lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1Nc2ccccc2Nc2nc(-c3ccncc3)sc21
InChIKey: FFCCROZCJQVMAM-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 294.34, ALogP 3.51, HBA 5, HBD 2, PSA 66.91, QED 0.72
Compound (SMILES): COc1nc(-c2ccncc2)sc1C(N)=O
InChIKey: NEDWQIXHNDQOOU-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 235.27, ALogP 1.31, HBA 5, HBD 1, PSA 78.1, QED 0.87
Compound (SMILES): NC(=O)c1sc(-c2ccncc2)nc1-c1ccc(Cl)cc1Cl
InChIKey: CBKKASDTPQWIOV-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 350.23, ALogP 4.28, HBA 4, HBD 1, PSA 68.87, QED 0.77
Compound (SMILES): CCOC(=O)c1sc(-c2cccnc2)nc1O.O=C(O)C(F)(F)F
InChIKey: RTLRCQSIXRRHAM-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 250.28, ALogP 2.09, HBA 6, HBD 1, PSA 72.31, QED 0.84
Compound (SMILES): CCOC(=O)c1sc(-c2ccnc(CC)c2)nc1O
InChIKey: CSIMTLGBPBDHEH-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 278.33, ALogP 2.65, HBA 6, HBD 1, PSA 72.31, QED 0.87
Compound (SMILES): CCOC(=O)c1sc(-c2ccnc(N)c2)nc1-c1ccccc1
InChIKey: RASJZYQBQWRVNB-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 325.39, ALogP 3.63, HBA 6, HBD 1, PSA 78.1, QED 0.74
Compound (SMILES): CCOC(=O)c1sc(-c2ccnc(N)n2)nc1O
InChIKey: FBYVCGXJFQPGCP-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 41.5 nM (pChEMBL 7.380000114440918)
Descriptors: MW 266.28, ALogP 1.06, HBA 8, HBD 2, PSA 111.22, QED 0.8
Compound (SMILES): CCOC(=O)c1sc(-c2cnccn2)nc1O
InChIKey: DPGKGYVZPSTPRK-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 251.27, ALogP 1.48, HBA 7, HBD 1, PSA 85.2, QED 0.83
Compound (SMILES): CCOC(=O)c1sc(-c2ccsc2)nc1O
InChIKey: GRAMKGOPPJZVDX-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 29600 nM (pChEMBL 4.53000020980835)
Descriptors: MW 255.32, ALogP 2.75, HBA 6, HBD 1, PSA 59.42, QED 0.86
Compound (SMILES): NC(=O)c1sc(-c2ccnc(N)n2)nc1-c1ccccc1F
InChIKey: QXIBGYCOXZONOU-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 315.33, ALogP 2.09, HBA 6, HBD 2, PSA 107.78, QED 0.77
Compound (SMILES): NC(=O)c1sc(-c2ccnc(N)n2)nc1-c1ccccc1C(F)(F)F
InChIKey: TVWGRFWTJOWJTO-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 365.34, ALogP 2.97, HBA 6, HBD 2, PSA 107.78, QED 0.74
Compound (SMILES): NC(=O)c1sc(-c2ccnc(N)n2)nc1-c1cc(F)ccc1F
InChIKey: DJULSRMGLSGPAV-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 32.8 nM (pChEMBL 7.480000019073486)
Descriptors: MW 333.32, ALogP 2.23, HBA 6, HBD 2, PSA 107.78, QED 0.76
Compound (SMILES): NC(=O)c1sc(-c2ccnc(N)n2)nc1-c1ccc(Cl)cc1Cl
InChIKey: CQNCHLJHIGRPDA-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 3.77 nM (pChEMBL 8.420000076293945)
Descriptors: MW 366.23, ALogP 3.26, HBA 6, HBD 2, PSA 107.78, QED 0.74
Compound (SMILES): NC(=O)c1sc(-c2ccnc(N)n2)nc1-c1cc(Cl)cc(Cl)c1
InChIKey: YOIXUDZDAZSIKD-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 62.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 366.23, ALogP 3.26, HBA 6, HBD 2, PSA 107.78, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc(-c3ccnc(N)n3)sc2C(N)=O)c(Cl)c1
InChIKey: DDHMZMZQNLXNGY-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 6.04 nM (pChEMBL 8.220000267028809)
Descriptors: MW 345.82, ALogP 2.91, HBA 6, HBD 2, PSA 107.78, QED 0.76
Compound (SMILES): COc1ccc(-c2nc(-c3ccnc(N)n3)sc2C(N)=O)c(Cl)c1
InChIKey: VCUXVXLUOHDHKK-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 6.81 nM (pChEMBL 8.170000076293945)
Descriptors: MW 361.81, ALogP 2.61, HBA 7, HBD 2, PSA 117.01, QED 0.74
Compound (SMILES): CN(C)c1nc(-c2ccnc(N)n2)sc1C(N)=O
InChIKey: AMZPDXTVDDMRNP-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 264.31, ALogP 0.35, HBA 7, HBD 2, PSA 111.02, QED 0.83
Compound (SMILES): CCOC(=O)c1sc(-c2ccncc2)nc1O
InChIKey: SHVRAFGUKKOKIO-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin) using 3 uM of ATP as substrate by AlphaScreen assay
Measurement: IC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 250.28, ALogP 2.09, HBA 6, HBD 1, PSA 72.31, QED 0.84
Compound (SMILES): NC(=O)c1sc(-c2ccncc2)nc1O
InChIKey: LUCNVBJSQKSYBC-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 in human HCT116 cells assessed as reduction of MCM2 phosphorylation after 14 hrs
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 221.24, ALogP 1.01, HBA 5, HBD 2, PSA 89.1, QED 0.79
Compound (SMILES): NC(=O)c1sc(-c2ccncc2)nc1-c1ccccc1
InChIKey: JXEMNKCPYYRJQQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin-E (unknown origin) using maltose binding protein as substrate by HTRF assay
Measurement: IC50 = 34200 nM (pChEMBL 4.46999979019165)
Descriptors: MW 281.34, ALogP 2.97, HBA 4, HBD 1, PSA 68.87, QED 0.8
Compound (SMILES): O=C(NCc1ccccc1)c1sc(-c2ccncc2)nc1O
InChIKey: PNSDVBGPTAZELB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin-E (unknown origin) using maltose binding protein as substrate by HTRF assay
Measurement: IC50 = 52100 nM (pChEMBL 4.28000020980835)
Descriptors: MW 311.37, ALogP 2.84, HBA 5, HBD 2, PSA 75.11, QED 0.78
Compound (SMILES): O=C1Nc2ccccc2Nc2nc(-c3ccncc3)sc21
InChIKey: FFCCROZCJQVMAM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin-E (unknown origin) using maltose binding protein as substrate by HTRF assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 294.34, ALogP 3.51, HBA 5, HBD 2, PSA 66.91, QED 0.72
Compound (SMILES): COc1nc(-c2ccncc2)sc1C(N)=O
InChIKey: NEDWQIXHNDQOOU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin-E (unknown origin) using maltose binding protein as substrate by HTRF assay
Measurement: IC50 = 5710 nM (pChEMBL 5.239999771118164)
Descriptors: MW 235.27, ALogP 1.31, HBA 5, HBD 1, PSA 78.1, QED 0.87
Compound (SMILES): NC(=O)c1sc(-c2ccncc2)nc1-c1ccc(Cl)cc1Cl
InChIKey: CBKKASDTPQWIOV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin-E (unknown origin) using maltose binding protein as substrate by HTRF assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 350.23, ALogP 4.28, HBA 4, HBD 1, PSA 68.87, QED 0.77
Compound (SMILES): NC(=O)c1sc(-c2ccnc(N)n2)nc1-c1ccccc1F
InChIKey: QXIBGYCOXZONOU-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 in human HCT116 cells assessed as reduction of MCM2 phosphorylation after 14 hrs
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 315.33, ALogP 2.09, HBA 6, HBD 2, PSA 107.78, QED 0.77
Compound (SMILES): NC(=O)c1sc(-c2ccnc(N)n2)nc1-c1ccccc1C(F)(F)F
InChIKey: TVWGRFWTJOWJTO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin-E (unknown origin) using maltose binding protein as substrate by HTRF assay
Measurement: IC50 = 34900 nM (pChEMBL 4.460000038146973)
Descriptors: MW 365.34, ALogP 2.97, HBA 6, HBD 2, PSA 107.78, QED 0.74
Compound (SMILES): NC(=O)c1sc(-c2ccnc(N)n2)nc1-c1cc(F)ccc1F
InChIKey: DJULSRMGLSGPAV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin-E (unknown origin) using maltose binding protein as substrate by HTRF assay
Measurement: IC50 = 34800 nM (pChEMBL 4.460000038146973)
Descriptors: MW 333.32, ALogP 2.23, HBA 6, HBD 2, PSA 107.78, QED 0.76
Compound (SMILES): NC(=O)c1sc(-c2ccnc(N)n2)nc1-c1ccc(Cl)cc1Cl
InChIKey: CQNCHLJHIGRPDA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin-E (unknown origin) using maltose binding protein as substrate by HTRF assay
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 366.23, ALogP 3.26, HBA 6, HBD 2, PSA 107.78, QED 0.74
Compound (SMILES): NC(=O)c1sc(-c2ccnc(N)n2)nc1-c1cc(Cl)cc(Cl)c1
InChIKey: YOIXUDZDAZSIKD-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 in human HCT116 cells assessed as reduction of MCM2 phosphorylation after 14 hrs
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 366.23, ALogP 3.26, HBA 6, HBD 2, PSA 107.78, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc(-c3ccnc(N)n3)sc2C(N)=O)c(Cl)c1
InChIKey: DDHMZMZQNLXNGY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin-E (unknown origin) using maltose binding protein as substrate by HTRF assay
Measurement: IC50 = 7030 nM (pChEMBL 5.150000095367432)
Descriptors: MW 345.82, ALogP 2.91, HBA 6, HBD 2, PSA 107.78, QED 0.76
Compound (SMILES): COc1ccc(-c2nc(-c3ccnc(N)n3)sc2C(N)=O)c(Cl)c1
InChIKey: VCUXVXLUOHDHKK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin-E (unknown origin) using maltose binding protein as substrate by HTRF assay
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 361.81, ALogP 2.61, HBA 7, HBD 2, PSA 117.01, QED 0.74
Compound (SMILES): CN(C)c1nc(-c2ccnc(N)n2)sc1C(N)=O
InChIKey: AMZPDXTVDDMRNP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin-E (unknown origin) using maltose binding protein as substrate by HTRF assay
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 264.31, ALogP 0.35, HBA 7, HBD 2, PSA 111.02, QED 0.83
Compound (SMILES): CCOC(=O)c1sc(-c2ccncc2)nc1O
InChIKey: SHVRAFGUKKOKIO-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin) using 1.5 uM of ATP as substrate by AlphaScreen assay
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 250.28, ALogP 2.09, HBA 6, HBD 1, PSA 72.31, QED 0.84
Compound (SMILES): NC(=O)c1sc(-c2ccncc2)nc1-c1ccccc1
InChIKey: JXEMNKCPYYRJQQ-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 in human HCT116 cells assessed as reduction of MCM2 phosphorylation after 14 hrs
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 281.34, ALogP 2.97, HBA 4, HBD 1, PSA 68.87, QED 0.8
Compound (SMILES): COc1nc(-c2ccncc2)sc1C(N)=O
InChIKey: NEDWQIXHNDQOOU-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 in human HCT116 cells assessed as reduction of MCM2 phosphorylation after 14 hrs
Measurement: IC50 = 9930 nM (pChEMBL 5)
Descriptors: MW 235.27, ALogP 1.31, HBA 5, HBD 1, PSA 78.1, QED 0.87
Compound (SMILES): NC(=O)c1sc(-c2ccncc2)nc1-c1ccc(Cl)cc1Cl
InChIKey: CBKKASDTPQWIOV-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 in human HCT116 cells assessed as reduction of MCM2 phosphorylation after 14 hrs
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 350.23, ALogP 4.28, HBA 4, HBD 1, PSA 68.87, QED 0.77
Compound (SMILES): NC(=O)c1sc(-c2ccnc(N)n2)nc1-c1ccccc1C(F)(F)F
InChIKey: TVWGRFWTJOWJTO-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 in human HCT116 cells assessed as reduction of MCM2 phosphorylation after 14 hrs
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 365.34, ALogP 2.97, HBA 6, HBD 2, PSA 107.78, QED 0.74
Compound (SMILES): NC(=O)c1sc(-c2ccnc(N)n2)nc1-c1cc(F)ccc1F
InChIKey: DJULSRMGLSGPAV-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 in human HCT116 cells assessed as reduction of MCM2 phosphorylation after 14 hrs
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 333.32, ALogP 2.23, HBA 6, HBD 2, PSA 107.78, QED 0.76
Compound (SMILES): NC(=O)c1sc(-c2ccnc(N)n2)nc1-c1ccc(Cl)cc1Cl
InChIKey: CQNCHLJHIGRPDA-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 in human HCT116 cells assessed as reduction of MCM2 phosphorylation after 14 hrs
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 366.23, ALogP 3.26, HBA 6, HBD 2, PSA 107.78, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc(-c3ccnc(N)n3)sc2C(N)=O)c(Cl)c1
InChIKey: DDHMZMZQNLXNGY-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 in human HCT116 cells assessed as reduction of MCM2 phosphorylation after 14 hrs
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 345.82, ALogP 2.91, HBA 6, HBD 2, PSA 107.78, QED 0.76
Compound (SMILES): COc1ccc(-c2nc(-c3ccnc(N)n3)sc2C(N)=O)c(Cl)c1
InChIKey: VCUXVXLUOHDHKK-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 in human HCT116 cells assessed as reduction of MCM2 phosphorylation after 14 hrs
Measurement: IC50 = 862 nM (pChEMBL 6.059999942779541)
Descriptors: MW 361.81, ALogP 2.61, HBA 7, HBD 2, PSA 117.01, QED 0.74
Compound (SMILES): CN(C)c1nc(-c2ccnc(N)n2)sc1C(N)=O
InChIKey: AMZPDXTVDDMRNP-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 in human HCT116 cells assessed as reduction of MCM2 phosphorylation after 14 hrs
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 264.31, ALogP 0.35, HBA 7, HBD 2, PSA 111.02, QED 0.83
Compound (SMILES): Cl.c1cncc(OC[C@H]2CNCCN2c2nc3ncccc3o2)c1
InChIKey: ZWCUBSOPHPGVRD-UTONKHPSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Inhibition of human alpha4beta2 nAChR expressed in Xenopus oocytes by voltage clamp method
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 311.35, ALogP 1.48, HBA 7, HBD 1, PSA 76.31, QED 0.78
Compound (SMILES): CCOC(=O)c1sc(-c2ccncc2)nc1O
InChIKey: SHVRAFGUKKOKIO-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin) using 0.75 uM of ATP as substrate by AlphaScreen assay
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 250.28, ALogP 2.09, HBA 6, HBD 1, PSA 72.31, QED 0.84
Compound (SMILES): NC(=O)c1sc(-c2ccnc(N)n2)nc1-c1ccc(Cl)cc1Cl
InChIKey: CQNCHLJHIGRPDA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin-B (unknown origin) by homogeneous time-resolved fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 366.23, ALogP 3.26, HBA 6, HBD 2, PSA 107.78, QED 0.74
Compound (SMILES): COc1ccc(-c2nc(-c3ccnc(N)n3)sc2C(N)=O)c(Cl)c1
InChIKey: VCUXVXLUOHDHKK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin-B (unknown origin) by homogeneous time-resolved fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.81, ALogP 2.61, HBA 7, HBD 2, PSA 117.01, QED 0.74
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)c2cccc(N)c2C)cc1
InChIKey: AFUSGLDYQSDIEU-NQIIRXRSSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Inhibition of VHL (unknown origin) (1 to 213 residues)/ElonginC/ElonginB expressed in Escherichia coli BL21 (DE3) using (FAM)-labeled HIF-1alpha peptide as substrate incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 10080 nM (pChEMBL 5)
Descriptors: MW 450.56, ALogP 2.9, HBA 6, HBD 3, PSA 108.55, QED 0.52
Compound (SMILES): CCOC(=O)c1sc(-c2ccncc2)nc1O
InChIKey: SHVRAFGUKKOKIO-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin) using 0.375 uM of ATP as substrate by AlphaScreen assay
Measurement: IC50 = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 250.28, ALogP 2.09, HBA 6, HBD 1, PSA 72.31, QED 0.84
Compound (SMILES): NC(=O)c1sc(-c2ccnc(N)n2)nc1-c1ccc(Cl)cc1Cl
InChIKey: CQNCHLJHIGRPDA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin-D1 (unknown origin) by homogeneous time-resolved fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 366.23, ALogP 3.26, HBA 6, HBD 2, PSA 107.78, QED 0.74
Compound (SMILES): COc1ccc(-c2nc(-c3ccnc(N)n3)sc2C(N)=O)c(Cl)c1
InChIKey: VCUXVXLUOHDHKK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin-D1 (unknown origin) by homogeneous time-resolved fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.81, ALogP 2.61, HBA 7, HBD 2, PSA 117.01, QED 0.74
Compound (SMILES): CCOC(=O)c1sc(-c2ccncc2)nc1O
InChIKey: SHVRAFGUKKOKIO-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin) using 0.188 uM of ATP as substrate by AlphaScreen assay
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 250.28, ALogP 2.09, HBA 6, HBD 1, PSA 72.31, QED 0.84
Compound (SMILES): NC(=O)c1sc(-c2ccnc(N)n2)nc1-c1ccc(Cl)cc1Cl
InChIKey: CQNCHLJHIGRPDA-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin-T1 (unknown origin) by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 749 nM (pChEMBL 6.130000114440918)
Descriptors: MW 366.23, ALogP 3.26, HBA 6, HBD 2, PSA 107.78, QED 0.74
Compound (SMILES): COc1ccc(-c2nc(-c3ccnc(N)n3)sc2C(N)=O)c(Cl)c1
InChIKey: VCUXVXLUOHDHKK-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin-T1 (unknown origin) by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 729 nM (pChEMBL 6.139999866485596)
Descriptors: MW 361.81, ALogP 2.61, HBA 7, HBD 2, PSA 117.01, QED 0.74
Compound (SMILES): COC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)Cc1cc2cc(Cl)ccc2[nH]1
InChIKey: SGTICZUBRHDIMI-QKDODKLFSA-N
Target: TCF4-CTNNB1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of wild type beta-Catenin (142 to 686 residues) (unknown origin)/C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) protein-protein interaction assessed as inhibition constant incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 665.1, ALogP 2.73, HBA 7, HBD 6, PSA 203.99, QED 0.1
Compound (SMILES): CCOC(=O)c1sc(-c2ccncc2)nc1O
InChIKey: SHVRAFGUKKOKIO-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin) using 0.094 uM of ATP as substrate by AlphaScreen assay
Measurement: IC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 250.28, ALogP 2.09, HBA 6, HBD 1, PSA 72.31, QED 0.84
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)c2cccc(N)c2C)cc1
InChIKey: AFUSGLDYQSDIEU-NQIIRXRSSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Displacement of FAM-DEALAHyp-YIPD from VHL/elongins-B/elonginC (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 450.56, ALogP 2.9, HBA 6, HBD 3, PSA 108.55, QED 0.52
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)c2cccc(N)c2C)cc1
InChIKey: AFUSGLDYQSDIEU-NQIIRXRSSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Inhibition of VHL (unknown origin) (1 to 213 residues)/ElonginC/ElonginB expressed in Escherichia coli BL21 (DE3) using (FAM)-labeled HIF-1alpha peptide as substrate incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 10080 nM (pChEMBL 5)
Descriptors: MW 450.56, ALogP 2.9, HBA 6, HBD 3, PSA 108.55, QED 0.52
Compound (SMILES): O=C(N[C@@H](C(=O)O)c1ccccc1)c1cccc(=S)n1O
InChIKey: MUTGTTZIVAJIJK-GFCCVEGCSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of HDAC9 (unknown origin) using Boc-Lys(trifluoroacetyl)-AMC fluorogenic acetylated peptide substrate by fluorometric assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 304.33, ALogP 2.01, HBA 5, HBD 3, PSA 91.56, QED 0.59
Compound (SMILES): CC(C)(C)c1cc(C(=O)/C(C#N)=N/Nc2cccc(Cl)c2)no1
InChIKey: DXEATJQGQHDURZ-DEDYPNTBSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQZ6
Assay: Antagonist activity at mouse EPAC2 assessed as inhibition of EPAC2-mediated Rap1B (1 to 167 residues)-BODIPY GDP nucleotide exchange activity by 8-NBD-cAMP competition assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 330.78, ALogP 3.8, HBA 6, HBD 1, PSA 91.28, QED 0.52
Compound (SMILES): Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)CO[C@@](C)(C(F)(F)F)C(N)=N2)c1
InChIKey: BQFHTVUWPJXLOW-VQTJNVASSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of wild type human APP expressed in CHO cells assessed as reduction in amyloid beta 40 secretion incubated for 24 hrs by immunoassay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 449.41, ALogP 3.58, HBA 6, HBD 2, PSA 113.39, QED 0.7
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3cc(F)ccc3F)C2)nc(C)c1F
InChIKey: LKDWXLBCDHUZRF-HXPMCKFVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 420.4, ALogP 1.33, HBA 7, HBD 1, PSA 96.94, QED 0.8
Compound (SMILES): CCOC(=O)c1sc(-c2ccncc2)nc1O
InChIKey: SHVRAFGUKKOKIO-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin) using 0.047 uM of ATP as substrate by AlphaScreen assay
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 250.28, ALogP 2.09, HBA 6, HBD 1, PSA 72.31, QED 0.84
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIKey: FDBYIYFVSAHJLY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at human TR beta LBD (202 to 461 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as induction of N-terminal biotinylated coactivator SRC2-3 peptide recruitment by alphascreen assay
Measurement: EC50 = 167.1 nM (pChEMBL 6.78000020980835)
Descriptors: MW 435.23, ALogP 2.1, HBA 8, HBD 2, PSA 146.52, QED 0.64
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cccc3c2cnn3-c2ccc(F)cc2)c(C)c1
InChIKey: NMWIJNGJMPMFQG-IBGZPJMESA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ER-beta (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 466.58, ALogP 4.87, HBA 5, HBD 2, PSA 76.02, QED 0.41
Compound (SMILES): Cc1nn(C2CCCC2)c(C)c1S(=O)(=O)N[C@@H](C)CNc1cccc2c1cnn2-c1ccc(F)nc1
InChIKey: NUUMMLYSKRRLTQ-INIZCTEOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human Chago K1 cells assessed as gene transrepression by Lac-Z reporter gene assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 511.63, ALogP 4.27, HBA 8, HBD 2, PSA 106.73, QED 0.34
Compound (SMILES): O=C1c2cccc3ccn(c23)CCN1[C@@H]1CN2CCC1CC2
InChIKey: IYUQYZMILCFRJI-MRXNPFEDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 295.39, ALogP 2.19, HBA 3, HBD 0, PSA 28.48, QED 0.81
Compound (SMILES): O=C1c2cccc3cnn(c23)CCN1[C@@H]1CN2CCC1CC2
InChIKey: MBYAMJFNDALRJQ-OAHLLOKOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 296.37, ALogP 1.59, HBA 4, HBD 0, PSA 41.37, QED 0.8
Compound (SMILES): O=C1c2cc(F)cc3cnn(c23)CCN1[C@@H]1CN2CCC1CC2
InChIKey: WLINCFBAKQHMPZ-OAHLLOKOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 314.36, ALogP 1.73, HBA 4, HBD 0, PSA 41.37, QED 0.8
Compound (SMILES): O=C1c2cc(Cl)cc3cnn(c23)CCN1[C@@H]1CN2CCC1CC2
InChIKey: JBVRKZZSTULWTO-OAHLLOKOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 330.82, ALogP 2.24, HBA 4, HBD 0, PSA 41.37, QED 0.8
Compound (SMILES): COc1cc2c3c(cnn3CCN([C@@H]3CN4CCC3CC4)C2=O)c1
InChIKey: XDJFTOOYWJXAAZ-MRXNPFEDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 326.4, ALogP 1.59, HBA 5, HBD 0, PSA 50.6, QED 0.84
Compound (SMILES): O=C1c2cccc3[nH]c(=O)n(c23)CCN1[C@@H]1CN2CCC1CC2
InChIKey: UWHBCOHEASCLEA-CQSZACIVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 312.37, ALogP 0.88, HBA 4, HBD 1, PSA 61.34, QED 0.85
Compound (SMILES): NC(=O)c1sc(-c2ccnc(N)n2)nc1-c1ccc(Cl)cc1Cl
InChIKey: CQNCHLJHIGRPDA-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta (unknown origin) by TR-FRET assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 366.23, ALogP 3.26, HBA 6, HBD 2, PSA 107.78, QED 0.74
Compound (SMILES): COc1ccc(-c2nc(-c3ccnc(N)n3)sc2C(N)=O)c(Cl)c1
InChIKey: VCUXVXLUOHDHKK-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta (unknown origin) by TR-FRET assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 361.81, ALogP 2.61, HBA 7, HBD 2, PSA 117.01, QED 0.74
Compound (SMILES): N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)C3(N)CCOCC3)cc2)cc1
InChIKey: NNUFRZJZOXVZIT-FQEVSTJZSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of DPP1 in human U937 cells using Gly-Phe-AFC as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 374.44, ALogP 2.28, HBA 5, HBD 2, PSA 111.93, QED 0.83
Compound (SMILES): Cc1cc(N)nc(CCc2cccc(C(O)Cc3cc(C)cc(N)n3)c2)c1
InChIKey: UYRPOLYEPACPCW-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO production with the hemoglobin capture assay, which was performed with purified NOSs in 96-well plates using a Biotek Gen5 microplate reader. Purified NOSs used in this study, rat nNOS, human nNOS, murine macrophage iNOS, bovine eNOS, and human eNOS, are recombinant enzymes, expressed in E. coli and purified by reported procedures.37-39 For rat and human nNOS, bovine and human eNOS, the assays were performed at 37° C. in 100 mM HEPES buffer with 10% glycerol (pH 7.4) in the presence of 10/M L-arginine and tetrahydrobiopterin, 100 μM NADPH, 0.83 mM CaCl2, 320 units/mL of calmodulin, and 3 μM human oxyhemoglobin. For iNOS, the assay was performed at 37° C. in HEPES buffer in the presence of L-arginine and cofactors (NADPH, H4B, and human oxyhemoglobin). For all the assays, NO production was read by monitoring the absorbance at 401 nm, and kinetic readouts were recorded for 6 min. The inhibition constants (K,) for all NOSs were calculated from the IC50 values and Km (human nNOS: 1.6 M; rat nNOS: 1.3 μM; murine iNOS: 8.2 μM; bovine eNOS: 1.7 μM; human eNOS: 3.9 μM)40 using the Cheng-Prusoff equation: Ki=IC50/(1+[S]/Km).41
Measurement: Ki = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 362.48, ALogP 3.32, HBA 5, HBD 3, PSA 98.05, QED 0.62
Compound (SMILES): Cc1cc(N)nc(CCc2cccc(C(CN)Cc3cc(C)cc(N)n3)c2)c1
InChIKey: ZFHITWHLDPDYFG-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO production with the hemoglobin capture assay, which was performed with purified NOSs in 96-well plates using a Biotek Gen5 microplate reader. Purified NOSs used in this study, rat nNOS, human nNOS, murine macrophage iNOS, bovine eNOS, and human eNOS, are recombinant enzymes, expressed in E. coli and purified by reported procedures.37-39 For rat and human nNOS, bovine and human eNOS, the assays were performed at 37° C. in 100 mM HEPES buffer with 10% glycerol (pH 7.4) in the presence of 10/M L-arginine and tetrahydrobiopterin, 100 μM NADPH, 0.83 mM CaCl2, 320 units/mL of calmodulin, and 3 μM human oxyhemoglobin. For iNOS, the assay was performed at 37° C. in HEPES buffer in the presence of L-arginine and cofactors (NADPH, H4B, and human oxyhemoglobin). For all the assays, NO production was read by monitoring the absorbance at 401 nm, and kinetic readouts were recorded for 6 min. The inhibition constants (K,) for all NOSs were calculated from the IC50 values and Km (human nNOS: 1.6 M; rat nNOS: 1.3 μM; murine iNOS: 8.2 μM; bovine eNOS: 1.7 μM; human eNOS: 3.9 μM)40 using the Cheng-Prusoff equation: Ki=IC50/(1+[S]/Km).41
Measurement: Ki = 17742 nM (pChEMBL 4.75)
Descriptors: MW 375.52, ALogP 3.33, HBA 5, HBD 3, PSA 103.84, QED 0.59
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)c1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: IUSZCRDELGBLII-JTTXIWGLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ligand Binding Assay: As Alt et al., 2002. Membranes (20 μg) are incubated in 50 mM Tris-HCl, pH 7.4 with [3H]diprenorphine or [3H]nociceptin in the absence or presence of varying concentrations of test compounds for 60 min in a shaking water bath at 25° C. Nonspecific binding is measured using 10 μM naloxone (MOR, DOR, KOR) or N/OFQ (NOP). Samples are filtered through GF/C glass-fiber filtermats mounted on a Brandel cell harvester and rinsed four times with 4° C. 50 mM Tris-HCl, pH 7.4 buffer. Filtermats are dried and 0.1 ml EcoLume scintillation cocktail added to each sample area to soak the filter. Each filtermat in a heat-sealed bag, is counted in a Wallac 1450 MicroBeta Liquid Scintillation and Luminescence Counter.
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 487.64, ALogP 4.52, HBA 5, HBD 2, PSA 62.16, QED 0.65
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@H](O)c1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: QYHVPWDIPSDDCT-QDVRVZIDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Ligand Binding Assay: As Alt et al., 2002. Membranes (20 μg) are incubated in 50 mM Tris-HCl, pH 7.4 with [3H]diprenorphine or [3H]nociceptin in the absence or presence of varying concentrations of test compounds for 60 min in a shaking water bath at 25° C. Nonspecific binding is measured using 10 μM naloxone (MOR, DOR, KOR) or N/OFQ (NOP). Samples are filtered through GF/C glass-fiber filtermats mounted on a Brandel cell harvester and rinsed four times with 4° C. 50 mM Tris-HCl, pH 7.4 buffer. Filtermats are dried and 0.1 ml EcoLume scintillation cocktail added to each sample area to soak the filter. Each filtermat in a heat-sealed bag, is counted in a Wallac 1450 MicroBeta Liquid Scintillation and Luminescence Counter.
Measurement: Ki = 2.55 nM (pChEMBL 8.59000015258789)
Descriptors: MW 473.61, ALogP 4.35, HBA 5, HBD 2, PSA 62.16, QED 0.68
Compound (SMILES): CO[C@]12C=C[C@@]3(C[C@@H]1[C@H](O)c1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: KLULJLHFQXPFIW-QDVRVZIDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Ligand Binding Assays: As Alt et al., 2002. Membranes (20 ug) are incubated in 50 mM Tris-HCl, pH 7.4 with [3H]diprenorphine or [3H]nociceptin in the absence or presence of varying concentrations of test compounds for 60 min in a shaking water bath at 25° C. Nonspecific binding is measured using 10 uM naloxone (MOR, DOR, KOR) or N/OFQ (NOP). Samples are filtered through GF/C glass-fiber filtermats mounted on a Brandel cell harvester and rinsed four times with 4° C. 50 mM Tris-HCl, pH 7.4 buffer. Filtermats are dried and 0.1 ml EcoLume scintillation cocktail added to each sample area to soak the filter. Each filtermat in a heat-sealed bag, is counted in a Wallac 1450 MicroBeta Liquid Scintillation and Luminescence Counter.
Measurement: Ki = 3.21 nM (pChEMBL 8.489999771118164)
Descriptors: MW 471.6, ALogP 4.13, HBA 5, HBD 2, PSA 62.16, QED 0.64
Compound (SMILES): N[C@H]1CCCC[C@H]1Nc1cc2nc[nH]c(=O)c2c(Nc2cccc3cc[nH]c23)n1
InChIKey: JZLUCFJMWJDRIK-UONOGXRCSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3 (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 389.46, ALogP 3.22, HBA 6, HBD 5, PSA 124.51, QED 0.36
Compound (SMILES): N[C@H]1COCC[C@H]1Nc1cc2cc[nH]c(=O)c2c(Nc2cccc3cc[nH]c23)n1
InChIKey: VPFQXVNSENBLHV-LSDHHAIUSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3 (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 390.45, ALogP 2.68, HBA 6, HBD 5, PSA 120.85, QED 0.37
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)n2ccc3cccnc32)c1)NO
InChIKey: OXPJGPURVBXIAP-VOTSOKGWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using RHKK(Ac) (379 to 382) p53 peptide as substrate by fluorescence assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 343.36, ALogP 1.79, HBA 6, HBD 2, PSA 101.29, QED 0.43
Compound (SMILES): O=C(N[C@@H](C(=O)O)c1ccccc1)c1cccc(=S)n1O
InChIKey: MUTGTTZIVAJIJK-GFCCVEGCSA-N
Target: D-alanyl-D-alanine dipeptidase (SINGLE PROTEIN), Enterococcus faecium
UniProt: Q06241
Assay: Inhibition of Enterococcus faecium VanX expressed in Escherichia coli BL21 (DE3) cells using D-alanyl-alpha-R-phenylthioglycine as substrate by colorimetric assay
Measurement: Ki = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 304.33, ALogP 2.01, HBA 5, HBD 3, PSA 91.56, QED 0.59
Compound (SMILES): CC(C)(C)c1cc(C(=O)/C(C#N)=N/Nc2cccc(Cl)c2)no1
InChIKey: DXEATJQGQHDURZ-DEDYPNTBSA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Antagonist activity at recombinant full length EPAC1 (unknown origin) assessed as inhibition of cAMP-mediated Rap1b-BODIPY GDP nucleotide exchange activity
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 330.78, ALogP 3.8, HBA 6, HBD 1, PSA 91.28, QED 0.52
Compound (SMILES): Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)CO[C@@](C)(C(F)(F)F)C(N)=N2)c1
InChIKey: BQFHTVUWPJXLOW-VQTJNVASSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of wild type human APP expressed in CHO cells assessed as reduction in amyloid beta 42 secretion incubated for 24 hrs by immunoassay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 449.41, ALogP 3.58, HBA 6, HBD 2, PSA 113.39, QED 0.7
Compound (SMILES): CCOC(=O)c1sc(-c2ccncc2)nc1O
InChIKey: SHVRAFGUKKOKIO-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin) using 0.023 uM of ATP as substrate by AlphaScreen assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 250.28, ALogP 2.09, HBA 6, HBD 1, PSA 72.31, QED 0.84
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIKey: FDBYIYFVSAHJLY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at human THRbeta transfected in Huh7 cells co-transfected with luciferase reporter plasmid assessed as reduction in luciferase activity incubated for 16 hrs by Steady-Glo luciferase assay
Measurement: EC50 = 990 nM (pChEMBL 6)
Descriptors: MW 435.23, ALogP 2.1, HBA 8, HBD 2, PSA 146.52, QED 0.64
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cccc3c2cnn3-c2ccc(F)cc2)c(C)c1
InChIKey: NMWIJNGJMPMFQG-IBGZPJMESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 466.58, ALogP 4.87, HBA 5, HBD 2, PSA 76.02, QED 0.41
Compound (SMILES): Cc1nn(C2CCCC2)c(C)c1S(=O)(=O)N[C@@H](C)CNc1cccc2c1cnn2-c1ccc(F)nc1
InChIKey: NUUMMLYSKRRLTQ-INIZCTEOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human PBMC assessed as inhibition of LPS-stimulated TNF-alpha release
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 511.63, ALogP 4.27, HBA 8, HBD 2, PSA 106.73, QED 0.34
Compound (SMILES): O=C1c2cccc3ccn(c23)CCN1[C@@H]1CN2CCC1CC2
InChIKey: IYUQYZMILCFRJI-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Radioligand Binding Assay: The relative affinity of the various compounds for the human 5-HT3 receptor was measured in a radioligand binding assay, using a scintillation proximity assay (SPA) format. Test compounds were dissolved to 10 mM in 100% DMSO, then serially diluted at 10x assay concentrations in 100% DMSO in 96-well polypropylene plates and further diluted to 4x assay concentrations with the assay buffer. Samples were incubated in 50 mM Tris-HCl, pH 7.5, 3 mM MgCl2, 1 mM EDTA and 10% DMSO with 10 nM [9-methyl-3H]BRL-43694 (Perkin Elmer), 3 ug of human 5-HT3 receptor membranes (Perkin Elmer) and 0.5 mg/mL SPA beads (WGA PVT, Amersham Biosciences) in a final volume of 0.2 mL. Binding reactions were set up in wells of PicoPlates-96 (Perkin Elmer) by adding consecutively 50 uL of each competing compound or buffer, SPA beads, the radioligand and 5-HT3 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 295.39, ALogP 2.19, HBA 3, HBD 0, PSA 28.48, QED 0.81
Compound (SMILES): O=C1c2cccc3cnn(c23)CCN1[C@@H]1CN2CCC1CC2
InChIKey: MBYAMJFNDALRJQ-OAHLLOKOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 296.37, ALogP 1.59, HBA 4, HBD 0, PSA 41.37, QED 0.8
Compound (SMILES): O=C1c2cc(F)cc3cnn(c23)CCN1[C@@H]1CN2CCC1CC2
InChIKey: WLINCFBAKQHMPZ-OAHLLOKOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 314.36, ALogP 1.73, HBA 4, HBD 0, PSA 41.37, QED 0.8
Compound (SMILES): O=C1c2cc(Cl)cc3cnn(c23)CCN1[C@@H]1CN2CCC1CC2
InChIKey: JBVRKZZSTULWTO-OAHLLOKOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 330.82, ALogP 2.24, HBA 4, HBD 0, PSA 41.37, QED 0.8
Compound (SMILES): COc1cc2c3c(cnn3CCN([C@@H]3CN4CCC3CC4)C2=O)c1
InChIKey: XDJFTOOYWJXAAZ-MRXNPFEDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 326.4, ALogP 1.59, HBA 5, HBD 0, PSA 50.6, QED 0.84
Compound (SMILES): O=C1c2cccc3[nH]c(=O)n(c23)CCN1[C@@H]1CN2CCC1CC2
InChIKey: UWHBCOHEASCLEA-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Radioligand Binding Assay: The relative affinity of the various compounds for the human 5-HT3 receptor was measured in a radioligand binding assay, using a scintillation proximity assay (SPA) format. Test compounds were dissolved to 10 mM in 100% DMSO, then serially diluted at 10x assay concentrations in 100% DMSO in 96-well polypropylene plates and further diluted to 4x assay concentrations with the assay buffer. Samples were incubated in 50 mM Tris-HCl, pH 7.5, 3 mM MgCl2, 1 mM EDTA and 10% DMSO with 10 nM [9-methyl-3H]BRL-43694 (Perkin Elmer), 3 ug of human 5-HT3 receptor membranes (Perkin Elmer) and 0.5 mg/mL SPA beads (WGA PVT, Amersham Biosciences) in a final volume of 0.2 mL. Binding reactions were set up in wells of PicoPlates-96 (Perkin Elmer) by adding consecutively 50 uL of each competing compound or buffer, SPA beads, the radioligand and 5-HT3 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 312.37, ALogP 0.88, HBA 4, HBD 1, PSA 61.34, QED 0.85
Compound (SMILES): NC(=O)c1sc(-c2ccnc(N)n2)nc1-c1ccc(Cl)cc1Cl
InChIKey: CQNCHLJHIGRPDA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) by homogeneous time-resolved fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 366.23, ALogP 3.26, HBA 6, HBD 2, PSA 107.78, QED 0.74