lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)Nc1cccc(CN2CC[C@H](Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: CPVFJCZYQSPUEE-SFHVURJKSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 647 nM (pChEMBL 6.190000057220459)
Descriptors: MW 385.49, ALogP 2.62, HBA 5, HBD 3, PSA 90.12, QED 0.61
Compound (SMILES): OCCOc1cccc(CN2CC[C@@H](Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: QPEIXLYASHZHRM-GOSISDBHSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 352.44, ALogP 2.62, HBA 5, HBD 3, PSA 73.41, QED 0.61
Compound (SMILES): CS(=O)(=O)Nc1cccc(CN2CC[C@@H](Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: CPVFJCZYQSPUEE-GOSISDBHSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 385.49, ALogP 2.62, HBA 5, HBD 3, PSA 90.12, QED 0.61
Compound (SMILES): NC(=O)COc1cccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: YXVDBONDQPTXQM-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 379.46, ALogP 2.5, HBA 5, HBD 3, PSA 96.27, QED 0.59
Compound (SMILES): NC(=O)Cn1ccc2ccc(CN3CCCC(Nc4ccc5[nH]ncc5c4)C3)cc21
InChIKey: NFKDKPROTAFVJH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 402.5, ALogP 3.08, HBA 5, HBD 3, PSA 91.97, QED 0.46
Compound (SMILES): c1cc2cc(CN3CCCC(Nc4ccc5[nH]ncc5c4)C3)ccc2[nH]1
InChIKey: PBHMZFQBWANQMI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 42.9 nM (pChEMBL 7.369999885559082)
Descriptors: MW 345.45, ALogP 4.12, HBA 3, HBD 3, PSA 59.74, QED 0.52
Compound (SMILES): OCCn1ccc2ccc(CN3CCCC(Nc4ccc5[nH]ncc5c4)C3)cc21
InChIKey: XEQSNPVXRPAPMJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 68.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 389.5, ALogP 3.59, HBA 5, HBD 3, PSA 69.11, QED 0.47
Compound (SMILES): CS(=O)(=O)Nc1cc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)ccc1Cl
InChIKey: UVIWSVMESNYYMT-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 433.96, ALogP 3.66, HBA 5, HBD 3, PSA 90.12, QED 0.55
Compound (SMILES): OCCN1CCc2ccc(CN3CCCC(Nc4ccc5[nH]ncc5c4)C3)cc21
InChIKey: BXCXZISLTZBGJO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 391.52, ALogP 2.99, HBA 5, HBD 3, PSA 67.42, QED 0.6
Compound (SMILES): NC(=O)Cn1ccc2cc(CN3CCCC(Nc4ccc5[nH]ncc5c4)C3)ccc21
InChIKey: ZDVHDXIPAZIVTH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 402.5, ALogP 3.08, HBA 5, HBD 3, PSA 91.97, QED 0.46
Compound (SMILES): NC(=O)Cn1ccc2ccc(CN3CCC[C@@H](Nc4ccc5[nH]ncc5c4)C3)cc21
InChIKey: NFKDKPROTAFVJH-HXUWFJFHSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 69.2 nM (pChEMBL 7.159999847412109)
Descriptors: MW 402.5, ALogP 3.08, HBA 5, HBD 3, PSA 91.97, QED 0.46
Compound (SMILES): NC(=O)Cn1ccc2ccc(CN3CCC[C@H](Nc4ccc5[nH]ncc5c4)C3)cc21
InChIKey: NFKDKPROTAFVJH-FQEVSTJZSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 402.5, ALogP 3.08, HBA 5, HBD 3, PSA 91.97, QED 0.46
Compound (SMILES): OCCn1ccc2ccc(CN3CCC[C@@H](Nc4ccc5[nH]ncc5c4)C3)cc21
InChIKey: XEQSNPVXRPAPMJ-OAQYLSRUSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 389.5, ALogP 3.59, HBA 5, HBD 3, PSA 69.11, QED 0.47
Compound (SMILES): OCCn1ccc2ccc(CN3CCC[C@H](Nc4ccc5[nH]ncc5c4)C3)cc21
InChIKey: XEQSNPVXRPAPMJ-NRFANRHFSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 389.5, ALogP 3.59, HBA 5, HBD 3, PSA 69.11, QED 0.47
Compound (SMILES): CC(=O)NCCOc1cccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: HUVLXAMZMWMEAO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 407.52, ALogP 3.15, HBA 5, HBD 3, PSA 82.28, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)Cn1ccc2cc(CN3CCCC(Nc4ccc5[nH]ncc5c4)C3)ccc21
InChIKey: RSVIPIAJFPYMNJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 459.59, ALogP 4.94, HBA 6, HBD 2, PSA 75.18, QED 0.4
Compound (SMILES): OC[C@H](O)COc1cccc(CN2CCC[C@@H](Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: OXZZTYUKEITHSD-UXHICEINSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 859 nM (pChEMBL 6.070000171661377)
Descriptors: MW 396.49, ALogP 2.37, HBA 6, HBD 4, PSA 93.64, QED 0.47
Compound (SMILES): OCCn1ccc2cc(CN3CCCC(Nc4ccc5[nH]ncc5c4)C3)ccc21
InChIKey: PBBCVKDKPWRTSW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 389.5, ALogP 3.59, HBA 5, HBD 3, PSA 69.11, QED 0.47
Compound (SMILES): OC[C@@H](O)COc1cccc(CN2CCC[C@@H](Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: OXZZTYUKEITHSD-WOJBJXKFSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 396.49, ALogP 2.37, HBA 6, HBD 4, PSA 93.64, QED 0.47
Compound (SMILES): C[C@@H](O)COc1cccc(CN2CCC[C@@H](Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: IHCQSKFOQWOBBA-OXQOHEQNSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 862 nM (pChEMBL 6.059999942779541)
Descriptors: MW 380.49, ALogP 3.4, HBA 5, HBD 3, PSA 73.41, QED 0.59
Compound (SMILES): OC(O)COc1cccc(CN2CCC[C@H](Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: WBAPFZOYCFZQQN-SFHVURJKSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 382.46, ALogP 2.33, HBA 6, HBD 4, PSA 93.64, QED 0.47
Compound (SMILES): C[C@@H](O)COc1cccc(CN2CCC[C@H](Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: IHCQSKFOQWOBBA-UZLBHIALSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 380.49, ALogP 3.4, HBA 5, HBD 3, PSA 73.41, QED 0.59
Compound (SMILES): O=C(O)Cn1ccc2cc(CN3CCCC(Nc4ccc5[nH]ncc5c4)C3)ccc21
InChIKey: QBXDKOPEYCIHQK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 403.49, ALogP 3.68, HBA 5, HBD 3, PSA 86.18, QED 0.46
Compound (SMILES): CCS(=O)(=O)Nc1cccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: DSSHWWLYALEYJS-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 413.55, ALogP 3.4, HBA 5, HBD 3, PSA 90.12, QED 0.55
Compound (SMILES): CN(c1cccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)c1)S(C)(=O)=O
InChIKey: ATFSXSWVVPUEBE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 413.55, ALogP 3.04, HBA 5, HBD 2, PSA 81.33, QED 0.65
Compound (SMILES): CC(=O)NCc1cccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: CDKZHWZCXRRPDX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 377.49, ALogP 3.28, HBA 4, HBD 3, PSA 73.05, QED 0.62
Compound (SMILES): CCS(=O)(=O)Nc1cccc(CN2CCC[C@@H](Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: DSSHWWLYALEYJS-HXUWFJFHSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 413.55, ALogP 3.4, HBA 5, HBD 3, PSA 90.12, QED 0.55
Compound (SMILES): CCS(=O)(=O)Nc1cccc(CN2CCC[C@H](Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: DSSHWWLYALEYJS-FQEVSTJZSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 59.2 nM (pChEMBL 7.230000019073486)
Descriptors: MW 413.55, ALogP 3.4, HBA 5, HBD 3, PSA 90.12, QED 0.55
Compound (SMILES): O=C(O)COc1cccc(CN2CCC[C@@H](Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: BPRCQSXHYHFFRW-GOSISDBHSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 879 nM (pChEMBL 6.059999942779541)
Descriptors: MW 380.45, ALogP 3.1, HBA 5, HBD 3, PSA 90.48, QED 0.58
Compound (SMILES): OCCOc1cccc(CN2CCC(Nc3ccc4[nH]ncc4c3)CC2)c1
InChIKey: UDCBPDAHRGAKOJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 366.46, ALogP 3.01, HBA 5, HBD 3, PSA 73.41, QED 0.6
Compound (SMILES): COc1ccc(CN2CCCC(Nc3cccc4cnccc34)C2)cc1
InChIKey: CINLZTAGAYPKGA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 98.8 nM (pChEMBL 7)
Descriptors: MW 347.46, ALogP 4.32, HBA 4, HBD 1, PSA 37.39, QED 0.75
Compound (SMILES): CS(=O)(=O)c1ccc(CN2CCCC(Nc3cccc4cnccc34)C2)cc1
InChIKey: XSYWGPNWBBDYPP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 395.53, ALogP 3.71, HBA 5, HBD 1, PSA 62.3, QED 0.71
Compound (SMILES): N#Cc1cccc(CN2CCCC(Nc3cccc4cnccc34)C2)c1
InChIKey: HGIRVGIKIQKKOC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 5720 nM (pChEMBL 5.239999771118164)
Descriptors: MW 342.45, ALogP 4.18, HBA 4, HBD 1, PSA 51.95, QED 0.77
Compound (SMILES): CC(=O)Nc1ccc(CN2CCCC(Nc3cccc4cnccc34)C2)cc1
InChIKey: LBXZGQULVZGSNR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 374.49, ALogP 4.27, HBA 4, HBD 2, PSA 57.26, QED 0.7
Compound (SMILES): CS(=O)(=O)c1ccc(CN2CCC(Nc3cccc4cnccc34)C2)cc1
InChIKey: IERPXRYTDDRYGB-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 381.5, ALogP 3.32, HBA 5, HBD 1, PSA 62.3, QED 0.73
Compound (SMILES): c1ccc(CN2CCC(Nc3cccc4cnccc34)C2)cc1
InChIKey: YRCNFZIFNSAAQU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 73.9 nM (pChEMBL 7.130000114440918)
Descriptors: MW 303.41, ALogP 3.92, HBA 3, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): N#Cc1cccc(CN2CCC(Nc3cccc4cnccc34)C2)c1
InChIKey: DJUWCELEOPHKCD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 328.42, ALogP 3.79, HBA 4, HBD 1, PSA 51.95, QED 0.79
Compound (SMILES): CC(=O)Nc1ccc(CN2CCC(Nc3cccc4cnccc34)C2)cc1
InChIKey: YCCKDGUXWPCDCH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 360.46, ALogP 3.88, HBA 4, HBD 2, PSA 57.26, QED 0.72
Compound (SMILES): CSc1ccc(CN2CCCC(Nc3cccc4cnccc34)C2)cc1
InChIKey: DMQNUCUGOVADJT-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 363.53, ALogP 5.03, HBA 4, HBD 1, PSA 28.16, QED 0.64
Compound (SMILES): c1cc(NC2CCCN(Cc3ccc(C4CC4)cc3)C2)c2ccncc2c1
InChIKey: NWQAWCOYBNUWPT-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 357.5, ALogP 5.19, HBA 3, HBD 1, PSA 28.16, QED 0.68
Compound (SMILES): c1cc(CN2CCCC(Nc3cccc4cnccc34)C2)cc(C2CC2)c1
InChIKey: CLCMIAAQLBZPHZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 357.5, ALogP 5.19, HBA 3, HBD 1, PSA 28.16, QED 0.68
Compound (SMILES): c1cc(NC2CCCN(Cc3ccc(SC4CC4)cc3)C2)c2ccncc2c1
InChIKey: XPXJREKHQWNIQZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 389.57, ALogP 5.57, HBA 4, HBD 1, PSA 28.16, QED 0.6
Compound (SMILES): c1ccc(CN2CCCC(Nc3cccc4cnccc34)CC2)cc1
InChIKey: GLPNDMBVKNMSLG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 331.46, ALogP 4.7, HBA 3, HBD 1, PSA 28.16, QED 0.75
Compound (SMILES): Clc1ccc(CN2CCCC(Nc3cccc4cnccc34)C2)cc1Cl
InChIKey: HMBSLPNVVKIQGR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 386.33, ALogP 5.62, HBA 3, HBD 1, PSA 28.16, QED 0.63
Compound (SMILES): FC(F)(F)c1cccc(CN2CCCC(Nc3cccc4cnccc34)C2)c1
InChIKey: KTQNVPQFJGMQDM-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 4190 nM (pChEMBL 5.380000114440918)
Descriptors: MW 385.43, ALogP 5.33, HBA 3, HBD 1, PSA 28.16, QED 0.66
Compound (SMILES): Clc1ccc(CN2CCC(Nc3cccc4cnccc34)C2)cc1Cl
InChIKey: DMPFVMAOEFGDNT-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 716 nM (pChEMBL 6.139999866485596)
Descriptors: MW 372.3, ALogP 5.23, HBA 3, HBD 1, PSA 28.16, QED 0.68
Compound (SMILES): COc1ccc(CN2CCC(Nc3cccc4cnccc34)C2)cc1
InChIKey: UGTSHNFNZYDEGQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 333.44, ALogP 3.93, HBA 4, HBD 1, PSA 37.39, QED 0.77
Compound (SMILES): FC(F)(F)c1cccc(CN2CCC(Nc3cccc4cnccc34)C2)c1
InChIKey: SSRBFIKGFONJBY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 371.41, ALogP 4.94, HBA 3, HBD 1, PSA 28.16, QED 0.7
Compound (SMILES): c1cc(N[C@H]2CCN(Cc3ccc(C4CC4)cc3)C2)c2ccncc2c1
InChIKey: LMORZGYOIOJSPZ-NRFANRHFSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 343.47, ALogP 4.8, HBA 3, HBD 1, PSA 28.16, QED 0.72
Compound (SMILES): c1cc(CN2CC[C@@H](Nc3cccc4cnccc34)C2)cc(C2CC2)c1
InChIKey: ZOHRKOKZKGNCNH-OAQYLSRUSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 343.47, ALogP 4.8, HBA 3, HBD 1, PSA 28.16, QED 0.72
Compound (SMILES): c1cc(N[C@@H]2CCN(Cc3ccc(SC4CC4)cc3)C2)c2ccncc2c1
InChIKey: SPMSXTGVXFPBBK-LJQANCHMSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 375.54, ALogP 5.18, HBA 4, HBD 1, PSA 28.16, QED 0.64
Compound (SMILES): c1cc(N[C@@H]2CCN(Cc3ccc(C4CC4)cc3)C2)c2ccncc2c1
InChIKey: LMORZGYOIOJSPZ-OAQYLSRUSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 343.47, ALogP 4.8, HBA 3, HBD 1, PSA 28.16, QED 0.72
Compound (SMILES): c1cc(CN2CC[C@H](Nc3cccc4cnccc34)C2)cc(C2CC2)c1
InChIKey: ZOHRKOKZKGNCNH-NRFANRHFSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.47, ALogP 4.8, HBA 3, HBD 1, PSA 28.16, QED 0.72
Compound (SMILES): c1cc(N[C@H]2CCN(Cc3ccc(SC4CC4)cc3)C2)c2ccncc2c1
InChIKey: SPMSXTGVXFPBBK-IBGZPJMESA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 8920 nM (pChEMBL 5.050000190734863)
Descriptors: MW 375.54, ALogP 5.18, HBA 4, HBD 1, PSA 28.16, QED 0.64
Compound (SMILES): Cc1ccc(CN2CC[C@@H](Nc3cccc4cnccc34)C2)cc1
InChIKey: UQCGQZYLCBENSJ-LJQANCHMSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 317.44, ALogP 4.23, HBA 3, HBD 1, PSA 28.16, QED 0.78
Compound (SMILES): CSc1ccc(CN2CC[C@@H](Nc3cccc4cnccc34)C2)cc1
InChIKey: IQUZIVDCVRBBFR-GOSISDBHSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 6330 nM (pChEMBL 5.199999809265137)
Descriptors: MW 349.5, ALogP 4.64, HBA 4, HBD 1, PSA 28.16, QED 0.68
Compound (SMILES): Clc1ccc(CN2CC[C@@H](Nc3cccc4cnccc34)C2)cc1
InChIKey: UGWBCYQPCXKMGF-GOSISDBHSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 337.85, ALogP 4.57, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): Cc1ccc(CN2CC[C@H](Nc3cccc4cnccc34)C2)cc1
InChIKey: UQCGQZYLCBENSJ-IBGZPJMESA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 789 nM (pChEMBL 6.099999904632568)
Descriptors: MW 317.44, ALogP 4.23, HBA 3, HBD 1, PSA 28.16, QED 0.78
Compound (SMILES): CSc1ccc(CN2CC[C@H](Nc3cccc4cnccc34)C2)cc1
InChIKey: IQUZIVDCVRBBFR-SFHVURJKSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 349.5, ALogP 4.64, HBA 4, HBD 1, PSA 28.16, QED 0.68
Compound (SMILES): Clc1ccc(CN2CC[C@H](Nc3cccc4cnccc34)C2)cc1
InChIKey: UGWBCYQPCXKMGF-SFHVURJKSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 337.85, ALogP 4.57, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): C#Cc1ccc(CN2CC[C@@H](Nc3cccc4cnccc34)C2)cc1
InChIKey: MIMFSAOPASEOEY-HXUWFJFHSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 327.43, ALogP 3.9, HBA 3, HBD 1, PSA 28.16, QED 0.74
Compound (SMILES): OCCOc1cccc(CN2CC[C@H](Nc3cccc4cnccc34)C2)c1
InChIKey: HRCKLYFDWWYCLS-IBGZPJMESA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 363.46, ALogP 3.29, HBA 5, HBD 2, PSA 57.62, QED 0.67
Compound (SMILES): CS(=O)(=O)Nc1cccc(CN2CCC[C@@H](Nc3cccc4cnccc34)C2)c1
InChIKey: JVACKTOSODNYNH-HXUWFJFHSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 410.54, ALogP 3.68, HBA 5, HBD 2, PSA 74.33, QED 0.65
Compound (SMILES): OCCOc1cccc(CN2CCC[C@@H](Nc3cccc4cnccc34)C2)c1
InChIKey: VDEVCBVUHZCKCU-HXUWFJFHSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 377.49, ALogP 3.68, HBA 5, HBD 2, PSA 57.62, QED 0.66
Compound (SMILES): CS(=O)(=O)Nc1cccc(CN2CC[C@H](Nc3cccc4cnccc34)C2)c1
InChIKey: ZRMHZVWQKSOWAN-IBGZPJMESA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 396.52, ALogP 3.29, HBA 5, HBD 2, PSA 74.33, QED 0.67
Compound (SMILES): OCCOc1cccc(CN2CCC[C@H](Nc3cccc4cnccc34)C2)c1
InChIKey: VDEVCBVUHZCKCU-FQEVSTJZSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 377.49, ALogP 3.68, HBA 5, HBD 2, PSA 57.62, QED 0.66
Compound (SMILES): CS(=O)(=O)Nc1cccc(CN2CCC[C@H](Nc3cccc4cnccc34)C2)c1
InChIKey: JVACKTOSODNYNH-FQEVSTJZSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 410.54, ALogP 3.68, HBA 5, HBD 2, PSA 74.33, QED 0.65
Compound (SMILES): CS(=O)(=O)Nc1cccc(CN2CC[C@@H](Nc3cccc4cnccc34)C2)c1
InChIKey: ZRMHZVWQKSOWAN-LJQANCHMSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 396.52, ALogP 3.29, HBA 5, HBD 2, PSA 74.33, QED 0.67
Compound (SMILES): OCCOc1cccc(CN2CC[C@@H](Nc3cccc4cnccc34)C2)c1
InChIKey: HRCKLYFDWWYCLS-LJQANCHMSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 363.46, ALogP 3.29, HBA 5, HBD 2, PSA 57.62, QED 0.67
Compound (SMILES): NC(=O)COc1cccc(CN2CC[C@@H](Nc3cccc4cnccc34)C2)c1
InChIKey: XJBMIEOOJSNFLV-GOSISDBHSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 376.46, ALogP 2.79, HBA 5, HBD 2, PSA 80.48, QED 0.66
Compound (SMILES): CCS(=O)(=O)Nc1cccc(CN2CC[C@@H](Nc3cccc4cnccc34)C2)c1
InChIKey: CNFJHJMGGNMYDX-HXUWFJFHSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 410.54, ALogP 3.68, HBA 5, HBD 2, PSA 74.33, QED 0.62
Compound (SMILES): O=C(COc1cccc(CN2CC[C@@H](Nc3cccc4cnccc34)C2)c1)N1CCOCC1
InChIKey: CVQXJHBUWUKUAE-JOCHJYFZSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 446.55, ALogP 3.16, HBA 6, HBD 1, PSA 66.93, QED 0.6
Compound (SMILES): O=C(O)COc1cccc(CN2CC[C@@H](Nc3cccc4cnccc34)C2)c1
InChIKey: UPWDVLSJGHGBFP-GOSISDBHSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 377.44, ALogP 3.38, HBA 5, HBD 2, PSA 74.69, QED 0.66
Compound (SMILES): OC[C@]12CO[C@](c3ccc(Cl)c(Cc4ccc(OCCOC5CC5)cc4)c3)(O1)[C@H](O)[C@@H](O)[C@@H]2O
InChIKey: VCZVXZUEEYJYLC-UBCNIHEASA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q923I7
Assay: Inhibition Assay: Inhibitory activity of the compounds using SGLT1 and SGLT2.
Measurement: IC50 = 9.53 nM (pChEMBL 8.020000457763672)
Descriptors: MW 492.95, ALogP 1.52, HBA 8, HBD 4, PSA 117.84, QED 0.39
Compound (SMILES): OC[C@]12COC(c3ccc(Cl)c(Cc4ccc5c(c4)CCO5)c3)(O1)[C@H](O)[C@@H](O)[C@@H]2O
InChIKey: CBFXWKNXMYIBMA-ZEMVHIBLSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q923I7
Assay: Inhibition Assay: Inhibitory activity of the compounds using SGLT1 and SGLT2.
Measurement: IC50 = 1.49 nM (pChEMBL 8.829999923706055)
Descriptors: MW 434.87, ALogP 0.89, HBA 7, HBD 4, PSA 108.61, QED 0.57
Compound (SMILES): OC[C@]12COC(c3ccc(Cl)c(Cc4ccc(OCC(F)(F)F)cc4)c3)(O1)[C@H](O)[C@@H](O)[C@@H]2O
InChIKey: CFAHXDCMZVZTKY-QBSQKGQOSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q923I7
Assay: Inhibition Assay: Inhibitory activity of the compounds using SGLT1 and SGLT2.
Measurement: IC50 = 4.58 nM (pChEMBL 8.34000015258789)
Descriptors: MW 490.86, ALogP 1.9, HBA 7, HBD 4, PSA 108.61, QED 0.49
Compound (SMILES): CC1CN(C(=O)CC#N)C12CCCN(c1ncnc3[nH]ccc13)C2
InChIKey: YAGUGWDMCPHBFF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 324.39, ALogP 1.69, HBA 5, HBD 1, PSA 88.91, QED 0.91
Compound (SMILES): N#CCC(=O)N1CCC12CCCN(c1ncnc3[nH]ccc13)C2
InChIKey: YBSXGRXZZZBXRI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 310.36, ALogP 1.44, HBA 5, HBD 1, PSA 88.91, QED 0.91
Compound (SMILES): N#CCC(=O)N1CC(F)(F)C12CCN(c1ncnc3[nH]ccc13)C2
InChIKey: PQJZDRGCMDQMMR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (780 to end residues) expressed in baculovirus infected Sf9 cells using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 332.31, ALogP 1.3, HBA 5, HBD 1, PSA 88.91, QED 0.9
Compound (SMILES): N#CCC(=O)N1CC(F)(F)C12CCCN(c1ncnc3[nH]ccc13)C2
InChIKey: VUHWQBJVFDDFAF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (780 to end residues) expressed in baculovirus infected Sf9 cells using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 346.34, ALogP 1.69, HBA 5, HBD 1, PSA 88.91, QED 0.89
Compound (SMILES): CC1CN(C(=O)CC#N)C12CCN(c1ncnc3[nH]ccc13)C2
InChIKey: LOWWYYZBZNSPDT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 310.36, ALogP 1.3, HBA 5, HBD 1, PSA 88.91, QED 0.9
Compound (SMILES): N#CCC(=O)N1CCCC12CCCN(c1ncnc3[nH]ccc13)C2
InChIKey: OTLJPDNWNUSUFF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (780 to end residues) expressed in baculovirus infected Sf9 cells using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 324.39, ALogP 1.83, HBA 5, HBD 1, PSA 88.91, QED 0.91