lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: X-ray repair cross-complementing protein 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P12956
Assay: Binding affinity to human XRCC6 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 56.66 nM (pChEMBL 7.25)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: 5'-3' exoribonuclease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0D6
Assay: Binding affinity to human XRN2 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 11.39 nM (pChEMBL 7.940000057220459)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: 5'-3' exoribonuclease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0D6
Assay: Binding affinity to human XRN2 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 11.39 nM (pChEMBL 7.940000057220459)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Tyrosine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P54577
Assay: Binding affinity to human YARS incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 57.19 nM (pChEMBL 7.239999771118164)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Tyrosine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P54577
Assay: Binding affinity to human YARS incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 57.19 nM (pChEMBL 7.239999771118164)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Y-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P67809
Assay: Binding affinity to human YBX1 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 56.44 nM (pChEMBL 7.25)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Y-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P67809
Assay: Binding affinity to human YBX1 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 56.44 nM (pChEMBL 7.25)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Binding affinity to human YES1 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 1472.26 nM (pChEMBL 5.829999923706055)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Binding affinity to human YES1 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 3563.32 nM (pChEMBL 5.449999809265137)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Binding affinity to human YES1 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Protein YIPF5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969M3
Assay: Binding affinity to human YIPF5 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 59.48 nM (pChEMBL 7.230000019073486)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Protein YIPF5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969M3
Assay: Binding affinity to human YIPF5 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 59.48 nM (pChEMBL 7.230000019073486)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: 14-3-3 protein beta/alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P31946
Assay: Binding affinity to human YWHAB incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 80.7 nM (pChEMBL 7.090000152587891)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: 14-3-3 protein beta/alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P31946
Assay: Binding affinity to human YWHAB incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 80.7 nM (pChEMBL 7.090000152587891)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: 14-3-3 protein epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P62258
Assay: Binding affinity to human YWHAE incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 47.7 nM (pChEMBL 7.320000171661377)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: 14-3-3 protein epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P62258
Assay: Binding affinity to human YWHAE incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 47.7 nM (pChEMBL 7.320000171661377)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: 14-3-3 protein gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P61981
Assay: Binding affinity to human YWHAG incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 668.77 nM (pChEMBL 6.170000076293945)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: 14-3-3 protein gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P61981
Assay: Binding affinity to human YWHAG incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 680.16 nM (pChEMBL 6.170000076293945)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: 14-3-3 protein eta (SINGLE PROTEIN), Homo sapiens
UniProt: Q04917
Assay: Binding affinity to human YWHAH incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 99.23 nM (pChEMBL 7)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: 14-3-3 protein eta (SINGLE PROTEIN), Homo sapiens
UniProt: Q04917
Assay: Binding affinity to human YWHAH incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 103.21 nM (pChEMBL 6.989999771118164)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: 14-3-3 protein theta (SINGLE PROTEIN), Homo sapiens
UniProt: P27348
Assay: Binding affinity to human YWHAQ incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 1287.75 nM (pChEMBL 5.889999866485596)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: 14-3-3 protein theta (SINGLE PROTEIN), Homo sapiens
UniProt: P27348
Assay: Binding affinity to human YWHAQ incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 1348.76 nM (pChEMBL 5.869999885559082)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Binding affinity to human ZAK incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 5763.52 nM (pChEMBL 5.239999771118164)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Binding affinity to human ZAK incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 7750.87 nM (pChEMBL 5.110000133514404)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Binding affinity to human ZAK incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Zinc finger CCCH domain-containing protein 11A (SINGLE PROTEIN), Homo sapiens
UniProt: O75152
Assay: Binding affinity to human ZC3H11A incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 3880.71 nM (pChEMBL 5.409999847412109)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Zinc finger CCCH domain-containing protein 11A (SINGLE PROTEIN), Homo sapiens
UniProt: O75152
Assay: Binding affinity to human ZC3H11A incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 3880.71 nM (pChEMBL 5.409999847412109)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Zinc finger CCCH domain-containing protein 18 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86VM9
Assay: Binding affinity to human ZC3H18 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 8.216 nM (pChEMBL 8.09000015258789)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Zinc finger CCCH domain-containing protein 18 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86VM9
Assay: Binding affinity to human ZC3H18 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 8.216 nM (pChEMBL 8.09000015258789)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Zinc finger CCCH-type antiviral protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W4
Assay: Binding affinity to human ZC3HAV1 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 48.29 nM (pChEMBL 7.320000171661377)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Zinc finger CCCH-type antiviral protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W4
Assay: Binding affinity to human ZC3HAV1 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 48.29 nM (pChEMBL 7.320000171661377)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Zinc finger CCCH-type antiviral protein 1-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q96H79
Assay: Binding affinity to human ZC3HAV1L incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 2175.86 nM (pChEMBL 5.659999847412109)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Zinc finger CCCH-type antiviral protein 1-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q96H79
Assay: Binding affinity to human ZC3HAV1L incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 2175.86 nM (pChEMBL 5.659999847412109)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Zinc finger protein 3 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NJ6
Assay: Binding affinity to human ZFP3 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 3007.8 nM (pChEMBL 5.519999980926514)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Zinc finger protein 3 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NJ6
Assay: Binding affinity to human ZFP3 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 3007.8 nM (pChEMBL 5.519999980926514)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Zinc finger RNA-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KR1
Assay: Binding affinity to human ZFR incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 148.1 nM (pChEMBL 6.829999923706055)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Zinc finger RNA-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KR1
Assay: Binding affinity to human ZFR incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 148.1 nM (pChEMBL 6.829999923706055)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: CAAX prenyl protease 1 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: O75844
Assay: Binding affinity to human ZMPSTE24 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 54.24 nM (pChEMBL 7.269999980926514)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: CAAX prenyl protease 1 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: O75844
Assay: Binding affinity to human ZMPSTE24 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 54.24 nM (pChEMBL 7.269999980926514)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: MYND-type zinc finger-containing chromatin reader ZMYND8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULU4
Assay: Binding affinity to human ZMYND8 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 1.322 nM (pChEMBL 8.880000114440918)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: MYND-type zinc finger-containing chromatin reader ZMYND8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULU4
Assay: Binding affinity to human ZMYND8 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 1.322 nM (pChEMBL 8.880000114440918)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: BUB3-interacting and GLEBS motif-containing protein ZNF207 (SINGLE PROTEIN), Homo sapiens
UniProt: O43670
Assay: Binding affinity to human ZNF207 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 324.98 nM (pChEMBL 6.489999771118164)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: BUB3-interacting and GLEBS motif-containing protein ZNF207 (SINGLE PROTEIN), Homo sapiens
UniProt: O43670
Assay: Binding affinity to human ZNF207 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 324.98 nM (pChEMBL 6.489999771118164)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Zinc finger protein 277 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRM2
Assay: Binding affinity to human ZNF277 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 1.008 nM (pChEMBL 9)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Zinc finger protein 277 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRM2
Assay: Binding affinity to human ZNF277 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 1.909 nM (pChEMBL 8.720000267028809)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Zinc finger protein 787 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DD87
Assay: Binding affinity to human ZNF787 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 31.75 nM (pChEMBL 7.5)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Zinc finger protein 787 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DD87
Assay: Binding affinity to human ZNF787 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 31.75 nM (pChEMBL 7.5)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Zona pellucida sperm-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P60852
Assay: Binding affinity to human ZP1 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 4247.26 nM (pChEMBL 5.369999885559082)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Zona pellucida sperm-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P60852
Assay: Binding affinity to human ZP1 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 4247.26 nM (pChEMBL 5.369999885559082)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Centromere/kinetochore protein zw10 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: O43264
Assay: Binding affinity to human ZW10 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 54.37 nM (pChEMBL 7.260000228881836)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Centromere/kinetochore protein zw10 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: O43264
Assay: Binding affinity to human ZW10 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 54.37 nM (pChEMBL 7.260000228881836)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Zyxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q15942
Assay: Binding affinity to human ZYX incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 21091.21 nM (pChEMBL 4.679999828338623)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Zyxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q15942
Assay: Binding affinity to human ZYX incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 21091.21 nM (pChEMBL 4.679999828338623)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): O=C1NC(N[C@@H](CO)CC2CCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: FEZCHKAGMYXVNX-QVYJARAXSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal GST/His6-fused human full length GSK-3-beta (1 to 420 residues) expressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 2414 nM (pChEMBL 5.619999885559082)
Descriptors: MW 356.45, ALogP 2.26, HBA 6, HBD 3, PSA 86.61, QED 0.72
Compound (SMILES): O=C1NC(N[C@@H]2CCC[C@H](O)CC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: JBWDTSLHUJHODF-DVTVXSLWSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal GST/His6-fused human full length GSK-3-beta (1 to 420 residues) expressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 9328 nM (pChEMBL 5.03000020980835)
Descriptors: MW 356.45, ALogP 2.41, HBA 6, HBD 3, PSA 86.61, QED 0.57
Compound (SMILES): COc1ccc(-c2ccccc2)c(CNC(=O)NCCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: HEPZPDOHSGVKLD-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at PKA-tagged human dopamine D4 receptor transfected in HEK293T cells expressing (EA)-beta-arrestin assessed as beta-arrestin recruitment incubated for 3 hrs by chemiluminescence based PathHunter assay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 488.63, ALogP 4.38, HBA 5, HBD 2, PSA 66.07, QED 0.41
Compound (SMILES): O=c1cc(-c2ccc(OCCOCCNCc3ccccc3)cc2)oc2ccccc12
InChIKey: JIFJFNBTQSCGBM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Negative allosteric modulator activity at human P-gp Q1193E mutant expressed in HEK293FT cells assessed as reversal of P-gp mediated PTX resistance by measuring paclitaxel IC50 incubated for 5 days by MTS assay (Rvb = 395.8 +/- 13.4 nM)
Measurement: IC50 = 93.2 nM (pChEMBL 7.03000020980835)
Descriptors: MW 415.49, ALogP 4.65, HBA 5, HBD 1, PSA 60.7, QED 0.38
Compound (SMILES): COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(OC)c3F)CC2)CC1
InChIKey: SVPFZRJDQVOOKQ-WGSAOQKQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-5-HT from 5HT2A receptor in HEK293 cell membranes by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 421.56, ALogP 3.06, HBA 5, HBD 1, PSA 54.04, QED 0.66
Compound (SMILES): CCCN1CCN(c2ccc3c(c2)C(N(C)C(=O)OCc2ccccc2)CCC3)CC1
InChIKey: PBFDUYRSNDQIDN-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to human beta 1 adrenergic receptor assessed as inhibition constant
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 421.59, ALogP 4.86, HBA 4, HBD 0, PSA 36.02, QED 0.67
Compound (SMILES): COC[C@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: CHQYAWLKOUOTQO-XKBFBRDOSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal GST/His6-fused human full length GSK-3-beta (1 to 420 residues) expressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 4694 nM (pChEMBL 5.329999923706055)
Descriptors: MW 358.47, ALogP 2.77, HBA 6, HBD 2, PSA 75.61, QED 0.78
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCN)C(N)=O
InChIKey: BWHJRWURSRZJHZ-FKWFRFQNSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Binding affinity to mouse MC5R expressed in HEK293 cells assessed as inhibition constant by schild plot analysis
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 785.69, ALogP 0.29, HBA 7, HBD 9, PSA 247.41, QED 0.04
Compound (SMILES): CCc1cccc(N2CCN(CC[C@H]3CC[C@H](NC(=O)c4ccnc5ccccc45)CC3)CC2)c1Cl
InChIKey: VWTCRTQGMATJRY-HCGLCNNCSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-5-HT from 5HT2C receptor in HEK293 cell membranes by scintillation counting method
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 505.11, ALogP 5.95, HBA 4, HBD 1, PSA 48.47, QED 0.43
Compound (SMILES): C=CC(=O)N1CC[C@@H](N2N=C(Nc3ccc(Oc4ccccc4)cc3)c3c[nH]c4ncnc2c34)C1
InChIKey: CMFVTAHMZDUCJB-GOSISDBHSA-N
Target: Tyrosine-protein kinase FRK (SINGLE PROTEIN), Homo sapiens
UniProt: P42685
Assay: Inhibition of FRK (unknown origin) by filter binding method
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 465.52, ALogP 4.13, HBA 7, HBD 2, PSA 98.74, QED 0.43
Compound (SMILES): O=C1NC(NC23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccc2[nH]cnc2c1
InChIKey: YEZMGVBTPDYRPO-WSVATBPTSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal GST/His6-fused human full length GSK-3-beta (1 to 420 residues) expressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.45, ALogP 2.95, HBA 4, HBD 3, PSA 82.17, QED 0.72
Compound (SMILES): O=C1NC(NC(CF)c2ccccc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: BWKADHBOXYDZFU-NVNXTCNLSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal GST/His6-fused human full length GSK-3-beta (1 to 420 residues) expressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 947 nM (pChEMBL 6.019999980926514)
Descriptors: MW 366.42, ALogP 3.42, HBA 5, HBD 2, PSA 66.38, QED 0.7
Compound (SMILES): COc1ccc(OC)c2c1sc1nnc(N)n12
InChIKey: FSNNMBVVDWKKCB-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F1
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP3 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 250.28, ALogP 1.54, HBA 7, HBD 1, PSA 74.67, QED 0.75
Compound (SMILES): COc1ccc(-c2ccccc2)c(CNC(=O)NCCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: HEPZPDOHSGVKLD-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at PKA-tagged human dopamine D4 receptor transfected in HEK293T cells expressing (EA)-beta-arrestin and GRK2 assessed as beta-arrestin recruitment incubated for 3 hrs by chemiluminescence based PathHunter assay
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 488.63, ALogP 4.38, HBA 5, HBD 2, PSA 66.07, QED 0.41
Compound (SMILES): O=c1cc(-c2ccc(OCCOCCNCc3ccccc3)cc2)oc2ccccc12
InChIKey: JIFJFNBTQSCGBM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Negative allosteric modulator activity at human P-gp Q1193K mutant expressed in HEK293FT cells assessed as reversal of P-gp mediated PTX resistance by measuring paclitaxel IC50 incubated for 5 days by MTS assay (Rvb = 466.2 +/- 72.3 nM)
Measurement: IC50 = 47.6 nM (pChEMBL 7.320000171661377)
Descriptors: MW 415.49, ALogP 4.65, HBA 5, HBD 1, PSA 60.7, QED 0.38
Compound (SMILES): COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(OC)c3F)CC2)CC1
InChIKey: SVPFZRJDQVOOKQ-WGSAOQKQSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-5-HT from 5HT2B receptor in HEK293 cell membranes by scintillation counting method
Measurement: Ki = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 421.56, ALogP 3.06, HBA 5, HBD 1, PSA 54.04, QED 0.66
Compound (SMILES): CCCN1CCN(c2ccc3c(c2)C(N(C)C(=O)OCc2ccccc2)CCC3)CC1
InChIKey: PBFDUYRSNDQIDN-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity to human alpha 2C adrenergic receptor assessed as inhibition constant
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 421.59, ALogP 4.86, HBA 4, HBD 0, PSA 36.02, QED 0.67
Compound (SMILES): COC[C@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: CHQYAWLKOUOTQO-XKBFBRDOSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 69.3 nM (pChEMBL 7.159999847412109)
Descriptors: MW 358.47, ALogP 2.77, HBA 6, HBD 2, PSA 75.61, QED 0.78
Compound (SMILES): C=CC(=O)N1CC[C@@H](N2N=C(Nc3ccc(Oc4ccccc4)cc3)c3c[nH]c4ncnc2c34)C1
InChIKey: CMFVTAHMZDUCJB-GOSISDBHSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin) by filter binding method
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 465.52, ALogP 4.13, HBA 7, HBD 2, PSA 98.74, QED 0.43
Compound (SMILES): COc1ccc(OC)c2c1sc1nnc(N)n12
InChIKey: FSNNMBVVDWKKCB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP1 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 250.28, ALogP 1.54, HBA 7, HBD 1, PSA 74.67, QED 0.75
Compound (SMILES): O=c1cc(-c2ccc(OCCOCCNCc3ccccc3)cc2)oc2ccccc12
InChIKey: JIFJFNBTQSCGBM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Negative allosteric modulator activity at human P-gp Q1193C mutant expressed in HEK293FT cells assessed as reversal of P-gp mediated PTX resistance by measuring paclitaxel IC50 incubated for 5 days by MTS assay (Rvb = 359.4 +/- 22.3 nM)
Measurement: IC50 = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 415.49, ALogP 4.65, HBA 5, HBD 1, PSA 60.7, QED 0.38
Compound (SMILES): COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(OC)c3F)CC2)CC1
InChIKey: SVPFZRJDQVOOKQ-WGSAOQKQSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-5-HT from 5HT2C receptor in HEK293 cell membranes by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 421.56, ALogP 3.06, HBA 5, HBD 1, PSA 54.04, QED 0.66
Compound (SMILES): CCCN1CCN(c2ccc3c(c2)C(N(C)C(=O)OCc2ccccc2)CCC3)CC1
InChIKey: PBFDUYRSNDQIDN-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity to human alpha 2B adrenergic receptor assessed as inhibition constant
Measurement: Ki = 3326 nM (pChEMBL 5.480000019073486)
Descriptors: MW 421.59, ALogP 4.86, HBA 4, HBD 0, PSA 36.02, QED 0.67
Compound (SMILES): COC[C@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: CHQYAWLKOUOTQO-XKBFBRDOSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 57.8 nM (pChEMBL 7.239999771118164)
Descriptors: MW 358.47, ALogP 2.77, HBA 6, HBD 2, PSA 75.61, QED 0.78
Compound (SMILES): C=CC(=O)N1CC[C@@H](N2N=C(Nc3ccc(Oc4ccccc4)cc3)c3c[nH]c4ncnc2c34)C1
InChIKey: CMFVTAHMZDUCJB-GOSISDBHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK phosphorylation at Y223 residue in goat F(ab') 2 anti-human IgM stimulated human Ramos cells by Western blotting analysis
Measurement: IC50 = 9.48 nM (pChEMBL 8.020000457763672)
Descriptors: MW 465.52, ALogP 4.13, HBA 7, HBD 2, PSA 98.74, QED 0.43
Compound (SMILES): COc1ccc(OC)c2c1sc1nnc(N)n12
InChIKey: FSNNMBVVDWKKCB-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP10 (unknown origin) expressed in Escherichia coli in presence of NAD+ by proximity enhanced assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 250.28, ALogP 1.54, HBA 7, HBD 1, PSA 74.67, QED 0.75
Compound (SMILES): O=c1cc(-c2ccc(OCCOCCNCc3ccccc3)cc2)oc2ccccc12
InChIKey: JIFJFNBTQSCGBM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Negative allosteric modulator activity at human P-gp Q1193T mutant expressed in HEK293FT cells assessed as reversal of P-gp mediated PTX resistance by measuring paclitaxel IC50 incubated for 5 days by MTS assay (Rvb = 523.6 +/- 33.7 nM)
Measurement: IC50 = 61.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 415.49, ALogP 4.65, HBA 5, HBD 1, PSA 60.7, QED 0.38
Compound (SMILES): CCCN1CCN(c2ccc3c(c2)C(N(C)C(=O)OCc2ccccc2)CCC3)CC1
InChIKey: PBFDUYRSNDQIDN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at human DOR assessed as inhibition constant
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 421.59, ALogP 4.86, HBA 4, HBD 0, PSA 36.02, QED 0.67
Compound (SMILES): COC[C@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: CHQYAWLKOUOTQO-XKBFBRDOSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 358.47, ALogP 2.77, HBA 6, HBD 2, PSA 75.61, QED 0.78
Compound (SMILES): C=CC(=O)N1CC[C@@H](N2N=C(Nc3ccc(Oc4ccccc4)cc3)c3c[nH]c4ncnc2c34)C1
InChIKey: CMFVTAHMZDUCJB-GOSISDBHSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P16885
Assay: Inhibition of PLCgamma2 phosphorylation at Y1217 residue in goat F(ab') 2 anti-human IgM stimulated human Ramos cells by Western blotting analysis
Measurement: IC50 = 11.05 nM (pChEMBL 7.960000038146973)
Descriptors: MW 465.52, ALogP 4.13, HBA 7, HBD 2, PSA 98.74, QED 0.43
Compound (SMILES): COc1ccc(OC)c2c1sc1nnc(N)n12
InChIKey: FSNNMBVVDWKKCB-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP10 (unknown origin) expressed in Escherichia coli in presence of NAD+ by proximity enhanced assay
Measurement: IC50 = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 250.28, ALogP 1.54, HBA 7, HBD 1, PSA 74.67, QED 0.75
Compound (SMILES): O=c1cc(-c2ccc(OCCOCCNCc3ccccc3)cc2)oc2ccccc12
InChIKey: JIFJFNBTQSCGBM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Negative allosteric modulator activity at human P-gp Q1193N mutant expressed in HEK293FT cells assessed as reversal of P-gp mediated PTX resistance by measuring paclitaxel IC50 incubated for 5 days by MTS assay (Rvb = 560.2 +/- 43.9 nM)
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 415.49, ALogP 4.65, HBA 5, HBD 1, PSA 60.7, QED 0.38
Compound (SMILES): CCCN1CCN(c2ccc3c(c2)C(N(C)C(=O)OCc2ccccc2)CCC3)CC1
InChIKey: PBFDUYRSNDQIDN-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to human dopamine D5 receptor assessed as inhibition constant
Measurement: Ki = 3964 nM (pChEMBL 5.400000095367432)
Descriptors: MW 421.59, ALogP 4.86, HBA 4, HBD 0, PSA 36.02, QED 0.67
Compound (SMILES): COC[C@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: CHQYAWLKOUOTQO-XKBFBRDOSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 723.2 nM (pChEMBL 6.139999866485596)
Descriptors: MW 358.47, ALogP 2.77, HBA 6, HBD 2, PSA 75.61, QED 0.78
Compound (SMILES): C=CC(=O)N1CC[C@@H](N2N=C(Nc3ccc(Oc4ccccc4)cc3)c3c[nH]c4ncnc2c34)C1
InChIKey: CMFVTAHMZDUCJB-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG (unknown origin)
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 465.52, ALogP 4.13, HBA 7, HBD 2, PSA 98.74, QED 0.43
Compound (SMILES): COc1ccc(OC)c2c1sc1nnc(N)n12
InChIKey: FSNNMBVVDWKKCB-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR21
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP11 (unknown origin) expressed in Escherichia coli in presence of NAD+ by proximity enhanced assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 250.28, ALogP 1.54, HBA 7, HBD 1, PSA 74.67, QED 0.75
Compound (SMILES): O=c1cc(-c2ccc(OCCOCCNCc3ccccc3)cc2)oc2ccccc12
InChIKey: JIFJFNBTQSCGBM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Negative allosteric modulator activity at human P-gp G1114V mutant expressed in HEK293FT cells assessed as reversal of P-gp mediated PTX resistance by measuring paclitaxel IC50 incubated for 5 days by MTS assay (Rvb = 3.4 +/- 0.5 nM)
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 415.49, ALogP 4.65, HBA 5, HBD 1, PSA 60.7, QED 0.38
Compound (SMILES): CCCN1CCN(c2ccc3c(c2)C(N(C)C(=O)OCc2ccccc2)CCC3)CC1
InChIKey: PBFDUYRSNDQIDN-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human alpha 1D adrenergic receptor assessed as inhibition constant
Measurement: Ki = 2595 nM (pChEMBL 5.590000152587891)
Descriptors: MW 421.59, ALogP 4.86, HBA 4, HBD 0, PSA 36.02, QED 0.67
Compound (SMILES): COC[C@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: CHQYAWLKOUOTQO-XKBFBRDOSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.47, ALogP 2.77, HBA 6, HBD 2, PSA 75.61, QED 0.78
Compound (SMILES): COc1ccc(OC)c2c1sc1nnc(N)n12
InChIKey: FSNNMBVVDWKKCB-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR21
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP11 (unknown origin) expressed in Escherichia coli in presence of NAD+ by proximity enhanced assay
Measurement: IC50 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 250.28, ALogP 1.54, HBA 7, HBD 1, PSA 74.67, QED 0.75
Compound (SMILES): O=c1cc(-c2ccc(OCCOCCNCc3ccccc3)cc2)oc2ccccc12
InChIKey: JIFJFNBTQSCGBM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Negative allosteric modulator activity at human P-gp G1114I mutant expressed in HEK293FT cells assessed as reversal of P-gp mediated PTX resistance by measuring paclitaxel IC50 incubated for 5 days by MTS assay (Rvb = 10.2 +/- 2.4 nM)
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 415.49, ALogP 4.65, HBA 5, HBD 1, PSA 60.7, QED 0.38
Compound (SMILES): CCCN1CCN(c2ccc3c(c2)C(N(C)C(=O)OCc2ccccc2)CCC3)CC1
InChIKey: PBFDUYRSNDQIDN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human dopamine D4 receptor assessed as inhibition constant
Measurement: Ki = 6660 nM (pChEMBL 5.179999828338623)
Descriptors: MW 421.59, ALogP 4.86, HBA 4, HBD 0, PSA 36.02, QED 0.67
Compound (SMILES): COC[C@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: CHQYAWLKOUOTQO-XKBFBRDOSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human recombinant CLK2 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 906.6 nM (pChEMBL 6.039999961853027)
Descriptors: MW 358.47, ALogP 2.77, HBA 6, HBD 2, PSA 75.61, QED 0.78
Compound (SMILES): COc1ccc(OC)c2c1sc1nnc(N)n12
InChIKey: FSNNMBVVDWKKCB-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0J9
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP12 (unknown origin) expressed in Escherichia coli in presence of NAD+ by proximity enhanced assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 250.28, ALogP 1.54, HBA 7, HBD 1, PSA 74.67, QED 0.75
Compound (SMILES): O=c1cc(-c2ccc(OCCOCCNCc3ccccc3)cc2)oc2ccccc12
InChIKey: JIFJFNBTQSCGBM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Negative allosteric modulator activity at human P-gp G1114L mutant expressed in HEK293FT cells assessed as reversal of P-gp mediated PTX resistance by measuring paclitaxel IC50 incubated for 5 days by MTS assay (Rvb = 4.5 +/- 1.1 nM)
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 415.49, ALogP 4.65, HBA 5, HBD 1, PSA 60.7, QED 0.38
Compound (SMILES): CCCN1CCN(c2ccc3c(c2)C(N(C)C(=O)OCc2ccccc2)CCC3)CC1
InChIKey: PBFDUYRSNDQIDN-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity to human alpha 2A adrenergic receptor assessed as inhibition constant
Measurement: Ki = 1031 nM (pChEMBL 5.989999771118164)
Descriptors: MW 421.59, ALogP 4.86, HBA 4, HBD 0, PSA 36.02, QED 0.67
Compound (SMILES): COC[C@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: CHQYAWLKOUOTQO-XKBFBRDOSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human recombinant CLK3 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 2518 nM (pChEMBL 5.599999904632568)
Descriptors: MW 358.47, ALogP 2.77, HBA 6, HBD 2, PSA 75.61, QED 0.78
Compound (SMILES): COc1ccc(OC)c2c1sc1nnc(N)n12
InChIKey: FSNNMBVVDWKKCB-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0J9
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP12 (unknown origin) expressed in Escherichia coli in presence of NAD+ by proximity enhanced assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 250.28, ALogP 1.54, HBA 7, HBD 1, PSA 74.67, QED 0.75
Compound (SMILES): O=c1cc(-c2ccc(OCCOCCNCc3ccccc3)cc2)oc2ccccc12
InChIKey: JIFJFNBTQSCGBM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Negative allosteric modulator activity at human P-gp I1115W mutant expressed in HEK293FT cells assessed as reversal of P-gp mediated PTX resistance by measuring paclitaxel IC50 incubated for 5 days by MTS assay (Rvb = 7.8 +/- 0.9 nM)
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 415.49, ALogP 4.65, HBA 5, HBD 1, PSA 60.7, QED 0.38
Compound (SMILES): CCCN1CCN(c2ccc3c(c2)C(N(C)C(=O)OCc2ccccc2)CCC3)CC1
InChIKey: PBFDUYRSNDQIDN-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human alpha 1B adrenergic receptor assessed as inhibition constant
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 421.59, ALogP 4.86, HBA 4, HBD 0, PSA 36.02, QED 0.67
Compound (SMILES): COC[C@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: CHQYAWLKOUOTQO-XKBFBRDOSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant DYRK2 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 2076 nM (pChEMBL 5.679999828338623)
Descriptors: MW 358.47, ALogP 2.77, HBA 6, HBD 2, PSA 75.61, QED 0.78
Compound (SMILES): COc1ccc(OC)c2c1sc1nnc(N)n12
InChIKey: FSNNMBVVDWKKCB-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP14 (unknown origin) expressed in Escherichia coli in presence of NAD+ by proximity enhanced assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 250.28, ALogP 1.54, HBA 7, HBD 1, PSA 74.67, QED 0.75
Compound (SMILES): O=c1cc(-c2ccc(OCCOCCNCc3ccccc3)cc2)oc2ccccc12
InChIKey: JIFJFNBTQSCGBM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Negative allosteric modulator activity at human P-gp I1115Y mutant expressed in HEK293FT cells assessed as reversal of P-gp mediated PTX resistance by measuring paclitaxel IC50 incubated for 5 days by MTS assay (Rvb = 6.9 +/- 1.2 nM)
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 415.49, ALogP 4.65, HBA 5, HBD 1, PSA 60.7, QED 0.38
Compound (SMILES): CCCN1CCN(c2ccc3c(c2)C(N(C)C(=O)OCc2ccccc2)CCC3)CC1
InChIKey: PBFDUYRSNDQIDN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human dopamine D3 receptor assessed as inhibition constant
Measurement: Ki = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 421.59, ALogP 4.86, HBA 4, HBD 0, PSA 36.02, QED 0.67