)CC3)n2)c1
InChIKey: LCAIIGMHVYEWEQ-UHFFFAOYSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Displacement of [125I]galanin from GalR1 by gamma counting
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 525.62, ALogP 5.96, HBA 7, HBD 1, PSA 60.42, QED 0.44
Compound (SMILES): COc1ccc(Nc2cc(N3CCCCC3)nc(N3CCCN(c4ncccc4C(F)(F)F)CC3)n2)cc1F
InChIKey: LCIKEMYKFMOEGG-UHFFFAOYSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Displacement of [125I]galanin from GalR1 by gamma counting
Measurement: IC50 = 6320 nM (pChEMBL 5.199999809265137)
Descriptors: MW 545.59, ALogP 5.49, HBA 8, HBD 1, PSA 69.65, QED 0.41
Compound (SMILES): Cc1c(F)cccc1Nc1cc(N2CCCCC2)nc(N2CCCN(c3ncccc3C(F)(F)F)CC2)n1
InChIKey: JQZOIEVXGHBFNL-UHFFFAOYSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Displacement of [125I]galanin from GalR1 by gamma counting
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 529.59, ALogP 5.79, HBA 7, HBD 1, PSA 60.42, QED 0.42
Compound (SMILES): COc1ccc(Nc2nc(Nc3ccc(C)cc3C)cc(N3CCCCC3)n2)cc1
InChIKey: FOGIYCFXQGFUDY-UHFFFAOYSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of [125I]galanin from GalR2 by gamma counting
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 403.53, ALogP 5.58, HBA 6, HBD 2, PSA 62.31, QED 0.56
Compound (SMILES): COc1ccc(Nc2nc(Nc3cc(C)ccc3C)cc(N3CCCCC3)n2)cc1
InChIKey: UKYLUXXNDWLQQH-UHFFFAOYSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of [125I]galanin from GalR2 by gamma counting
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 403.53, ALogP 5.58, HBA 6, HBD 2, PSA 62.31, QED 0.56
Compound (SMILES): COc1ccc(Nc2nc(Nc3cccc(OC(F)(F)F)c3)cc(N3CCCCC3)n2)cc1
InChIKey: KQELADNNCIMYFL-UHFFFAOYSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of [125I]galanin from GalR2 by gamma counting
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 459.47, ALogP 5.86, HBA 7, HBD 2, PSA 71.54, QED 0.46
Compound (SMILES): COc1ccc(Nc2nc(Nc3ccc(OC(F)(F)F)cc3)cc(N3CCCCC3)n2)cc1
InChIKey: IEPZREPGCVYQOI-UHFFFAOYSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of [125I]galanin from GalR2 by gamma counting
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 459.47, ALogP 5.86, HBA 7, HBD 2, PSA 71.54, QED 0.46
Compound (SMILES): COc1ccc(Nc2nc(Nc3ccc(C(F)(F)F)cc3)cc(N3CCCCC3)n2)cc1
InChIKey: XOCFIFXIAATAOT-UHFFFAOYSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of [125I]galanin from GalR2 by gamma counting
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 443.47, ALogP 5.98, HBA 6, HBD 2, PSA 62.31, QED 0.49
Compound (SMILES): COc1ccc(Nc2nc(Nc3cccc(OC(F)F)c3)cc(N3CCCCC3)n2)cc1
InChIKey: HSGACOSXIJOBFW-UHFFFAOYSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of [125I]galanin from GalR2 by gamma counting
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 441.48, ALogP 5.56, HBA 7, HBD 2, PSA 71.54, QED 0.47
Compound (SMILES): COc1ccc(Nc2nc(Nc3ccc(OC)c(F)c3)cc(N3CCCCC3)n2)cc1
InChIKey: BKSLIZMQZRUQNA-UHFFFAOYSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of [125I]galanin from GalR2 by gamma counting
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 423.49, ALogP 5.11, HBA 7, HBD 2, PSA 71.54, QED 0.55
Compound (SMILES): COc1ccc(Nc2nc(NCc3cccc(C(F)(F)F)c3)cc(N3CCCCC3)n2)cc1
InChIKey: YOMBQICNEWLJCX-UHFFFAOYSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of [125I]galanin from GalR2 by gamma counting
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 457.5, ALogP 5.85, HBA 6, HBD 2, PSA 62.31, QED 0.46
Compound (SMILES): COc1ccc(Nc2nc(Nc3ccc(F)cc3C)cc(N3CCCCC3)n2)cc1
InChIKey: CZOLAOWNMUBTGH-UHFFFAOYSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of [125I]galanin from GalR2 by gamma counting
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 407.49, ALogP 5.41, HBA 6, HBD 2, PSA 62.31, QED 0.57
Compound (SMILES): COc1ccc(Nc2nc(Nc3cccc(F)c3C)cc(N3CCCCC3)n2)cc1
InChIKey: ZKYOWGSTUGDVHN-UHFFFAOYSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of [125I]galanin from GalR2 by gamma counting
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 407.49, ALogP 5.41, HBA 6, HBD 2, PSA 62.31, QED 0.57
Compound (SMILES): COc1ccc(Nc2nc(Nc3ccc(F)c(Cl)c3)cc(N3CCCCC3)n2)cc1
InChIKey: DEKAAPINAQALIV-UHFFFAOYSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of [125I]galanin from GalR2 by gamma counting
Measurement: IC50 = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 427.91, ALogP 5.76, HBA 6, HBD 2, PSA 62.31, QED 0.52
Compound (SMILES): COc1ccc(Nc2nc(Nc3ccc(OC)c(F)c3)cc(N3CCCCCC3)n2)cc1
InChIKey: GYNPFZPNBMSFQM-UHFFFAOYSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Displacement of [125I]galanin from GalR1 by gamma counting
Measurement: IC50 = 5480 nM (pChEMBL 5.260000228881836)
Descriptors: MW 437.52, ALogP 5.5, HBA 7, HBD 2, PSA 71.54, QED 0.51
Compound (SMILES): CCN(CC)c1cc(Nc2ccc(OC)c(F)c2)nc(Nc2ccc(OC)cc2)n1
InChIKey: ZQXLPEBZDWEDJB-UHFFFAOYSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of [125I]galanin from GalR2 by gamma counting
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 411.48, ALogP 4.97, HBA 7, HBD 2, PSA 71.54, QED 0.52
Compound (SMILES): COc1ccc(Nc2nc(Nc3ccc(OC)c(F)c3)cc(N3CCCC(C)C3)n2)cc1
InChIKey: OWOAYYDRQUZNNU-UHFFFAOYSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Displacement of [125I]galanin from GalR1 by gamma counting
Measurement: IC50 = 6780 nM (pChEMBL 5.170000076293945)
Descriptors: MW 437.52, ALogP 5.36, HBA 7, HBD 2, PSA 71.54, QED 0.52
Compound (SMILES): COc1ccc(Nc2nc(NCC3CCCCC3)cc(Nc3ccc(OC)c(F)c3)n2)cc1
InChIKey: BDISGJJDTGNEDY-UHFFFAOYSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Displacement of [125I]galanin from GalR1 by gamma counting
Measurement: IC50 = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 451.55, ALogP 6.11, HBA 7, HBD 3, PSA 80.33, QED 0.36
Compound (SMILES): COc1ccc(Nc2nc(Nc3ccc(OC)c(F)c3)cc(N3CCN(c4ncccn4)CC3)n2)cc1
InChIKey: MGOYDGQTNJPALW-UHFFFAOYSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Displacement of [125I]galanin from GalR1 by gamma counting
Measurement: IC50 = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 502.55, ALogP 4.24, HBA 10, HBD 2, PSA 100.56, QED 0.36
Compound (SMILES): COc1ccc(Nc2nc(Nc3ccc(OC)c(F)c3)cc(N3CCN(c4ccccc4)CC3)n2)cc1
InChIKey: CWWZPFTWUMPNAY-UHFFFAOYSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Displacement of [125I]galanin from GalR1 by gamma counting
Measurement: IC50 = 6820 nM (pChEMBL 5.170000076293945)
Descriptors: MW 500.58, ALogP 5.45, HBA 8, HBD 2, PSA 74.78, QED 0.33
Compound (SMILES): COc1ccc(Nc2nc(Nc3ccc(OC)c(F)c3)cc(N3CCC(N4CCCCC4)CC3)n2)cc1
InChIKey: HNGUGPWVISDANL-UHFFFAOYSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Displacement of [125I]galanin from GalR1 by gamma counting
Measurement: IC50 = 16010 nM (pChEMBL 4.800000190734863)
Descriptors: MW 506.63, ALogP 5.57, HBA 8, HBD 2, PSA 74.78, QED 0.41
Compound (SMILES): COc1ccc(Nc2nc(Nc3ccc(OC)c(F)c3)cc(N3CCCN(C(=O)OC(C)(C)C)CC3)n2)cc1
InChIKey: DGAHYYLIRNCMBX-UHFFFAOYSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Displacement of [125I]galanin from GalR1 by gamma counting
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 538.62, ALogP 5.57, HBA 9, HBD 2, PSA 101.08, QED 0.4
Compound (SMILES): COc1cccc(CNC(=O)c2cc3ccc(-c4cn[nH]c4)cc3[nH]2)c1
InChIKey: FPWBFZKWSHLBDN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 as substrate incubated for 4 hrs by HTRF assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 346.39, ALogP 3.5, HBA 3, HBD 3, PSA 82.8, QED 0.52
Compound (SMILES): COc1cccc(CNC(=O)c2cc3ccc(-c4cn[nH]c4)cc3n2CCCO)c1
InChIKey: MERYDZCLHSXFLV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 404.47, ALogP 3.35, HBA 5, HBD 3, PSA 92.17, QED 0.42
Compound (SMILES): COc1cccc(CNC(=O)c2cc3ccc(-c4cn[nH]c4)cc3n2CCN(C)C)c1
InChIKey: KXBDDGKXLZBLOM-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 417.51, ALogP 3.53, HBA 5, HBD 2, PSA 75.18, QED 0.46
Compound (SMILES): COc1cccc(CN(C)C(=O)c2cc3ccc(-c4cn[nH]c4)cc3[nH]2)c1
InChIKey: YJMNZRBIDTUOAU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 360.42, ALogP 3.84, HBA 3, HBD 2, PSA 74.01, QED 0.57
Compound (SMILES): COc1cccc(CN(C)C(=O)c2cc3ccc(-c4cn[nH]c4)cc3n2C)c1
InChIKey: WHYNQEXITVKVEG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 374.44, ALogP 3.85, HBA 4, HBD 1, PSA 63.15, QED 0.58
Compound (SMILES): COc1cccc(CN(C)C(=O)c2cc3ccc(-c4cn[nH]c4)cc3n2CCN(C)C)c1
InChIKey: BBDLCZJBXCOGMD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 431.54, ALogP 3.87, HBA 5, HBD 1, PSA 66.39, QED 0.46
Compound (SMILES): COc1cccc(CN(CCN2CCCC2)C(=O)c2cc3ccc(-c4cn[nH]c4)cc3[nH]2)c1
InChIKey: LSMZQWHWUVFUIF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 443.55, ALogP 4.3, HBA 4, HBD 2, PSA 77.25, QED 0.43
Compound (SMILES): COc1cccc(CN(CCCN(C)C)C(=O)c2cc3ccc(-c4cn[nH]c4)cc3[nH]2)c1
InChIKey: FYKKNMQWIMTCOO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 431.54, ALogP 4.16, HBA 4, HBD 2, PSA 77.25, QED 0.42
Compound (SMILES): COc1cccc(CNC(=O)c2cc3ccc(-c4cn[nH]c4)nc3[nH]2)c1
InChIKey: UBLXZGRGNPEZCR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human 6-His-tagged ROCK2 expressed in Sf9 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 347.38, ALogP 2.89, HBA 4, HBD 3, PSA 95.69, QED 0.52
Compound (SMILES): COc1cccc(CNC(=O)c2cc3ccc(-c4cn[nH]c4)nc3n2C)c1
InChIKey: CDNDJQNTIHXAGY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 361.41, ALogP 2.9, HBA 5, HBD 2, PSA 84.83, QED 0.57
Compound (SMILES): COc1cccc(CNC(=O)c2cc3ccc(-c4cn[nH]c4)nc3n2CC2CC2)c1
InChIKey: DPHAPVAPTOYCQR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 401.47, ALogP 3.78, HBA 5, HBD 2, PSA 84.83, QED 0.49
Compound (SMILES): COc1cccc(CNC(=O)c2cc3ccc(-c4cn[nH]c4)nc3n2Cc2cccc(OC)c2)c1
InChIKey: RKLKBHJBYGQXER-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 467.53, ALogP 4.42, HBA 6, HBD 2, PSA 94.06, QED 0.35
Compound (SMILES): COc1cccc(CNC(=O)c2cc3ccc(-c4cn[nH]c4)nc3n2CCN(C)C)c1
InChIKey: HSOKLVXCJVXOOC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 418.5, ALogP 2.93, HBA 6, HBD 2, PSA 88.07, QED 0.46
Compound (SMILES): COc1cccc(CNC(=O)c2cc3ccc(-c4cn[nH]c4)nc3n2CCCO)c1
InChIKey: HKDHMLZFVTUIRI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 405.46, ALogP 2.75, HBA 6, HBD 3, PSA 105.06, QED 0.42
Compound (SMILES): COc1cccc(CN(CC[N+]2(C)CCCC2)C(=O)c2cc3ccc(-c4cn[nH]c4)nc3n2C)c1
InChIKey: DBIVXVCVFWAGCX-UHFFFAOYSA-O
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 473.6, ALogP 3.85, HBA 5, HBD 1, PSA 76.04, QED 0.39
Compound (SMILES): COc1cccc(CN(CCN2CCCC2)C(=O)c2cc3ccc(-c4cn[nH]c4)nc3n2C)c1
InChIKey: WITCFZVNIUSGEN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 458.57, ALogP 3.71, HBA 6, HBD 1, PSA 79.28, QED 0.44
Compound (SMILES): COc1cccc(CN(C)C(=O)c2cc3ccc(-c4cn[nH]c4)nc3[nH]2)c1
InChIKey: SIYJLMVIVBKINW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 361.41, ALogP 3.23, HBA 4, HBD 2, PSA 86.9, QED 0.57
Compound (SMILES): COc1cccc(CN(C(=O)c2cc3ccc(-c4cn[nH]c4)nc3[nH]2)C2CC2)c1
InChIKey: DFEBLGYTZYBLCJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 387.44, ALogP 3.77, HBA 4, HBD 2, PSA 86.9, QED 0.53
Compound (SMILES): COc1cccc(CN(CCN2CCCC2)C(=O)c2cc3ccc(-c4cn[nH]c4)nc3[nH]2)c1
InChIKey: VIWMCGWPKWDOBH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 444.54, ALogP 3.7, HBA 5, HBD 2, PSA 90.14, QED 0.43
Compound (SMILES): COc1cccc(CNC(=O)c2c[nH]c3cc(-c4cn[nH]c4)ccc23)c1
InChIKey: TYIYIZHALYURIU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 346.39, ALogP 3.5, HBA 3, HBD 3, PSA 82.8, QED 0.52
Compound (SMILES): COc1cccc(CN(C)C(=O)c2c[nH]c3cc(-c4cn[nH]c4)ccc23)c1
InChIKey: BMIATOZOZWDASC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 360.42, ALogP 3.84, HBA 3, HBD 2, PSA 74.01, QED 0.57
Compound (SMILES): COc1cccc(CNC(=O)c2cn(C)c3cc(-c4cn[nH]c4)ccc23)c1
InChIKey: NXMVXFZSFNIWBX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 360.42, ALogP 3.51, HBA 4, HBD 2, PSA 71.94, QED 0.57
Compound (SMILES): C[C@@](C(=O)O[C@H]1C[N+]2(CC(=O)Nc3ccncn3)CCC1CC2)(c1ccccc1)N1CCCCC1
InChIKey: BDPZTHDWQYMKRB-JDSZFFLXSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 478.62, ALogP 2.97, HBA 6, HBD 1, PSA 84.42, QED 0.49
Compound (SMILES): C[C@@](C(=O)O[C@H]1C[N+]2(CC(=O)Nc3cccnn3)CCC1CC2)(c1ccccc1)N1CCCCC1
InChIKey: RIMUVXFPXPFFCV-JDSZFFLXSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 478.62, ALogP 2.97, HBA 6, HBD 1, PSA 84.42, QED 0.49
Compound (SMILES): C[C@@](C(=O)O[C@H]1C[N+]2(CC(=O)Nc3cnccn3)CCC1CC2)(c1ccccc1)N1CCCCC1
InChIKey: HBESSADZMVANJT-JDSZFFLXSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 478.62, ALogP 2.97, HBA 6, HBD 1, PSA 84.42, QED 0.49
Compound (SMILES): C[C@@](C(=O)O[C@H]1C[N+]2(CC(=O)Nc3ccon3)CCC1CC2)(c1ccccc1)N1CCCCC1
InChIKey: FWGZCGKLVODFPY-ZKZAZUJQSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 467.59, ALogP 3.17, HBA 6, HBD 1, PSA 84.67, QED 0.5
Compound (SMILES): C[C@@](C(=O)O[C@H]1C[N+]2(CC(=O)Nc3ccon3)CCC1CC2)(c1cccs1)N1CCCCC1
InChIKey: STBUKKKWQRDACN-CALFJGIESA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 473.62, ALogP 3.23, HBA 7, HBD 1, PSA 84.67, QED 0.49
Compound (SMILES): C[C@@](C(=O)O[C@H]1C[N+]2(CC(=O)Nc3cncc(Cl)n3)CCC1CC2)(c1cccs1)N1CCCCC1
InChIKey: FNLYMMFDVOHLPL-UCZZCIKGSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 519.09, ALogP 3.68, HBA 7, HBD 1, PSA 84.42, QED 0.44
Compound (SMILES): Cc1ccc2nc(C[N+]34CCC(CC3)[C@@H](OC(=O)[C@](C)(c3ccccc3)N3CCCCC3)C4)oc2c1
InChIKey: BTNKJHBSKAVDTH-WMBYLGNXSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 488.65, ALogP 5.19, HBA 5, HBD 0, PSA 55.57, QED 0.35
Compound (SMILES): C[C@@](C(=O)O[C@H]1C[N+]2(Cc3cc(-c4ccccc4)on3)CCC1CC2)(c1ccccc1)N1CCCCC1
InChIKey: CUHHKRVQQVBABE-MHCCUNAPSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 500.66, ALogP 5.4, HBA 5, HBD 0, PSA 55.57, QED 0.32
Compound (SMILES): C[C@@](C(=O)O[C@H]1C[N+]2(Cc3nc(-c4ccccc4)no3)CCC1CC2)(c1ccccc1)N1CCCCC1
InChIKey: KBKMJOUMILUGRZ-DAUOMQBBSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 501.65, ALogP 4.79, HBA 6, HBD 0, PSA 68.46, QED 0.34
Compound (SMILES): C[C@@](C(=O)O[C@H]1C[N+]2(Cc3cc(-c4ccccc4)no3)CCC1CC2)(c1cccs1)N1CCCCC1
InChIKey: FMOVWGDUYITLGZ-VWTNIKFJSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 506.69, ALogP 5.46, HBA 6, HBD 0, PSA 55.57, QED 0.31
Compound (SMILES): C[C@@](C(=O)O[C@H]1C[N+]2(Cc3noc(-c4ccccc4)n3)CCC1CC2)(c1cccs1)N1CCCCC1
InChIKey: NSUXHNATZRCPHE-VEERZVHFSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 507.68, ALogP 4.85, HBA 7, HBD 0, PSA 68.46, QED 0.34
Compound (SMILES): c1ccc(Cn2c(-c3ccccc3)nc3ccccc32)cc1
InChIKey: LCFXRSKBJWQHON-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using propionaldehyde as substrate preincubated with enzyme for 15 mins followed by substrate addition in presence of NAD+ and measured for 5 mins by spectrophotometric analysis
Measurement: IC50 = 8670 nM (pChEMBL 5.059999942779541)
Descriptors: MW 284.36, ALogP 4.75, HBA 2, HBD 0, PSA 17.82, QED 0.53
Compound (SMILES): Cc1c(CN2CCN(C(=O)CN)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
InChIKey: ULKIEJUPHQMXQN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K subunit p110alpha assessed as formation of phosphatidylinositide-3-phosphate product formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 483.6, ALogP 0.48, HBA 11, HBD 2, PSA 139.62, QED 0.53
Compound (SMILES): Cc1c(CN2CCN(C(=O)[C@H](C)N)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
InChIKey: NOXQEXHGLFKCLC-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K subunit p110alpha assessed as formation of phosphatidylinositide-3-phosphate product formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 497.63, ALogP 0.87, HBA 11, HBD 2, PSA 139.62, QED 0.52
Compound (SMILES): Cc1c(CN2CCN(C(=O)C(C)(C)N)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
InChIKey: IRYPRNBFNRSBFQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K subunit p110alpha assessed as formation of phosphatidylinositide-3-phosphate product formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 511.66, ALogP 1.26, HBA 11, HBD 2, PSA 139.62, QED 0.51
Compound (SMILES): Cc1c(CN2CCN(C(=O)CO)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
InChIKey: QAXRQZQJYVJBCH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K subunit p110alpha assessed as formation of phosphatidylinositide-3-phosphate product formation after 30 mins by fluorescence polarization assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 484.59, ALogP 0.51, HBA 11, HBD 2, PSA 133.83, QED 0.53
Compound (SMILES): Cc1c(CN2CCN(C(=O)[C@H](C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
InChIKey: YOVVNQKCSKSHKT-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR expressed in insect cells assessed as phosphorylation of recombinant (GFP)-4-EBP1 measured after 30 mins by fluorescence polarization assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 498.61, ALogP 0.9, HBA 11, HBD 2, PSA 133.83, QED 0.52
Compound (SMILES): Cc1c(CN2CCN(C(=O)C(C)(C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
InChIKey: LKRMPKDNVLEEJI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K subunit p110alpha assessed as formation of phosphatidylinositide-3-phosphate product formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 512.64, ALogP 1.29, HBA 11, HBD 2, PSA 133.83, QED 0.51
Compound (SMILES): CC[C@@H](Nc1nc(NCc2ccccn2)c2ncn(C(C)C)c2n1)C(C)O
InChIKey: KBBUFDNIKCQBPT-AWKYBWMHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 369.47, ALogP 2.99, HBA 8, HBD 3, PSA 100.78, QED 0.56
Compound (SMILES): CC[C@@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)C(C)O
InChIKey: SCACHXWSWJBIHG-AWKYBWMHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 369.47, ALogP 2.99, HBA 8, HBD 3, PSA 100.78, QED 0.56
Compound (SMILES): CCC(O)[C@@H](CC)Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1
InChIKey: VFEDEOUBYBLDKN-AAFJCEBUSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Kinase Assay: The compounds from the examples below were investigated for their CDK2/cyclin E, CDK1/cyclin B, CDK4/cyclin D1 and CDK7/cyclin H, ERK-2, and PKA inhibitory activity. His6-tagged recombinant human cyclin-dependent kinases CDK1/cyclin B1, CDK2/cyclin E, CDK4 and CDK7/cyclin H were expressed in sf9 cells using a baculovirus expression system. Recombinant cyclin D1 was expressed in E. coli. Proteins were purified by metal chelate affinity chromatography to greater than 90% homogeneity. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins, recombinant active ERK-2 (Upstate Biotechnology), or cyclic AMP-dependent kinase (PKA) catalytic subunit (Calbiochem Cat. 539487). Assays were performed in assay buffer (25 mM beta -glycerophosphate, 20 mM MOPS, 5 mM EGTA, 1 mM DTT, 1 mM Na3VO3, pH 7.4), into which were added 2-4 ug of active enzyme with appropriate substrates (purified histone H1 for CDK2, recombinant GST-retinoblastoma protein (residues 773-928) for CDK4.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 383.5, ALogP 3.38, HBA 8, HBD 3, PSA 100.78, QED 0.52
Compound (SMILES): CC[C@@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)C(O)C(C)C
InChIKey: AGGGWZCOULSEER-PYUWXLGESA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Assay: The compounds from the examples below were investigated for their CDK2/cyclin E, CDK1/cyclin B, CDK4/cyclin D1 and CDK7/cyclin H, ERK-2, and PKA inhibitory activity. His6-tagged recombinant human cyclin-dependent kinases CDK1/cyclin B1, CDK2/cyclin E, CDK4 and CDK7/cyclin H were expressed in sf9 cells using a baculovirus expression system. Recombinant cyclin D1 was expressed in E. coli. Proteins were purified by metal chelate affinity chromatography to greater than 90% homogeneity. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins, recombinant active ERK-2 (Upstate Biotechnology), or cyclic AMP-dependent kinase (PKA) catalytic subunit (Calbiochem Cat. 539487). Assays were performed in assay buffer (25 mM beta -glycerophosphate, 20 mM MOPS, 5 mM EGTA, 1 mM DTT, 1 mM Na3VO3, pH 7.4), into which were added 2-4 ug of active enzyme with appropriate substrates (purified histone H1 for CDK2, recombinant GST-retinoblastoma protein (residues 773-928) for CDK4.
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 397.53, ALogP 3.62, HBA 8, HBD 3, PSA 100.78, QED 0.51
Compound (SMILES): CC[C@@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)C(O)C(C)(C)C
InChIKey: XHPNYYOUZWOWNT-PYUWXLGESA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Kinase Assay: The compounds from the examples below were investigated for their CDK2/cyclin E, CDK1/cyclin B, CDK4/cyclin D1 and CDK7/cyclin H, ERK-2, and PKA inhibitory activity. His6-tagged recombinant human cyclin-dependent kinases CDK1/cyclin B1, CDK2/cyclin E, CDK4 and CDK7/cyclin H were expressed in sf9 cells using a baculovirus expression system. Recombinant cyclin D1 was expressed in E. coli. Proteins were purified by metal chelate affinity chromatography to greater than 90% homogeneity. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins, recombinant active ERK-2 (Upstate Biotechnology), or cyclic AMP-dependent kinase (PKA) catalytic subunit (Calbiochem Cat. 539487). Assays were performed in assay buffer (25 mM beta -glycerophosphate, 20 mM MOPS, 5 mM EGTA, 1 mM DTT, 1 mM Na3VO3, pH 7.4), into which were added 2-4 ug of active enzyme with appropriate substrates (purified histone H1 for CDK2, recombinant GST-retinoblastoma protein (residues 773-928) for CDK4.
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 411.55, ALogP 4.01, HBA 8, HBD 3, PSA 100.78, QED 0.51
Compound (SMILES): CC[C@@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)C(C)(C)O
InChIKey: SQUNXPPTEPGMQR-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Assay: The compounds from the examples below were investigated for their CDK2/cyclin E, CDK1/cyclin B, CDK4/cyclin D1 and CDK7/cyclin H, ERK-2, and PKA inhibitory activity. His6-tagged recombinant human cyclin-dependent kinases CDK1/cyclin B1, CDK2/cyclin E, CDK4 and CDK7/cyclin H were expressed in sf9 cells using a baculovirus expression system. Recombinant cyclin D1 was expressed in E. coli. Proteins were purified by metal chelate affinity chromatography to greater than 90% homogeneity. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins, recombinant active ERK-2 (Upstate Biotechnology), or cyclic AMP-dependent kinase (PKA) catalytic subunit (Calbiochem Cat. 539487). Assays were performed in assay buffer (25 mM beta -glycerophosphate, 20 mM MOPS, 5 mM EGTA, 1 mM DTT, 1 mM Na3VO3, pH 7.4), into which were added 2-4 ug of active enzyme with appropriate substrates (purified histone H1 for CDK2, recombinant GST-retinoblastoma protein (residues 773-928) for CDK4.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 383.5, ALogP 3.38, HBA 8, HBD 3, PSA 100.78, QED 0.55
Compound (SMILES): COc1cccc(CN(C)C(=O)c2cn(C)c3cc(-c4cn[nH]c4)ccc23)c1
InChIKey: IVRSXEYZAYEBMP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 374.44, ALogP 3.85, HBA 4, HBD 1, PSA 63.15, QED 0.58
Compound (SMILES): COc1cccc(CNC(=O)c2cn(-c3ccccc3)c3cc(-c4cn[nH]c4)ccc23)c1
InChIKey: ZYBXRSQAQUYTFT-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 422.49, ALogP 4.96, HBA 4, HBD 2, PSA 71.94, QED 0.41
Compound (SMILES): COc1cccc(CN(CCCN(C)C)C(=O)c2cn(C)c3cc(-c4cn[nH]c4)ccc23)c1
InChIKey: MKVNZTQLQDQPNH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 445.57, ALogP 4.17, HBA 5, HBD 1, PSA 66.39, QED 0.42
Compound (SMILES): COc1cccc(CN(CCN(C)C)C(=O)c2cn(C)c3cc(-c4cn[nH]c4)ccc23)c1
InChIKey: CCYQJESCIMFJHW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 431.54, ALogP 3.78, HBA 5, HBD 1, PSA 66.39, QED 0.46
Compound (SMILES): COc1cccc(CNC(=O)c2cn(CCCO)c3cc(-c4cn[nH]c4)ccc23)c1
InChIKey: SEGWEYROGYCRNC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 404.47, ALogP 3.35, HBA 5, HBD 3, PSA 92.17, QED 0.42
Compound (SMILES): COc1cccc(CNC(=O)c2cn(CCN(C)C)c3cc(-c4cn[nH]c4)ccc23)c1
InChIKey: NHEKWXIYYVKCAY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 417.51, ALogP 3.53, HBA 5, HBD 2, PSA 75.18, QED 0.46
Compound (SMILES): COc1cccc(CN(C)C(=O)c2cn(CCN(C)C)c3cc(-c4cn[nH]c4)ccc23)c1
InChIKey: OCYSOXLZJBAKGG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 431.54, ALogP 3.87, HBA 5, HBD 1, PSA 66.39, QED 0.46
Compound (SMILES): COc1cccc(CN(CCN(C)C)C(=O)c2cn(CCN3CCCC3)c3cc(-c4cn[nH]c4)ccc23)c1
InChIKey: NJEWXGRHRBUWSJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 514.67, ALogP 4.34, HBA 6, HBD 1, PSA 69.63, QED 0.32
Compound (SMILES): COc1cccc(CNC(=O)c2c[nH]c3nc(-c4cn[nH]c4)ccc23)c1
InChIKey: YOXPJLZIOXCBGO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 347.38, ALogP 2.89, HBA 4, HBD 3, PSA 95.69, QED 0.52
Compound (SMILES): COc1cccc(CN(C(=O)c2c[nH]c3nc(-c4cn[nH]c4)ccc23)C2CC2)c1
InChIKey: OPSKOBJDDUDMAW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 387.44, ALogP 3.77, HBA 4, HBD 2, PSA 86.9, QED 0.53
Compound (SMILES): CCN(Cc1cccc(OC)c1)C(=O)c1c[nH]c2nc(-c3cn[nH]c3)ccc12
InChIKey: DWFFOTBUFHRBSA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 375.43, ALogP 3.62, HBA 4, HBD 2, PSA 86.9, QED 0.54
Compound (SMILES): COc1cccc(CN(CCCN2CCN(C)CC2)C(=O)c2c[nH]c3nc(-c4cn[nH]c4)ccc23)c1
InChIKey: DAUYMMIZLDRLGQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 487.61, ALogP 3.24, HBA 6, HBD 2, PSA 93.38, QED 0.38
Compound (SMILES): COc1cccc(CNC(=O)c2cn(C)c3nc(-c4cn[nH]c4)ccc23)c1
InChIKey: XSFGUNMNRRRFQQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 361.41, ALogP 2.9, HBA 5, HBD 2, PSA 84.83, QED 0.57
Compound (SMILES): COc1cccc(CNC(=O)c2cn(CCN3CCCC3)c3nc(-c4cn[nH]c4)ccc23)c1
InChIKey: UFRZVVLEFMQDSZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 444.54, ALogP 3.46, HBA 6, HBD 2, PSA 88.07, QED 0.43
Compound (SMILES): COc1cccc(CNC(=O)c2[nH]c3cc(-c4cn[nH]c4)ccc3c2CN(C)C)c1
InChIKey: IIEPLDYDLYBUEY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 403.49, ALogP 3.56, HBA 4, HBD 3, PSA 86.04, QED 0.44
Compound (SMILES): COc1cccc(CNC(=O)c2[nH]c3cc(-c4cn[nH]c4)ccc3c2CN2CCOCC2)c1
InChIKey: USACHTMSCZBEJZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 445.52, ALogP 3.33, HBA 5, HBD 3, PSA 95.27, QED 0.41
Compound (SMILES): COc1cccc(CNC(=O)c2[nH]c3cc(-c4cn[nH]c4)ccc3c2CN2CCN(C)CC2)c1
InChIKey: AZXUVOMZBMJQRT-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 458.57, ALogP 3.24, HBA 5, HBD 3, PSA 89.28, QED 0.4
Compound (SMILES): COc1cccc(CNC(=O)c2[nH]c3cc(-c4cn[nH]c4)ccc3c2CN2CCCNCC2)c1
InChIKey: XQRURWYFVKRWAH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 458.57, ALogP 3.29, HBA 5, HBD 4, PSA 98.07, QED 0.34
Compound (SMILES): COc1cccc(CNC(=O)c2[nH]c3nc(-c4cn[nH]c4)ccc3c2CN2CCN(C)CC2)c1
InChIKey: MCRBBYMYLBISCB-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 459.55, ALogP 2.64, HBA 6, HBD 3, PSA 102.17, QED 0.39
Compound (SMILES): COc1cccc(CNC(=O)c2[nH]c3nc(-c4cn[nH]c4)ccc3c2CN2CCOCC2)c1
InChIKey: CZYVRBPRTGDQLG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 446.51, ALogP 2.72, HBA 6, HBD 3, PSA 108.16, QED 0.4
Compound (SMILES): CC(CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C([C@@H](O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O
InChIKey: MFIBBDYLQUDECT-JJHCDENKSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of recombinant human aldose reductase using dl-glyceraldehyde as substrate after 10 mins by spectrophotometry
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 516.68, ALogP 4.13, HBA 6, HBD 3, PSA 128.97, QED 0.45
Compound (SMILES): C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O
InChIKey: RERVSJVGWKIGTJ-RQLZKMEDSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of recombinant human aldose reductase using dl-glyceraldehyde as substrate after 10 mins by spectrophotometry
Measurement: IC50 = 43800 nM (pChEMBL 4.360000133514404)
Descriptors: MW 518.69, ALogP 3.92, HBA 6, HBD 4, PSA 132.13, QED 0.42
Compound (SMILES): CC(=O)O[C@@H]1C(=O)C2=C(C(=O)C[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)[C@]2(C)C(=O)C[C@H]([C@H](C)CC(=O)CC(C)C(=O)O)[C@@]12C
InChIKey: YCXUCEXEMJPDRZ-YIRLAGBYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to TNF-alpha (unknown origin)
Measurement: Kd = 2.45 nM (pChEMBL 8.609999656677246)
Descriptors: MW 572.7, ALogP 3.88, HBA 8, HBD 2, PSA 152.11, QED 0.43
Compound (SMILES): CC[C@@H](Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1)C(C)O
InChIKey: CVIBDXQYFNZNMA-BZSJEYESSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 368.49, ALogP 3.59, HBA 7, HBD 3, PSA 87.89, QED 0.56
Compound (SMILES): CC[C@H](Nc1nc(NCc2ccccn2)c2ncn(C(C)C)c2n1)C(C)O
InChIKey: KBBUFDNIKCQBPT-WUJWULDRSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 369.47, ALogP 2.99, HBA 8, HBD 3, PSA 100.78, QED 0.56
Compound (SMILES): CCC(O)[C@H](CC)Nc1nc(NCc2ccccn2)c2ncn(C(C)C)c2n1
InChIKey: DXWFIHMYKMOOAL-VYRBHSGPSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 383.5, ALogP 3.38, HBA 8, HBD 3, PSA 100.78, QED 0.52
Compound (SMILES): CC[C@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)C(C)O
InChIKey: SCACHXWSWJBIHG-WUJWULDRSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.47, ALogP 2.99, HBA 8, HBD 3, PSA 100.78, QED 0.56
Compound (SMILES): CCC(O)[C@H](CC)Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1
InChIKey: VFEDEOUBYBLDKN-VYRBHSGPSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 383.5, ALogP 3.38, HBA 8, HBD 3, PSA 100.78, QED 0.52
Compound (SMILES): CC[C@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)C(O)C(C)C
InChIKey: AGGGWZCOULSEER-ATNAJCNCSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 397.53, ALogP 3.62, HBA 8, HBD 3, PSA 100.78, QED 0.51
Compound (SMILES): CC[C@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)C(O)C(C)(C)C
InChIKey: XHPNYYOUZWOWNT-ATNAJCNCSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Kinase Assay: The compounds from the examples below were investigated for their CDK2/cyclin E, CDK1/cyclin B, CDK4/cyclin D1 and CDK7/cyclin H, ERK-2, and PKA inhibitory activity. His6-tagged recombinant human cyclin-dependent kinases CDK1/cyclin B1, CDK2/cyclin E, CDK4 and CDK7/cyclin H were expressed in sf9 cells using a baculovirus expression system. Recombinant cyclin D1 was expressed in E. coli. Proteins were purified by metal chelate affinity chromatography to greater than 90% homogeneity. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins, recombinant active ERK-2 (Upstate Biotechnology), or cyclic AMP-dependent kinase (PKA) catalytic subunit (Calbiochem Cat. 539487). Assays were performed in assay buffer (25 mM beta -glycerophosphate, 20 mM MOPS, 5 mM EGTA, 1 mM DTT, 1 mM Na3VO3, pH 7.4), into which were added 2-4 ug of active enzyme with appropriate substrates (purified histone H1 for CDK2, recombinant GST-retinoblastoma protein (residues 773-928) for CDK4.
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 411.55, ALogP 4.01, HBA 8, HBD 3, PSA 100.78, QED 0.51
Compound (SMILES): CC[C@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)C(C)(C)O
InChIKey: SQUNXPPTEPGMQR-HNNXBMFYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 383.5, ALogP 3.38, HBA 8, HBD 3, PSA 100.78, QED 0.55
Compound (SMILES): CC[C@H](Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1)C(C)O
InChIKey: CVIBDXQYFNZNMA-WMCAAGNKSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 368.49, ALogP 3.59, HBA 7, HBD 3, PSA 87.89, QED 0.56
Compound (SMILES): CCC(O)[C@H](CC)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: DCBVAYFYFOLMIC-BHWOMJMDSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 382.51, ALogP 3.98, HBA 7, HBD 3, PSA 87.89, QED 0.52
Compound (SMILES): CC[C@H](Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1)C(O)C(C)C
InChIKey: CCMLBTWPLDKEBS-KKFHFHRHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 396.54, ALogP 4.23, HBA 7, HBD 3, PSA 87.89, QED 0.5
Compound (SMILES): CC[C@H](Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1)C(C)(C)O
InChIKey: JBFPVHXMCIWHJX-INIZCTEOSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 382.51, ALogP 3.98, HBA 7, HBD 3, PSA 87.89, QED 0.55
Compound (SMILES): CC[C@@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)[C@H](C)O
InChIKey: SCACHXWSWJBIHG-DZGCQCFKSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Assay: The compounds from the examples below were investigated for their CDK2/cyclin E, CDK1/cyclin B, CDK4/cyclin D1 and CDK7/cyclin H, ERK-2, and PKA inhibitory activity. His6-tagged recombinant human cyclin-dependent kinases CDK1/cyclin B1, CDK2/cyclin E, CDK4 and CDK7/cyclin H were expressed in sf9 cells using a baculovirus expression system. Recombinant cyclin D1 was expressed in E. coli. Proteins were purified by metal chelate affinity chromatography to greater than 90% homogeneity. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins, recombinant active ERK-2 (Upstate Biotechnology), or cyclic AMP-dependent kinase (PKA) catalytic subunit (Calbiochem Cat. 539487). Assays were performed in assay buffer (25 mM beta -glycerophosphate, 20 mM MOPS, 5 mM EGTA, 1 mM DTT, 1 mM Na3VO3, pH 7.4), into which were added 2-4 ug of active enzyme with appropriate substrates (purified histone H1 for CDK2, recombinant GST-retinoblastoma protein (residues 773-928) for CDK4.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 369.47, ALogP 2.99, HBA 8, HBD 3, PSA 100.78, QED 0.56
Compound (SMILES): CC[C@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)[C@@H](C)O
InChIKey: SCACHXWSWJBIHG-HIFRSBDPSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 in human HT29 cells assessed as reduction in RNA polymerase 2 expression
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 369.47, ALogP 2.99, HBA 8, HBD 3, PSA 100.78, QED 0.56
Compound (SMILES): Cc1ccc(O)cc1CC[C@@H]1[C@@H](O)CC[C@]2(C)[C@@H]([C@H](C)/C=C/CC(C)C)CC[C@@H]12
InChIKey: ZXFBTQCKAZQQFA-CNIJLMKKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant human AKT1 using GSK3 (amino acids 14 to 27) as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.63, ALogP 6.68, HBA 2, HBD 2, PSA 40.46, QED 0.5
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H](CCc3cc(O)ccc3C)C(=O)CC[C@]12C)C(C)C
InChIKey: HEUHMWCGNUTYFR-SOVKOMHZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant human AKT1 using GSK3 (amino acids 14 to 27) as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.64, ALogP 7.27, HBA 2, HBD 1, PSA 37.3, QED 0.46