lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1cc(N2CCOCC2)ccc1CN1CCCC(Nc2ccc3[nH]ncc3c2)C1
InChIKey: BMTAHBGHVDJLDW-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 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 391.52, ALogP 3.48, HBA 5, HBD 2, PSA 56.42, QED 0.7
Compound (SMILES): CC(C)Cc1ccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)cc1
InChIKey: YCZBQURQZXYEHI-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 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 362.52, ALogP 4.84, HBA 3, HBD 2, PSA 43.95, QED 0.66
Compound (SMILES): CCCCc1ccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)cc1
InChIKey: MCOKCTAPEUYJLT-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 = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 362.52, ALogP 4.98, HBA 3, HBD 2, PSA 43.95, QED 0.62
Compound (SMILES): CC(C)Oc1ccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)cc1
InChIKey: HIYQICVQFRZMAK-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 = 9980 nM (pChEMBL 5)
Descriptors: MW 364.49, ALogP 4.43, HBA 4, HBD 2, PSA 53.18, QED 0.68
Compound (SMILES): Cc1cccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)c1C
InChIKey: ATNOGRXONZLRGS-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 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 334.47, ALogP 4.26, HBA 3, HBD 2, PSA 43.95, QED 0.75
Compound (SMILES): CCSc1ccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)cc1
InChIKey: DLTBJFNKVNSDQJ-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 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 366.53, ALogP 4.75, HBA 4, HBD 2, PSA 43.95, QED 0.62
Compound (SMILES): OCCOc1ccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)cc1
InChIKey: CIHPIJHUAGKONW-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 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 366.46, ALogP 3.01, HBA 5, HBD 3, PSA 73.41, QED 0.6
Compound (SMILES): CN(C)Cc1ccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)cc1
InChIKey: YKVGSJWLOZXWNB-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 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 363.51, ALogP 3.7, HBA 4, HBD 2, PSA 47.19, QED 0.7
Compound (SMILES): c1cc(C2CC2)ccc1CN1CCCC(Nc2ccc3[nH]ncc3c2)C1
InChIKey: QUJOREAGMCLAOO-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 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 346.48, ALogP 4.52, HBA 3, HBD 2, PSA 43.95, QED 0.71
Compound (SMILES): c1cc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)cc(C2CC2)c1
InChIKey: QQPGUHWCZXHDEH-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 = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 346.48, ALogP 4.52, HBA 3, HBD 2, PSA 43.95, QED 0.71
Compound (SMILES): FC(F)(F)Oc1ccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)cc1
InChIKey: KOYYUKQDESGUIT-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 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 390.41, ALogP 4.54, HBA 4, HBD 2, PSA 53.18, QED 0.67
Compound (SMILES): CC(C)c1ccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)cc1
InChIKey: SYMSBEWTPUJRTA-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 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 348.49, ALogP 4.76, HBA 3, HBD 2, PSA 43.95, QED 0.7
Compound (SMILES): Cc1ccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)c(C)c1
InChIKey: FHLWBDTURRAKOU-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 334.47, ALogP 4.26, HBA 3, HBD 2, PSA 43.95, QED 0.75
Compound (SMILES): OCc1ccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)cc1
InChIKey: NVXGZQGKWLMDKQ-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 = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 336.44, ALogP 3.13, HBA 4, HBD 3, PSA 64.18, QED 0.67
Compound (SMILES): c1cc(SC2CC2)ccc1CN1CCCC(Nc2ccc3[nH]ncc3c2)C1
InChIKey: XOGZXGLZHJWWDZ-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 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 378.55, ALogP 4.89, HBA 4, HBD 2, PSA 43.95, QED 0.64
Compound (SMILES): CC(C)(C)OC(=O)NCc1ccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)cc1
InChIKey: ISELFPMOKIIBKF-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 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 435.57, ALogP 4.66, HBA 5, HBD 3, PSA 82.28, QED 0.52
Compound (SMILES): CS(=O)(=O)Cc1ccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)cc1
InChIKey: CWXOVADRAJYZRV-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 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 398.53, ALogP 3.18, HBA 5, HBD 2, PSA 78.09, QED 0.67
Compound (SMILES): c1ccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)CC2)cc1
InChIKey: ZEXSBYLPWGIPBR-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 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 320.44, ALogP 4.03, HBA 3, HBD 2, PSA 43.95, QED 0.76
Compound (SMILES): CN(C)c1ccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)cc1
InChIKey: IISNQHYBSOMGPJ-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 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 349.48, ALogP 3.71, HBA 4, HBD 2, PSA 47.19, QED 0.74
Compound (SMILES): CCc1ccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)cc1
InChIKey: GXRPIGJWZJONKF-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 = 86.9 nM (pChEMBL 7.059999942779541)
Descriptors: MW 334.47, ALogP 4.2, HBA 3, HBD 2, PSA 43.95, QED 0.73
Compound (SMILES): C#Cc1ccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)cc1
InChIKey: FQZNIWQVFRJDOJ-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 = 69.1 nM (pChEMBL 7.159999847412109)
Descriptors: MW 330.44, ALogP 3.62, HBA 3, HBD 2, PSA 43.95, QED 0.72
Compound (SMILES): NCc1ccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)cc1
InChIKey: LFRWJOOFIZGJRS-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 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 335.45, ALogP 3.1, HBA 4, HBD 3, PSA 69.97, QED 0.67
Compound (SMILES): CC(=O)c1ccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)cc1
InChIKey: RZPNBOIDKHKPQD-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 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 348.45, ALogP 3.84, HBA 4, HBD 2, PSA 61.02, QED 0.69
Compound (SMILES): C=Cc1ccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)cc1
InChIKey: DQNYJGMBMWJKJV-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 = 69.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 332.45, ALogP 4.28, HBA 3, HBD 2, PSA 43.95, QED 0.73
Compound (SMILES): N#Cc1ccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)cc1
InChIKey: LFXXHSZZBJKJJF-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 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 331.42, ALogP 3.51, HBA 4, HBD 2, PSA 67.74, QED 0.77
Compound (SMILES): OCCOc1cccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: PDNRANQFZBPQEF-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 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 366.46, ALogP 3.01, HBA 5, HBD 3, PSA 73.41, QED 0.6
Compound (SMILES): CSc1cccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: NGHLZEZXRFLFJC-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 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 352.51, ALogP 4.36, HBA 4, HBD 2, PSA 43.95, QED 0.67
Compound (SMILES): CS(=O)(=O)Cc1cccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: LDHMTLKGXAMHJD-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 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 398.53, ALogP 3.18, HBA 5, HBD 2, PSA 78.09, QED 0.67
Compound (SMILES): OCC#Cc1ccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)cc1
InChIKey: IUBQYUTWCSGHJN-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 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 360.46, ALogP 2.98, HBA 4, HBD 3, PSA 64.18, QED 0.63
Compound (SMILES): OCCC#Cc1ccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)cc1
InChIKey: IBZCJNIYGGMRCN-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 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 374.49, ALogP 3.37, HBA 4, HBD 3, PSA 64.18, QED 0.6
Compound (SMILES): C(#CC1CC1)c1ccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)cc1
InChIKey: AIEDMXUFXQBODU-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 = 6510 nM (pChEMBL 5.190000057220459)
Descriptors: MW 370.5, ALogP 4.4, HBA 3, HBD 2, PSA 43.95, QED 0.67
Compound (SMILES): Brc1cccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: RKFCSIVIFMVTFQ-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 = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 385.31, ALogP 4.4, HBA 3, HBD 2, PSA 43.95, QED 0.7
Compound (SMILES): Oc1cccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: ZEAHQEHAYJCLND-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 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 322.41, ALogP 3.35, HBA 4, HBD 3, PSA 64.18, QED 0.69
Compound (SMILES): C#Cc1cccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: ISVDVUHFFNAXRM-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 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 330.44, ALogP 3.62, HBA 3, HBD 2, PSA 43.95, QED 0.72
Compound (SMILES): CS(=O)(=O)c1cccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: OLGYHXPKEZCVEP-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 = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 384.51, ALogP 3.04, HBA 5, HBD 2, PSA 78.09, QED 0.71
Compound (SMILES): Nc1n[nH]c2ccc(NC3CCCN(Cc4ccccc4)C3)cc12
InChIKey: DRPKTUXIYDJYFK-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 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 321.43, ALogP 3.22, HBA 4, HBD 3, PSA 69.97, QED 0.69
Compound (SMILES): CS(=O)(=O)Nc1cccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: VYDWBAYBPOUUPX-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 = 62.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 399.52, ALogP 3.01, HBA 5, HBD 3, PSA 90.12, QED 0.59
Compound (SMILES): c1cc2cc(CN3CCCC(Nc4ccc5[nH]ncc5c4)C3)ccc2o1
InChIKey: PLAYNEJTZXFWOI-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 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 346.43, ALogP 4.39, HBA 4, HBD 2, PSA 57.09, QED 0.58
Compound (SMILES): c1cc2c(cc1CN1CCCC(Nc3ccc4[nH]ncc4c3)C1)OCCO2
InChIKey: SFATVUFGJJLYSY-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 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 364.45, ALogP 3.41, HBA 5, HBD 2, PSA 62.41, QED 0.74
Compound (SMILES): c1cc2cc(CN3CCCC(Nc4ccc5[nH]ncc5c4)C3)ccc2s1
InChIKey: HHDLBGHLDFIDKP-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 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 362.5, ALogP 4.85, HBA 4, HBD 2, PSA 43.95, QED 0.55
Compound (SMILES): NC(=O)c1cccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: GGWYWWPWWDQMKJ-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 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 349.44, ALogP 2.74, HBA 4, HBD 3, PSA 87.04, QED 0.66
Compound (SMILES): NS(=O)(=O)c1cccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: JSQRFMBGAVZKFV-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 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 385.49, ALogP 2.29, HBA 5, HBD 3, PSA 104.11, QED 0.63
Compound (SMILES): CC(C)(C)OC(=O)NCc1cccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: YMLDXRSLJHAWSZ-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 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 435.57, ALogP 4.66, HBA 5, HBD 3, PSA 82.28, QED 0.52
Compound (SMILES): Cc1ccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)cc1OCCO
InChIKey: GCWJCJSCGSLPQM-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 = 47.5 nM (pChEMBL 7.320000171661377)
Descriptors: MW 380.49, ALogP 3.32, HBA 5, HBD 3, PSA 73.41, QED 0.59
Compound (SMILES): Cc1ccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)cc1O
InChIKey: FUXNTHGNLGWQIQ-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 336.44, ALogP 3.65, HBA 4, HBD 3, PSA 64.18, QED 0.68
Compound (SMILES): CCOC(=O)COc1cccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: YCNQEIDRNDLZLW-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 = 87.2 nM (pChEMBL 7.059999942779541)
Descriptors: MW 408.5, ALogP 3.58, HBA 6, HBD 2, PSA 79.48, QED 0.55
Compound (SMILES): NCc1cccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: LNAVORGTPYZRDM-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 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 335.45, ALogP 3.1, HBA 4, HBD 3, PSA 69.97, QED 0.67
Compound (SMILES): Clc1ccc(CN2CCC(Nc3ccc4[nH]ncc4c3)C2)cc1Cl
InChIKey: YEQSMZIHQJMAEK-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 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 361.28, ALogP 4.56, HBA 3, HBD 2, PSA 43.95, QED 0.72
Compound (SMILES): FC(F)(F)c1cccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: QOYNRBLJACVNTD-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 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 374.41, ALogP 4.66, HBA 3, HBD 2, PSA 43.95, QED 0.7
Compound (SMILES): FC(F)(F)c1cccc(CN2CCC(Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: PLCVJJUVIKQFPG-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 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 360.38, ALogP 4.27, HBA 3, HBD 2, PSA 43.95, QED 0.73
Compound (SMILES): CCOc1cccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: SXUKHUQRLXBBJH-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 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 350.47, ALogP 4.04, HBA 4, HBD 2, PSA 53.18, QED 0.7
Compound (SMILES): Cc1cccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: FBTVCBZERAOKBT-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 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 320.44, ALogP 3.95, HBA 3, HBD 2, PSA 43.95, QED 0.76
Compound (SMILES): COc1ccccc1CN1CCCC(Nc2ccc3[nH]ncc3c2)C1
InChIKey: XGAOBHWQHSZCKT-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 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 336.44, ALogP 3.65, HBA 4, HBD 2, PSA 53.18, QED 0.75
Compound (SMILES): Oc1cc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)ccc1I
InChIKey: YZCJAYGUDYIBGT-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 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 448.31, ALogP 3.95, HBA 4, HBD 3, PSA 64.18, QED 0.53
Compound (SMILES): Clc1ccc(Oc2cccc(CN3CCCC(Nc4ccc5[nH]ncc5c4)C3)c2)cc1
InChIKey: QUPJHUJXKHEQKC-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 = 6050 nM (pChEMBL 5.21999979019165)
Descriptors: MW 432.95, ALogP 6.09, HBA 4, HBD 2, PSA 53.18, QED 0.39
Compound (SMILES): FC(F)(F)c1cccc(Oc2cccc(CN3CCCC(Nc4ccc5[nH]ncc5c4)C3)c2)c1
InChIKey: GESMEBADSOBRGO-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 = 6680 nM (pChEMBL 5.170000076293945)
Descriptors: MW 466.51, ALogP 6.45, HBA 4, HBD 2, PSA 53.18, QED 0.34
Compound (SMILES): Brc1ccc(Br)c(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: DJENEJYAILABCR-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 = 5590 nM (pChEMBL 5.25)
Descriptors: MW 464.21, ALogP 5.16, HBA 3, HBD 2, PSA 43.95, QED 0.56
Compound (SMILES): Fc1ccc(CN2CCC[C@H](Nc3ccc4[nH]ncc4c3)C2)cc1F
InChIKey: NVDYRDZHCINQQB-INIZCTEOSA-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 = 58.5 nM (pChEMBL 7.230000019073486)
Descriptors: MW 342.39, ALogP 3.92, HBA 3, HBD 2, PSA 43.95, QED 0.76
Compound (SMILES): Fc1ccc(CN2CCC[C@@H](Nc3ccc4[nH]ncc4c3)C2)cc1F
InChIKey: NVDYRDZHCINQQB-MRXNPFEDSA-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 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 342.39, ALogP 3.92, HBA 3, HBD 2, PSA 43.95, QED 0.76
Compound (SMILES): CSc1ccc(CN2CCC[C@@H](Nc3ccc4[nH]ncc4c3)C2)cc1
InChIKey: DPZSYTMLVCLGRU-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 = 71.6 nM (pChEMBL 7.139999866485596)
Descriptors: MW 352.51, ALogP 4.36, HBA 4, HBD 2, PSA 43.95, QED 0.67
Compound (SMILES): CSc1ccc(CN2CCC[C@H](Nc3ccc4[nH]ncc4c3)C2)cc1
InChIKey: DPZSYTMLVCLGRU-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 = 74.5 nM (pChEMBL 7.130000114440918)
Descriptors: MW 352.51, ALogP 4.36, HBA 4, HBD 2, PSA 43.95, QED 0.67
Compound (SMILES): C#Cc1ccc(CN2CCC[C@@H](Nc3ccc4[nH]ncc4c3)C2)cc1
InChIKey: FQZNIWQVFRJDOJ-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 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 330.44, ALogP 3.62, HBA 3, HBD 2, PSA 43.95, QED 0.72
Compound (SMILES): C#Cc1ccc(CN2CCC[C@H](Nc3ccc4[nH]ncc4c3)C2)cc1
InChIKey: FQZNIWQVFRJDOJ-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 = 53.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 330.44, ALogP 3.62, HBA 3, HBD 2, PSA 43.95, QED 0.72
Compound (SMILES): Cc1ccc(CN2CCC[C@H](Nc3ccc4[nH]ncc4c3)C2)cc1
InChIKey: JLWTUPLIJAHTKE-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 320.44, ALogP 3.95, HBA 3, HBD 2, PSA 43.95, QED 0.76
Compound (SMILES): COc1ccc(CN2CCC[C@H](Nc3ccc4[nH]ncc4c3)C2)cc1
InChIKey: UCJIXVPTONWDEH-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 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 336.44, ALogP 3.65, HBA 4, HBD 2, PSA 53.18, QED 0.75
Compound (SMILES): Clc1ccc(CN2CCC[C@H](Nc3ccc4[nH]ncc4c3)C2)cc1Cl
InChIKey: IQFMSGFHQDYWCQ-INIZCTEOSA-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 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 375.3, ALogP 4.95, HBA 3, HBD 2, PSA 43.95, QED 0.68
Compound (SMILES): Clc1ccc(CN2CCC[C@H](Nc3ccc4[nH]ncc4c3)C2)cc1
InChIKey: JQCWNEXLKSGUJQ-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 = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 340.86, ALogP 4.29, HBA 3, HBD 2, PSA 43.95, QED 0.74
Compound (SMILES): c1cc2ccc(CN3CCCC(Nc4ccc5[nH]ncc5c4)C3)cc2[nH]1
InChIKey: QNBWBURSLYDEDL-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 = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 345.45, ALogP 4.12, HBA 3, HBD 3, PSA 59.74, QED 0.52
Compound (SMILES): C#Cc1ccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)cc1O
InChIKey: HFFGJIJZKRLHOZ-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 = 7310 nM (pChEMBL 5.139999866485596)
Descriptors: MW 346.43, ALogP 3.33, HBA 4, HBD 3, PSA 64.18, QED 0.63
Compound (SMILES): OCCCOc1cccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: LWKUYNWGILHOCX-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 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 380.49, ALogP 3.4, HBA 5, HBD 3, PSA 73.41, QED 0.52
Compound (SMILES): NCCOc1cccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: QPQXUWYBRBDMKL-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 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 365.48, ALogP 2.98, HBA 5, HBD 3, PSA 79.2, QED 0.6
Compound (SMILES): O=C(O)COc1cccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: BPRCQSXHYHFFRW-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 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 380.45, ALogP 3.1, HBA 5, HBD 3, PSA 90.48, QED 0.58
Compound (SMILES): CS(=O)(=O)Nc1cccc(CN2CCC(Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: CPVFJCZYQSPUEE-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 385.49, ALogP 2.62, HBA 5, HBD 3, PSA 90.12, QED 0.61
Compound (SMILES): OCCOc1cccc(CN2CCC(Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: QPEIXLYASHZHRM-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 = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 352.44, ALogP 2.62, HBA 5, HBD 3, PSA 73.41, QED 0.61
Compound (SMILES): Nc1cc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)ccc1Cl
InChIKey: UXMYPZHYVIRZFL-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 = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 355.87, ALogP 3.88, HBA 4, HBD 3, PSA 69.97, QED 0.62
Compound (SMILES): OCCOc1cccc(CN2CCC[C@H](Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: PDNRANQFZBPQEF-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 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 366.46, ALogP 3.01, HBA 5, HBD 3, PSA 73.41, QED 0.6
Compound (SMILES): CS(=O)(=O)Nc1cccc(CN2CCC[C@H](Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: VYDWBAYBPOUUPX-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 = 49.4 nM (pChEMBL 7.309999942779541)
Descriptors: MW 399.52, ALogP 3.01, HBA 5, HBD 3, PSA 90.12, QED 0.59
Compound (SMILES): OCCOc1cccc(CN2CCC[C@@H](Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: PDNRANQFZBPQEF-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 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 366.46, ALogP 3.01, HBA 5, HBD 3, PSA 73.41, QED 0.6
Compound (SMILES): CS(=O)(=O)Nc1cccc(CN2CCC[C@@H](Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: VYDWBAYBPOUUPX-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 399.52, ALogP 3.01, HBA 5, HBD 3, PSA 90.12, QED 0.59
Compound (SMILES): OCCOc1cccc(CN2CC[C@H](Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: QPEIXLYASHZHRM-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 = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 352.44, ALogP 2.62, HBA 5, HBD 3, PSA 73.41, QED 0.61