lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)N[C@H]1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIKey: SSDFTYWIYVWCIE-KDURUIRLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: In Vitro Inhibition Assay: Measurements were performed in a reaction volume of 50 μL using 96-well assay plates. Kinase enzyme, inhibitor, ATP (at the Km for the kinase), and 1 μM peptide substrate (Biotin-AVLESEEELYSSARQ-NH2) were incubated in a reaction buffer composed of 20 mM Tris, 50 mM NaCl, MgCl2 (5-25 mM depending on the kinase), MnCl2 (0-10 mM), 1 mM DTT, 0.1 mM EDTA, 0.01% bovine serum albumin, 0.005% Tween-20, and 10% DMSO at pH 7.4 for one hour. The reaction was quenched by the addition of 1.2 equivalents of EDTA (relative to divalent cation) in 25 μL of 1× Lance buffer (Perkin-Elmer). Streptavidin-APC (Perkin-Elmer) and Eu-labeled p-Tyr100 antibody (Perkin-Elmer) in 1× Lance buffer were added in a 25 μL volume to give final concentrations of 100 nM and 2.5 nM, respectively, and the mixture was allowed to incubate for one hour. The TR-FRET signal was measured on a multimode plate reader with an excitation wavelength (πEx) of 330 nm and detection wavelengths (πEm) of 615 and 665 nm. Activity was determined by the ratio of the fluorescence at 665 nm to that at 615 nm. For each compound, enzyme activity was measured at various concentrations of compound. Negative control reactions were performed in the absence of inhibitor in replicates of six, and two no-enzyme controls were used to determine baseline fluorescence levels.
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 454.53, ALogP 4.65, HBA 7, HBD 2, PSA 107.95, QED 0.41
Compound (SMILES): C=CS(=O)(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: BZDZSNZQRWOSGZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Time-Resolved Fluorescence Resonance Energy Transfer Assay: Btk kinase activity was determined using a time-resolved fluorescence resonance energy transfer (TR-FRET) methodology.
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 476.56, ALogP 3.98, HBA 8, HBD 1, PSA 116.23, QED 0.45
Compound (SMILES): C#CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: NAQYQSPFDLXJIK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: In Vitro Inhibition Assay: Measurements were performed in a reaction volume of 50 μL using 96-well assay plates. Kinase enzyme, inhibitor, ATP (at the Km for the kinase), and 1 μM peptide substrate (Biotin-AVLESEEELYSSARQ-NH2) were incubated in a reaction buffer composed of 20 mM Tris, 50 mM NaCl, MgCl2 (5-25 mM depending on the kinase), MnCl2 (0-10 mM), 1 mM DTT, 0.1 mM EDTA, 0.01% bovine serum albumin, 0.005% Tween-20, and 10% DMSO at pH 7.4 for one hour. The reaction was quenched by the addition of 1.2 equivalents of EDTA (relative to divalent cation) in 25 μL of 1× Lance buffer (Perkin-Elmer). Streptavidin-APC (Perkin-Elmer) and Eu-labeled p-Tyr100 antibody (Perkin-Elmer) in 1× Lance buffer were added in a 25 μL volume to give final concentrations of 100 nM and 2.5 nM, respectively, and the mixture was allowed to incubate for one hour. The TR-FRET signal was measured on a multimode plate reader with an excitation wavelength (πEx) of 330 nm and detection wavelengths (πEm) of 615 and 665 nm. Activity was determined by the ratio of the fluorescence at 665 nm to that at 615 nm. For each compound, enzyme activity was measured at various concentrations of compound. Negative control reactions were performed in the absence of inhibitor in replicates of six, and two no-enzyme controls were used to determine baseline fluorescence levels.
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 438.49, ALogP 3.66, HBA 7, HBD 1, PSA 99.16, QED 0.49
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: IDIZKFVKMFGLPN-FTUXVVSKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Time-Resolved Fluorescence Resonance Energy Transfer Assay: Btk kinase activity was determined using a time-resolved fluorescence resonance energy transfer (TR-FRET) methodology.
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 497.6, ALogP 4.15, HBA 8, HBD 1, PSA 102.4, QED 0.38
Compound (SMILES): C/C=C/C(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: KOMVUMRPJMRZLN-FARCUNLSSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Time-Resolved Fluorescence Resonance Energy Transfer Assay: Btk kinase activity was determined using a time-resolved fluorescence resonance energy transfer (TR-FRET) methodology.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 454.53, ALogP 4.61, HBA 7, HBD 1, PSA 99.16, QED 0.44
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(C(=O)CCl)C1
InChIKey: BCYQQNGYLQGVGY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Time-Resolved Fluorescence Resonance Energy Transfer Assay: Btk kinase activity was determined using a time-resolved fluorescence resonance energy transfer (TR-FRET) methodology.
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 462.94, ALogP 4.27, HBA 7, HBD 1, PSA 99.16, QED 0.44
Compound (SMILES): C=CC(=O)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIKey: KALPRSFUZYGTNU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: In Vitro Inhibition Assay: Measurements were performed in a reaction volume of 50 μL using 96-well assay plates. Kinase enzyme, inhibitor, ATP (at the Km for the kinase), and 1 μM peptide substrate (Biotin-AVLESEEELYSSARQ-NH2) were incubated in a reaction buffer composed of 20 mM Tris, 50 mM NaCl, MgCl2 (5-25 mM depending on the kinase), MnCl2 (0-10 mM), 1 mM DTT, 0.1 mM EDTA, 0.01% bovine serum albumin, 0.005% Tween-20, and 10% DMSO at pH 7.4 for one hour. The reaction was quenched by the addition of 1.2 equivalents of EDTA (relative to divalent cation) in 25 μL of 1× Lance buffer (Perkin-Elmer). Streptavidin-APC (Perkin-Elmer) and Eu-labeled p-Tyr100 antibody (Perkin-Elmer) in 1× Lance buffer were added in a 25 μL volume to give final concentrations of 100 nM and 2.5 nM, respectively, and the mixture was allowed to incubate for one hour. The TR-FRET signal was measured on a multimode plate reader with an excitation wavelength (πEx) of 330 nm and detection wavelengths (πEm) of 615 and 665 nm. Activity was determined by the ratio of the fluorescence at 665 nm to that at 615 nm. For each compound, enzyme activity was measured at various concentrations of compound. Negative control reactions were performed in the absence of inhibitor in replicates of six, and two no-enzyme controls were used to determine baseline fluorescence levels.
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 440.51, ALogP 4.22, HBA 7, HBD 1, PSA 99.16, QED 0.47
Compound (SMILES): c1ccc(CN2C3CCC2CC(Nc2ccc4[nH]ncc4c2)C3)cc1
InChIKey: RTCFKJVSDGLJAM-UHFFFAOYSA-N
Target: Rho GDP-dissociation inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P52565
Assay: Inhibition Assay: Inhibition of Rho kinase 2 and Rho kinase 1 activity was determined using the IMAP™ Screening Express Kit (Molecular Devices product number #8073). Rho kinase 2 enzyme (Upstate/Chemicon #14-451), Rho kinase 1 (Upstate/Chemicon #14-601) and Flourescein tagged substrate peptide F1-AKRRRLSSLRA (Molecular Devices product number R7184) was pre-incubated with a test compound for 5 minutes in buffer containing 10 mM Tris-HCl pH 7.2, 10 mM MgCl2, and 0.1% BSA. Following the pre-incubation, 10 μM ATP was added to initiate the reaction. After 60 minutes at room temperature, Molecular Devices IMAP™ binding solution was added to bind phosphorylated substrate. After 30 minutes of incubation in the presence of the IMAP™ beads, the fluorescence polarization was read and the ratio was reported as mP.
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 332.45, ALogP 4.17, HBA 3, HBD 2, PSA 43.95, QED 0.75
Compound (SMILES): Cc1ccc(CN2C3CCC2CC(Nc2ccc4[nH]ncc4c2)C3)cc1
InChIKey: CUJPUWSIKWTBRS-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition Assay: Inhibition of Rho kinase 2 and Rho kinase 1 activity was determined using the IMAP™ Screening Express Kit (Molecular Devices product number #8073). Rho kinase 2 enzyme (Upstate/Chemicon #14-451), Rho kinase 1 (Upstate/Chemicon #14-601) and Flourescein tagged substrate peptide F1-AKRRRLSSLRA (Molecular Devices product number R7184) was pre-incubated with a test compound for 5 minutes in buffer containing 10 mM Tris-HCl pH 7.2, 10 mM MgCl2, and 0.1% BSA. Following the pre-incubation, 10 μM ATP was added to initiate the reaction. After 60 minutes at room temperature, Molecular Devices IMAP™ binding solution was added to bind phosphorylated substrate. After 30 minutes of incubation in the presence of the IMAP™ beads, the fluorescence polarization was read and the ratio was reported as mP.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 346.48, ALogP 4.48, HBA 3, HBD 2, PSA 43.95, QED 0.73
Compound (SMILES): OCCOc1cccc(CN2C3CCC2CC(Nc2ccc4[nH]ncc4c2)C3)c1
InChIKey: HWGXVQXOZZVGKP-UHFFFAOYSA-N
Target: Rho GDP-dissociation inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P52565
Assay: Inhibition Assay: Inhibition of Rho kinase 2 and Rho kinase 1 activity was determined using the IMAP™ Screening Express Kit (Molecular Devices product number #8073). Rho kinase 2 enzyme (Upstate/Chemicon #14-451), Rho kinase 1 (Upstate/Chemicon #14-601) and Flourescein tagged substrate peptide F1-AKRRRLSSLRA (Molecular Devices product number R7184) was pre-incubated with a test compound for 5 minutes in buffer containing 10 mM Tris-HCl pH 7.2, 10 mM MgCl2, and 0.1% BSA. Following the pre-incubation, 10 μM ATP was added to initiate the reaction. After 60 minutes at room temperature, Molecular Devices IMAP™ binding solution was added to bind phosphorylated substrate. After 30 minutes of incubation in the presence of the IMAP™ beads, the fluorescence polarization was read and the ratio was reported as mP.
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 392.5, ALogP 3.54, HBA 5, HBD 3, PSA 73.41, QED 0.57
Compound (SMILES): Cc1ccc(CN2C3CCC2CC(Nc2ccc4[nH]ncc4c2)C3)cc1OCCO
InChIKey: ODUYVHAFJTXMAF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition Assay: Inhibition of Rho kinase 2 and Rho kinase 1 activity was determined using the IMAP™ Screening Express Kit (Molecular Devices product number #8073). Rho kinase 2 enzyme (Upstate/Chemicon #14-451), Rho kinase 1 (Upstate/Chemicon #14-601) and Flourescein tagged substrate peptide F1-AKRRRLSSLRA (Molecular Devices product number R7184) was pre-incubated with a test compound for 5 minutes in buffer containing 10 mM Tris-HCl pH 7.2, 10 mM MgCl2, and 0.1% BSA. Following the pre-incubation, 10 μM ATP was added to initiate the reaction. After 60 minutes at room temperature, Molecular Devices IMAP™ binding solution was added to bind phosphorylated substrate. After 30 minutes of incubation in the presence of the IMAP™ beads, the fluorescence polarization was read and the ratio was reported as mP.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 406.53, ALogP 3.85, HBA 5, HBD 3, PSA 73.41, QED 0.56
Compound (SMILES): c1ccc(CN2CC3CCC2C3Nc2ccc3[nH]ncc3c2)cc1
InChIKey: UTVPCECSRXIEDH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition Assay: Inhibition of Rho kinase 2 and Rho kinase 1 activity was determined using the IMAP™ Screening Express Kit (Molecular Devices product number #8073). Rho kinase 2 enzyme (Upstate/Chemicon #14-451), Rho kinase 1 (Upstate/Chemicon #14-601) and Flourescein tagged substrate peptide F1-AKRRRLSSLRA (Molecular Devices product number R7184) was pre-incubated with a test compound for 5 minutes in buffer containing 10 mM Tris-HCl pH 7.2, 10 mM MgCl2, and 0.1% BSA. Following the pre-incubation, 10 μM ATP was added to initiate the reaction. After 60 minutes at room temperature, Molecular Devices IMAP™ binding solution was added to bind phosphorylated substrate. After 30 minutes of incubation in the presence of the IMAP™ beads, the fluorescence polarization was read and the ratio was reported as mP.
Measurement: Ki = 976 nM (pChEMBL 6.010000228881836)
Descriptors: MW 318.42, ALogP 3.64, HBA 3, HBD 2, PSA 43.95, QED 0.77
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)Cc2cccc(C(=O)O)c2)cc1
InChIKey: FVQTZAVABYIQGN-QGZVFWFLSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49616
Assay: Enzyme Assay: Inhibition constant of the compound against Plasminogen activator urokinase
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 491.53, ALogP -1.12, HBA 7, HBD 7, PSA 211.77, QED 0.14
Compound (SMILES): COC(=O)c1ccc(CS(=O)(=O)N[C@H](CO)C(=O)NCC(=O)NCc2ccc(C(=N)N)cc2)cc1
InChIKey: VNHHRJRZJZNYCL-GOSISDBHSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49616
Assay: Enzyme Assay: Inhibition constant of the compound against Plasminogen activator urokinase
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 505.55, ALogP -1.03, HBA 8, HBD 6, PSA 200.77, QED 0.12
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccc(C(=O)O)cc2)cc1
InChIKey: SWRWEBCZNDCUHE-QGZVFWFLSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49616
Assay: Enzyme Assay: Inhibition constant of the compound against Plasminogen activator urokinase
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 491.53, ALogP -1.12, HBA 7, HBD 7, PSA 211.77, QED 0.14
Compound (SMILES): COC(=O)c1ccccc1CS(=O)(=O)N[C@H](CO)C(=O)NCC(=O)NCc1ccc(C(=N)N)cc1
InChIKey: CFTOBJMSXPABSM-GOSISDBHSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49616
Assay: Enzyme Assay: Inhibition constant of the compound against Plasminogen activator urokinase
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 505.55, ALogP -1.03, HBA 8, HBD 6, PSA 200.77, QED 0.12
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2C(=O)O)cc1
InChIKey: IYWSRHAQECQVEQ-QGZVFWFLSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49616
Assay: Enzyme Assay: Inhibition constant of the compound against Plasminogen activator urokinase
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 491.53, ALogP -1.12, HBA 7, HBD 7, PSA 211.77, QED 0.14
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccc(C(=O)O)cc1)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: PTHXQAIWUFJVSU-SCLBCKFNSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49616
Assay: Enzyme Assay: Inhibition constant of the compound against Plasminogen activator urokinase
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 505.55, ALogP -0.73, HBA 7, HBD 7, PSA 211.77, QED 0.14
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1cccc(C(=O)O)c1)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: BBAZXQQFVDXNHA-SCLBCKFNSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49616
Assay: Enzyme Assay: Inhibition constant of the compound against Plasminogen activator urokinase
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 505.55, ALogP -0.73, HBA 7, HBD 7, PSA 211.77, QED 0.14
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccc(C#N)cc1)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: UMTXMVBYSMIVTH-IFXJQAMLSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49616
Assay: Enzyme Assay: Inhibition constant of the compound against Plasminogen activator urokinase
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 486.55, ALogP -0.56, HBA 7, HBD 6, PSA 198.26, QED 0.18
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccc(CN)cc2)cc1
InChIKey: XTINWPDNJKDTDS-GOSISDBHSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49616
Assay: Enzyme Assay: Inhibition constant of the compound against Plasminogen activator urokinase
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 476.56, ALogP -1.36, HBA 7, HBD 7, PSA 200.49, QED 0.14
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](CN)NC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: BZFNGVIFENBIEV-ZWKOTPCHSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49616
Assay: Enzyme Assay: Inhibition constant of the compound against Plasminogen activator urokinase
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 476.56, ALogP -1.49, HBA 7, HBD 7, PSA 200.49, QED 0.14
Compound (SMILES): CC(O)[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccccc1)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: YUESBYLBLODZCY-BRQZFJGMSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49616
Assay: Enzyme Assay: Inhibition constant of the compound against Plasminogen activator urokinase
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 491.57, ALogP -1.07, HBA 7, HBD 7, PSA 194.7, QED 0.14
Compound (SMILES): CC(OCc1ccccc1)[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccccc1)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: JXDRVTULOVVFJK-KDVIAZGZSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49616
Assay: Enzyme Assay: Inhibition constant of the compound against Plasminogen activator urokinase
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 581.7, ALogP 1.16, HBA 7, HBD 6, PSA 183.7, QED 0.11
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](CO)NC(=O)[C@@H](CO)NS(=O)(=O)Cc2cccc(C(=O)O)c2)cc1
InChIKey: BFBUYZVPTHCXCJ-ZWKOTPCHSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49616
Assay: Enzyme Assay: Inhibition constant of the compound against Plasminogen activator urokinase
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 521.55, ALogP -1.76, HBA 8, HBD 8, PSA 232, QED 0.11
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](CO)NC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccc(C(=O)O)cc2)cc1
InChIKey: ZUGQWKKBKUBIAV-ZWKOTPCHSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49616
Assay: Enzyme Assay: Inhibition constant of the compound against Plasminogen activator urokinase
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 521.55, ALogP -1.76, HBA 8, HBD 8, PSA 232, QED 0.11
Compound (SMILES): COC(=O)c1ccc(CS(=O)(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)NCc2ccc(C(=N)N)cc2)cc1
InChIKey: ZMSQIVBNHIMPNU-RBUKOAKNSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49616
Assay: Enzyme Assay: Inhibition constant of the compound against Plasminogen activator urokinase
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 535.58, ALogP -1.67, HBA 9, HBD 7, PSA 221, QED 0.09
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccc(Cl)cc2)cc1
InChIKey: SJXWFXDEIBMMEG-QGZVFWFLSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49616
Assay: Enzyme Assay: Inhibition constant of the compound against Plasminogen activator urokinase
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 481.96, ALogP -0.16, HBA 6, HBD 6, PSA 174.47, QED 0.19
Compound (SMILES): Cc1ccc(CS(=O)(=O)N[C@H](CO)C(=O)NCC(=O)NCc2ccc(C(=N)N)cc2)cc1
InChIKey: CYBWAZVYPDOAOW-GOSISDBHSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49616
Assay: Enzyme Assay: Inhibition constant of the compound against Plasminogen activator urokinase
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 461.54, ALogP -0.51, HBA 6, HBD 6, PSA 174.47, QED 0.19
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccc(F)cc2)cc1
InChIKey: PLWLISMFLWIBNF-QGZVFWFLSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49616
Assay: Enzyme Assay: Inhibition constant of the compound against Plasminogen activator urokinase
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 465.51, ALogP -0.68, HBA 6, HBD 6, PSA 174.47, QED 0.19
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccc(Cl)c(Cl)c2)cc1
InChIKey: ITGOAPKQQWGASV-QGZVFWFLSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49616
Assay: Enzyme Assay: Inhibition constant of the compound against Plasminogen activator urokinase
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 516.41, ALogP 0.49, HBA 6, HBD 6, PSA 174.47, QED 0.19
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccncc2)cc1
InChIKey: IBTFWKISFQNFGQ-MRXNPFEDSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49616
Assay: Enzyme Assay: Inhibition constant of the compound against Plasminogen activator urokinase
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 448.51, ALogP -1.42, HBA 7, HBD 6, PSA 187.36, QED 0.18
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: JRGYHLAOYQDMNM-LEWJYISDSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49616
Assay: Enzyme Assay: Inhibition constant of the compound against Plasminogen activator urokinase
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 518.64, ALogP -0.32, HBA 7, HBD 7, PSA 200.49, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](CCCCNC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCN)NC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: WWDFPEZFNGBGEX-ZESVVUHVSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49616
Assay: Enzyme Assay: Inhibition constant of the compound against Plasminogen activator urokinase
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 985.17, ALogP -1.95, HBA 17, HBD 9, PSA 332.53, QED 0.02
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)C(N)CNS(=O)(=O)Cc2ccccc2)cc1
InChIKey: GQVFTAXOXBLSOQ-UHFFFAOYSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49616
Assay: Enzyme Assay: Inhibition constant of the compound against Plasminogen activator urokinase
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 446.53, ALogP -0.85, HBA 6, HBD 6, PSA 180.26, QED 0.19
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CO)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: LEHTWFAAQZWNNG-SFTDATJTSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49616
Assay: Enzyme Assay: Inhibition constant of the compound against Plasminogen activator urokinase
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 527.61, ALogP -0.48, HBA 7, HBD 7, PSA 203.15, QED 0.11
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)[C@H](CO)NS(=O)(=O)Cc2ccc(CC(=O)O)cc2)cc1
InChIKey: MVESHNBSRMOFED-SFHVURJKSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49616
Assay: Enzyme Assay: Inhibition constant of the compound against Plasminogen activator urokinase
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 505.55, ALogP -1.19, HBA 7, HBD 7, PSA 211.77, QED 0.13
Compound (SMILES): Cc1cccc(C)c1-c1ccc2nc(NCCN3CCN(C)CC3)nnc2c1
InChIKey: FZGOXVXNXVSKSX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Luciferase-Based Assay: Recombinant human c-Src or Yes (28 ng/well, Panvera/Invitrogen, Madison Wis.), ATP (3 μM), a tyrosine kinase substrate (PTK2, 250 μM, Promega Corp., Madison Wis.), and test agents (at concentrations ranging from about 1 nM/l to about 100 μM/l), in the presence of Src kinase reaction buffer (Upstate USA, Lake Placid N.Y.). After reacting for about 90 minutes at room temperature, residual ATP was determined using a luciferase-based assay (KinaseGlo, Promega Corp.) as a measure of kinase activity.
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 376.51, ALogP 2.97, HBA 6, HBD 1, PSA 57.18, QED 0.74
Compound (SMILES): COc1cccc(F)c1-c1cc(C)c2nc(Nc3ccccc3)nnc2c1
InChIKey: AAZFQOKHSPCTNE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.39, ALogP 4.89, HBA 5, HBD 1, PSA 59.93, QED 0.56
Compound (SMILES): COc1cccc(OC)c1-c1cc(C)c2nc(Nc3ccccc3)nnc2c1
InChIKey: MKOLXWVBZSYQAX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Luciferase-Based Assay: Recombinant human c-Src or Yes (28 ng/well, Panvera/Invitrogen, Madison Wis.), ATP (3 μM), a tyrosine kinase substrate (PTK2, 250 μM, Promega Corp., Madison Wis.), and test agents (at concentrations ranging from about 1 nM/l to about 100 μM/l), in the presence of Src kinase reaction buffer (Upstate USA, Lake Placid N.Y.). After reacting for about 90 minutes at room temperature, residual ATP was determined using a luciferase-based assay (KinaseGlo, Promega Corp.) as a measure of kinase activity.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 372.43, ALogP 4.76, HBA 6, HBD 1, PSA 69.16, QED 0.54
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(NCCCN3CCN(C)CC3)nnc2c1
InChIKey: SFFOEQIHURNSLV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 404.56, ALogP 3.67, HBA 6, HBD 1, PSA 57.18, QED 0.63
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(C4(C#N)CC4)cc3)nnc2c1
InChIKey: DKXAZRADCREZPU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 405.51, ALogP 5.92, HBA 5, HBD 1, PSA 74.49, QED 0.46
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(C4(CN)CC4)cc3)nnc2c1
InChIKey: MWQHNENACWWNBL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 76.4 nM (pChEMBL 7.119999885559082)
Descriptors: MW 409.54, ALogP 5.35, HBA 5, HBD 2, PSA 76.72, QED 0.46
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3cnc4ccccc4c3)nnc2c1
InChIKey: BTLRKOORZQOKSX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.48, ALogP 5.91, HBA 5, HBD 1, PSA 63.59, QED 0.41
Compound (SMILES): Cc1ccc(Nc2nnc3cc(-c4c(C)cccc4C)cc(C)c3n2)cc1
InChIKey: HUBLIJJKLJKNJL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.46, ALogP 5.67, HBA 4, HBD 1, PSA 50.7, QED 0.51
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(F)c(Cl)c3)nnc2c1
InChIKey: DDJIJUNJBWOJLW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.87, ALogP 6.15, HBA 4, HBD 1, PSA 50.7, QED 0.45
Compound (SMILES): Cc1cc(-c2ccccc2Cl)cc2nnc(Nc3ccccc3)nc12
InChIKey: XHHLNXGRCATNDA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.4, HBA 4, HBD 1, PSA 50.7, QED 0.54
Compound (SMILES): COc1ccc(Nc2nnc3cc(-c4ccccc4OC)cc(C)c3n2)cc1
InChIKey: NFEJVCVROJALGH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.43, ALogP 4.76, HBA 6, HBD 1, PSA 69.16, QED 0.54
Compound (SMILES): COc1cccc(Nc2nnc3cc(-c4c(C)cccc4C)cc(C)c3n2)c1
InChIKey: XARNNPFETIANRB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.46, ALogP 5.37, HBA 5, HBD 1, PSA 59.93, QED 0.52
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(Cl)c(Cl)c3)nnc2c1
InChIKey: PKACVUDGDZAACR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.32, ALogP 6.67, HBA 4, HBD 1, PSA 50.7, QED 0.41
Compound (SMILES): COc1cc(OC)cc(-c2cc(C)c3nc(Nc4cccc(C)c4)nnc3c2)c1
InChIKey: CSSWSWQXJBQCDV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.46, ALogP 5.07, HBA 6, HBD 1, PSA 69.16, QED 0.52
Compound (SMILES): COc1cc(OC)cc(-c2cc(C)c3nc(Nc4ccc(C)cc4)nnc3c2)c1
InChIKey: FNUMCFZXBHTQHF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.46, ALogP 5.07, HBA 6, HBD 1, PSA 69.16, QED 0.52
Compound (SMILES): COc1cc(OC)cc(-c2cc(C)c3nc(Nc4ccc(C)cc4C)nnc3c2)c1
InChIKey: VCVIAHJQBIZMSV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Luciferase-Based Assay: Recombinant human c-Src or Yes (28 ng/well, Panvera/Invitrogen, Madison Wis.), ATP (3 μM), a tyrosine kinase substrate (PTK2, 250 μM, Promega Corp., Madison Wis.), and test agents (at concentrations ranging from about 1 nM/l to about 100 μM/l), in the presence of Src kinase reaction buffer (Upstate USA, Lake Placid N.Y.). After reacting for about 90 minutes at room temperature, residual ATP was determined using a luciferase-based assay (KinaseGlo, Promega Corp.) as a measure of kinase activity.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.48, ALogP 5.38, HBA 6, HBD 1, PSA 69.16, QED 0.49
Compound (SMILES): COc1cc(OC)cc(-c2cc(C)c3nc(Nc4cc(C)ccc4C)nnc3c2)c1
InChIKey: AVFBAZCXPZASIX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Luciferase-Based Assay: Recombinant human c-Src or Yes (28 ng/well, Panvera/Invitrogen, Madison Wis.), ATP (3 μM), a tyrosine kinase substrate (PTK2, 250 μM, Promega Corp., Madison Wis.), and test agents (at concentrations ranging from about 1 nM/l to about 100 μM/l), in the presence of Src kinase reaction buffer (Upstate USA, Lake Placid N.Y.). After reacting for about 90 minutes at room temperature, residual ATP was determined using a luciferase-based assay (KinaseGlo, Promega Corp.) as a measure of kinase activity.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.48, ALogP 5.38, HBA 6, HBD 1, PSA 69.16, QED 0.49
Compound (SMILES): COc1cc(OC)cc(-c2cc(C)c3nc(Nc4ccc(C)c(C)c4)nnc3c2)c1
InChIKey: QOZSLSADUPZZKW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Luciferase-Based Assay: Recombinant human c-Src or Yes (28 ng/well, Panvera/Invitrogen, Madison Wis.), ATP (3 μM), a tyrosine kinase substrate (PTK2, 250 μM, Promega Corp., Madison Wis.), and test agents (at concentrations ranging from about 1 nM/l to about 100 μM/l), in the presence of Src kinase reaction buffer (Upstate USA, Lake Placid N.Y.). After reacting for about 90 minutes at room temperature, residual ATP was determined using a luciferase-based assay (KinaseGlo, Promega Corp.) as a measure of kinase activity.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.48, ALogP 5.38, HBA 6, HBD 1, PSA 69.16, QED 0.49
Compound (SMILES): CCCCc1ccc(Nc2nnc3cc(-c4cc(OC)cc(OC)c4)cc(C)c3n2)cc1
InChIKey: WQJIUKXPQWLFCF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Luciferase-Based Assay: Recombinant human c-Src or Yes (28 ng/well, Panvera/Invitrogen, Madison Wis.), ATP (3 μM), a tyrosine kinase substrate (PTK2, 250 μM, Promega Corp., Madison Wis.), and test agents (at concentrations ranging from about 1 nM/l to about 100 μM/l), in the presence of Src kinase reaction buffer (Upstate USA, Lake Placid N.Y.). After reacting for about 90 minutes at room temperature, residual ATP was determined using a luciferase-based assay (KinaseGlo, Promega Corp.) as a measure of kinase activity.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.54, ALogP 6.1, HBA 6, HBD 1, PSA 69.16, QED 0.37
Compound (SMILES): CCOc1ccc(Nc2nnc3cc(-c4cc(OC)cc(OC)c4)cc(C)c3n2)cc1
InChIKey: YVVBCSYTBZHHQG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Luciferase-Based Assay: Recombinant human c-Src or Yes (28 ng/well, Panvera/Invitrogen, Madison Wis.), ATP (3 μM), a tyrosine kinase substrate (PTK2, 250 μM, Promega Corp., Madison Wis.), and test agents (at concentrations ranging from about 1 nM/l to about 100 μM/l), in the presence of Src kinase reaction buffer (Upstate USA, Lake Placid N.Y.). After reacting for about 90 minutes at room temperature, residual ATP was determined using a luciferase-based assay (KinaseGlo, Promega Corp.) as a measure of kinase activity.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.48, ALogP 5.16, HBA 7, HBD 1, PSA 78.39, QED 0.45
Compound (SMILES): COc1cc(OC)cc(-c2cc(C)c3nc(Nc4ccncc4)nnc3c2)c1
InChIKey: PUBINLNXEZMAOT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Luciferase-Based Assay: Recombinant human c-Src or Yes (28 ng/well, Panvera/Invitrogen, Madison Wis.), ATP (3 μM), a tyrosine kinase substrate (PTK2, 250 μM, Promega Corp., Madison Wis.), and test agents (at concentrations ranging from about 1 nM/l to about 100 μM/l), in the presence of Src kinase reaction buffer (Upstate USA, Lake Placid N.Y.). After reacting for about 90 minutes at room temperature, residual ATP was determined using a luciferase-based assay (KinaseGlo, Promega Corp.) as a measure of kinase activity.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.42, ALogP 4.16, HBA 7, HBD 1, PSA 82.05, QED 0.56
Compound (SMILES): COc1cc(OC)cc(-c2cc(C)c3nc(Nc4cccc(C)c4C)nnc3c2)c1
InChIKey: SOHGBCJRAJJOHG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.48, ALogP 5.38, HBA 6, HBD 1, PSA 69.16, QED 0.49
Compound (SMILES): COc1cc(OC)cc(-c2cc(C)c3nc(Nc4ccccc4OC)nnc3c2)c1
InChIKey: VMMCEYTYCYTQEJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Luciferase-Based Assay: Recombinant human c-Src or Yes (28 ng/well, Panvera/Invitrogen, Madison Wis.), ATP (3 μM), a tyrosine kinase substrate (PTK2, 250 μM, Promega Corp., Madison Wis.), and test agents (at concentrations ranging from about 1 nM/l to about 100 μM/l), in the presence of Src kinase reaction buffer (Upstate USA, Lake Placid N.Y.). After reacting for about 90 minutes at room temperature, residual ATP was determined using a luciferase-based assay (KinaseGlo, Promega Corp.) as a measure of kinase activity.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.45, ALogP 4.77, HBA 7, HBD 1, PSA 78.39, QED 0.5
Compound (SMILES): COc1ccc(Nc2nnc3cc(-c4cc(OC)cc(OC)c4)cc(C)c3n2)cc1
InChIKey: JSCXSHDNLRQXCE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.45, ALogP 4.77, HBA 7, HBD 1, PSA 78.39, QED 0.5
Compound (SMILES): COc1cccc(Nc2nnc3cc(-c4c(Cl)cccc4Cl)cc(C)c3n2)c1
InChIKey: PZNMSLNZLIVELT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 411.29, ALogP 6.06, HBA 5, HBD 1, PSA 59.93, QED 0.44
Compound (SMILES): COc1ccc(Nc2nnc3cc(-c4c(Cl)cccc4Cl)cc(C)c3n2)cc1
InChIKey: IGVIZKFUQQWEII-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 411.29, ALogP 6.06, HBA 5, HBD 1, PSA 59.93, QED 0.44
Compound (SMILES): Cc1cc(-c2c(Cl)cccc2Cl)cc2nnc(Nc3ccncc3)nc12
InChIKey: ODSUGJKWJKAXHT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 382.25, ALogP 5.45, HBA 5, HBD 1, PSA 63.59, QED 0.51
Compound (SMILES): Cc1cc(-c2c(Cl)cccc2Cl)cc2nnc(Nc3cccnc3)nc12
InChIKey: FVAJNFFRYGDTEQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 382.25, ALogP 5.45, HBA 5, HBD 1, PSA 63.59, QED 0.51
Compound (SMILES): COc1ccc2cc(-c3ccncc3)[nH]c2n1
InChIKey: IULZFQDVDXUMFO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 225.25, ALogP 2.63, HBA 3, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): N#Cc1cc2ccncc2c2[nH]c3ccccc3c12
InChIKey: LKROTCXRJRCMTD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 243.27, ALogP 3.74, HBA 2, HBD 1, PSA 52.47, QED 0.51
Compound (SMILES): CN(C)CCN(C)c1ccc(C#N)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: BRCHSRCZNYQTCR-MFKUBSTISA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human p110beta/N-terminal His-tagged human p85alpha expressed in baculovirus infected sf cells using L-alpha-phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 464.56, ALogP 1.73, HBA 9, HBD 0, PSA 121.1, QED 0.37
Compound (SMILES): COc1cncc(/C=C(\C#N)c2c[nH]c3ccc(OC)cc23)c1
InChIKey: STQBPXCDUFKVOP-WLRTZDKTSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.34, ALogP 3.64, HBA 4, HBD 1, PSA 70.93, QED 0.75
Compound (SMILES): CN(/N=C/c1cnn2ccc(C#N)cc12)S(=O)(=O)c1cc(C#N)ccc1OCCN1CCOCC1
InChIKey: GZMXSTUKASDCMA-WGOQTCKBSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human p110beta/N-terminal His-tagged human p85alpha expressed in baculovirus infected sf cells using L-alpha-phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 493.55, ALogP 1.44, HBA 10, HBD 0, PSA 136.32, QED 0.34
Compound (SMILES): CN(CCc1c[nH]cn1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: JQUYMGRFGDKEMR-RPPGKUMJSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human p110beta/N-terminal His-tagged human p85alpha expressed in baculovirus infected sf cells using L-alpha-phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 507.54, ALogP 2.17, HBA 10, HBD 1, PSA 165.89, QED 0.2
Compound (SMILES): N#Cc1cc2cnccc2c2[nH]c3ncccc3c12
InChIKey: UFGCTWUIESUHQP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 244.26, ALogP 3.14, HBA 3, HBD 1, PSA 65.36, QED 0.52
Compound (SMILES): N#C/C(=C\c1ccccc1)c1c[nH]c2ccccc12
InChIKey: NABLVJKVDBRRRX-GXDHUFHOSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 244.3, ALogP 4.23, HBA 1, HBD 1, PSA 39.58, QED 0.67
Compound (SMILES): COc1ccc2c(CC#N)c(-c3ccncc3)[nH]c2n1
InChIKey: CNDDOOYITQBHQK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 264.29, ALogP 2.7, HBA 4, HBD 1, PSA 74.59, QED 0.79
Compound (SMILES): CN(C)CCN(C)c1ccc([N+](=O)[O-])cc1C(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: RVUSWRURQZHIRT-ZVHZXABRSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human p110beta/N-terminal His-tagged human p85alpha expressed in baculovirus infected sf cells using L-alpha-phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 448.49, ALogP 2.22, HBA 9, HBD 0, PSA 123.38, QED 0.29
Compound (SMILES): N#C/C(=C\c1cccnc1)c1c[nH]c2ccc(F)cc12
InChIKey: WFZZFRGISANTSQ-WUXMJOGZSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 263.27, ALogP 3.77, HBA 2, HBD 1, PSA 52.47, QED 0.72
Compound (SMILES): CN(CCc1ccncc1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: MKHGTPPDGWFEBX-JVWAILMASA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human p110beta/N-terminal His-tagged human p85alpha expressed in baculovirus infected sf cells using L-alpha-phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 518.56, ALogP 2.84, HBA 10, HBD 0, PSA 150.1, QED 0.19
Compound (SMILES): Nc1nc2ccccc2c2cc3cnccc3cc12
InChIKey: IYVQQCVYXOLJDO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 245.28, ALogP 3.52, HBA 3, HBD 1, PSA 51.8, QED 0.38
Compound (SMILES): CN(CCCN1CCOCC1)c1ccc(C#N)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: OINXPJSUSPOFIX-MTDXEUNCSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human p110beta/N-terminal His-tagged human p85alpha expressed in baculovirus infected sf cells using L-alpha-phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 520.62, ALogP 1.89, HBA 10, HBD 0, PSA 130.33, QED 0.31
Compound (SMILES): N#C/C(=C\c1ccccn1)c1c[nH]c2ccccc12
InChIKey: ZLTKBFULUNYSRN-FMIVXFBMSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 245.28, ALogP 3.63, HBA 2, HBD 1, PSA 52.47, QED 0.7
Compound (SMILES): COc1cccc2[nH]c3c4ccncc4cc(C#N)c3c12
InChIKey: DSISPBFCWKLZEA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.3, ALogP 3.75, HBA 3, HBD 1, PSA 61.7, QED 0.57
Compound (SMILES): CN(/N=C/c1cnn2ccc(Br)cc12)S(=O)(=O)c1cc([N+](=O)[O-])ccc1OCCN1CCOCC1
InChIKey: VYKHDQIDNBEKFU-OEAKJJBVSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human p110beta/N-terminal His-tagged human p85alpha expressed in baculovirus infected sf cells using L-alpha-phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 567.42, ALogP 2.37, HBA 10, HBD 0, PSA 131.88, QED 0.22