lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)C1CC1
InChIKey: LBHXDXHWSHXOQC-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: Reduction of amplitude effect of PER2 in human U2OS cells harboring Per2-dLuc luciferase reporter gene assessed as effects on circadian rhythms
Measurement: EC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 358.46, ALogP 2.58, HBA 4, HBD 1, PSA 62.54, QED 0.74
Compound (SMILES): CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)C1CCC1
InChIKey: PJPRYDGDPQCJSJ-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: Reduction of amplitude effect of PER2 in human U2OS cells harboring Per2-dLuc luciferase reporter gene assessed as effects on circadian rhythms
Measurement: EC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 372.49, ALogP 2.97, HBA 4, HBD 1, PSA 62.54, QED 0.72
Compound (SMILES): CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)C1CCCC1
InChIKey: XYHYPUGXAKJICQ-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: Reduction of amplitude effect of PER2 in human U2OS cells harboring Per2-dLuc luciferase reporter gene assessed as effects on circadian rhythms
Measurement: EC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 386.52, ALogP 3.36, HBA 4, HBD 1, PSA 62.54, QED 0.71
Compound (SMILES): CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)C1CCCCC1
InChIKey: IIVBNWXBONBKKG-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: Reduction of amplitude effect of PER2 in human U2OS cells harboring Per2-dLuc luciferase reporter gene assessed as effects on circadian rhythms
Measurement: EC50 = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 400.54, ALogP 3.75, HBA 4, HBD 1, PSA 62.54, QED 0.69
Compound (SMILES): CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)C1COC1
InChIKey: VNKWSHXHZVSMPN-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: Reduction of amplitude effect of PER2 in human U2OS cells harboring Per2-dLuc luciferase reporter gene assessed as effects on circadian rhythms
Measurement: EC50 = 3533 nM (pChEMBL 5.449999809265137)
Descriptors: MW 374.46, ALogP 1.82, HBA 5, HBD 1, PSA 71.77, QED 0.71
Compound (SMILES): CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)C1CCOCC1
InChIKey: MQUWNAYFFZPRHV-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: Reduction of amplitude effect of PER2 in human U2OS cells harboring Per2-dLuc luciferase reporter gene assessed as effects on circadian rhythms
Measurement: EC50 = 819 nM (pChEMBL 6.090000152587891)
Descriptors: MW 402.52, ALogP 2.6, HBA 5, HBD 1, PSA 71.77, QED 0.69
Compound (SMILES): CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)C1CC(F)(F)C1
InChIKey: WRMVQLFOIKVEIT-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 1527 nM (pChEMBL 5.820000171661377)
Descriptors: MW 408.47, ALogP 3.21, HBA 4, HBD 1, PSA 62.54, QED 0.68
Compound (SMILES): CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)C1CCC(F)(F)CC1
InChIKey: NYPXLADZHKJEIQ-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: Reduction of amplitude effect of PER2 in human U2OS cells harboring Per2-dLuc luciferase reporter gene assessed as effects on circadian rhythms
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 436.52, ALogP 3.99, HBA 4, HBD 1, PSA 62.54, QED 0.64
Compound (SMILES): COCCN(CC(O)Cn1c2ccccc2c2ccccc21)S(C)(=O)=O
InChIKey: JDHRVOUHEIHWAT-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: Reduction of amplitude effect of PER2 in human U2OS cells harboring Per2-dLuc luciferase reporter gene assessed as effects on circadian rhythms
Measurement: EC50 = 1024 nM (pChEMBL 5.989999771118164)
Descriptors: MW 376.48, ALogP 2.06, HBA 5, HBD 1, PSA 71.77, QED 0.65
Compound (SMILES): CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)c1ccccn1
InChIKey: IXSHSVQBPONJGM-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: Reduction of amplitude effect of PER2 in human U2OS cells harboring Per2-dLuc luciferase reporter gene assessed as effects on circadian rhythms
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.48, ALogP 3.02, HBA 5, HBD 1, PSA 75.43, QED 0.54
Compound (SMILES): CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)c1ccccc1F
InChIKey: FBEHMXAMJFAZAR-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: Reduction of amplitude effect of PER2 in human U2OS cells harboring Per2-dLuc luciferase reporter gene assessed as effects on circadian rhythms
Measurement: EC50 = 2549 nM (pChEMBL 5.590000152587891)
Descriptors: MW 412.49, ALogP 3.76, HBA 4, HBD 1, PSA 62.54, QED 0.52
Compound (SMILES): CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)c1cccc(F)c1
InChIKey: MXMYPBWRSRAJJW-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: Reduction of amplitude effect of PER2 in human U2OS cells harboring Per2-dLuc luciferase reporter gene assessed as effects on circadian rhythms
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 412.49, ALogP 3.76, HBA 4, HBD 1, PSA 62.54, QED 0.52
Compound (SMILES): CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)c1ccc(F)cc1
InChIKey: CSDGEIZSUNESQD-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: Reduction of amplitude effect of PER2 in human U2OS cells harboring Per2-dLuc luciferase reporter gene assessed as effects on circadian rhythms
Measurement: EC50 = 939 nM (pChEMBL 6.03000020980835)
Descriptors: MW 412.49, ALogP 3.76, HBA 4, HBD 1, PSA 62.54, QED 0.52
Compound (SMILES): CS(=O)(=O)N(Cc1ccccc1)CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: LNFVGXZYHJUBDM-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: Reduction of amplitude effect of PER2 in human U2OS cells harboring Per2-dLuc luciferase reporter gene assessed as effects on circadian rhythms
Measurement: EC50 = 818 nM (pChEMBL 6.090000152587891)
Descriptors: MW 408.52, ALogP 3.62, HBA 4, HBD 1, PSA 62.54, QED 0.51
Compound (SMILES): O=S1(=O)CCN1CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: KIJPWJIVOAHERX-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: Reduction of amplitude effect of PER2 in human U2OS cells harboring Per2-dLuc luciferase reporter gene assessed as effects on circadian rhythms
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 330.41, ALogP 1.8, HBA 4, HBD 1, PSA 62.54, QED 0.79
Compound (SMILES): O=S1(=O)CCCN1CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: KBUAONWROSSDRE-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 344.44, ALogP 2.19, HBA 4, HBD 1, PSA 62.54, QED 0.79
Compound (SMILES): O=S1(=O)CCCCN1CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: KQSYLMFIQXXHQD-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: Reduction of amplitude effect of PER2 in human U2OS cells harboring Per2-dLuc luciferase reporter gene assessed as effects on circadian rhythms
Measurement: EC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 358.46, ALogP 2.58, HBA 4, HBD 1, PSA 62.54, QED 0.78
Compound (SMILES): O=S1(=O)COCCN1CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: UVCKEMWWTQKUEA-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: Reduction of amplitude effect of PER2 in human U2OS cells harboring Per2-dLuc luciferase reporter gene assessed as effects on circadian rhythms
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 360.44, ALogP 1.77, HBA 5, HBD 1, PSA 71.77, QED 0.77
Compound (SMILES): O=S1(=O)NCCN1CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: FRCDZLULLXDCGH-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: Reduction of amplitude effect of PER2 in human U2OS cells harboring Per2-dLuc luciferase reporter gene assessed as effects on circadian rhythms
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 345.42, ALogP 1.31, HBA 4, HBD 2, PSA 74.57, QED 0.75
Compound (SMILES): CN1CCN(CC(O)Cn2c3ccccc3c3ccccc32)S1(=O)=O
InChIKey: JOBQDTWJDKUTKJ-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: Reduction of amplitude effect of PER2 in human U2OS cells harboring Per2-dLuc luciferase reporter gene assessed as effects on circadian rhythms
Measurement: EC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 359.45, ALogP 1.65, HBA 4, HBD 1, PSA 65.78, QED 0.77
Compound (SMILES): O=S1(=O)NCCCN1CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: BBBPEHQCJMODKI-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: Reduction of amplitude effect of PER2 in human U2OS cells harboring Per2-dLuc luciferase reporter gene assessed as effects on circadian rhythms
Measurement: EC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 359.45, ALogP 1.7, HBA 4, HBD 2, PSA 74.57, QED 0.74
Compound (SMILES): CN1CCCN(CC(O)Cn2c3ccccc3c3ccccc32)S1(=O)=O
InChIKey: MZZYNDIMZODFGH-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: Reduction of amplitude effect of PER2 in human U2OS cells harboring Per2-dLuc luciferase reporter gene assessed as effects on circadian rhythms
Measurement: EC50 = 726 nM (pChEMBL 6.139999866485596)
Descriptors: MW 373.48, ALogP 2.04, HBA 4, HBD 1, PSA 65.78, QED 0.76
Compound (SMILES): N#C/C(=C\c1cccnc1)c1c[nH]c2ccccc12
InChIKey: YMYYQRZCCKBFBE-MDWZMJQESA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 245.28, ALogP 3.63, HBA 2, HBD 1, PSA 52.47, QED 0.7
Compound (SMILES): N#C/C(=C\c1cccc(Cl)c1)c1c[nH]c2ccccc12
InChIKey: BOAQWFAPZRLESK-MDWZMJQESA-N
Target: Kinesin-like protein KIF20A (SINGLE PROTEIN), Homo sapiens
UniProt: O95235
Assay: Inhibition of N-terminal MKLP2 (56 to 505 residues) ATPase basal activity isolated from human hepatocellular carcinoma cells by pyruvate kinase/lactate dehydrogenase enzyme linked assay
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 278.74, ALogP 4.89, HBA 1, HBD 1, PSA 39.58, QED 0.67
Compound (SMILES): N#C/C(=C\c1ccc(F)cc1)c1c[nH]c2ccccc12
InChIKey: DVGACRHRDGVOET-UKTHLTGXSA-N
Target: Kinesin-like protein KIF20A (SINGLE PROTEIN), Homo sapiens
UniProt: O95235
Assay: Inhibition of N-terminal MKLP2 (56 to 505 residues) ATPase basal activity isolated from human hepatocellular carcinoma cells by pyruvate kinase/lactate dehydrogenase enzyme linked assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 262.29, ALogP 4.37, HBA 1, HBD 1, PSA 39.58, QED 0.68
Compound (SMILES): N#C/C(=C\c1ccc(Cl)cc1)c1c[nH]c2ccccc12
InChIKey: FSDWSQNXFORJBD-UKTHLTGXSA-N
Target: Kinesin-like protein KIF20A (SINGLE PROTEIN), Homo sapiens
UniProt: O95235
Assay: Inhibition of N-terminal MKLP2 (56 to 505 residues) ATPase basal activity isolated from human hepatocellular carcinoma cells by pyruvate kinase/lactate dehydrogenase enzyme linked assay
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 278.74, ALogP 4.89, HBA 1, HBD 1, PSA 39.58, QED 0.67
Compound (SMILES): COc1cc(/C=C(\C#N)c2c[nH]c3ccccc23)cc(OC)c1
InChIKey: QFVORKBXMVHECB-VGOFMYFVSA-N
Target: Kinesin-like protein KIF20A (SINGLE PROTEIN), Homo sapiens
UniProt: O95235
Assay: Inhibition of N-terminal MKLP2 (56 to 505 residues) ATPase basal activity isolated from human hepatocellular carcinoma cells by pyruvate kinase/lactate dehydrogenase enzyme linked assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 304.35, ALogP 4.25, HBA 3, HBD 1, PSA 58.04, QED 0.73
Compound (SMILES): N#C/C(=C\c1ccc2c(c1)OCO2)c1c[nH]c2ccccc12
InChIKey: RMAPEFMTOLQOQL-NTUHNPAUSA-N
Target: Kinesin-like protein KIF20A (SINGLE PROTEIN), Homo sapiens
UniProt: O95235
Assay: Inhibition of N-terminal MKLP2 (56 to 505 residues) ATPase basal activity isolated from human hepatocellular carcinoma cells by pyruvate kinase/lactate dehydrogenase enzyme linked assay
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 288.31, ALogP 3.96, HBA 3, HBD 1, PSA 58.04, QED 0.73
Compound (SMILES): COc1ccc2[nH]cc(/C(C#N)=C/c3cccnc3)c2c1
InChIKey: IPDGPAPXRDBDEG-NTUHNPAUSA-N
Target: Kinesin-like protein KIF20A (SINGLE PROTEIN), Homo sapiens
UniProt: O95235
Assay: Inhibition of N-terminal MKLP2 (56 to 505 residues) ATPase basal activity isolated from human hepatocellular carcinoma cells by pyruvate kinase/lactate dehydrogenase enzyme linked assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 275.31, ALogP 3.64, HBA 3, HBD 1, PSA 61.7, QED 0.74
Compound (SMILES): N#C/C(=C\c1cccnc1)c1c[nH]c2ccc(OCc3ccccc3)cc12
InChIKey: XKSALERPZXDXPJ-YBFXNURJSA-N
Target: Kinesin-like protein KIF20A (SINGLE PROTEIN), Homo sapiens
UniProt: O95235
Assay: Inhibition of microtubule-stimulated N-terminal MKLP-2 (56 to 505 residues) ATPase activity isolated from human hepatocellular carcinoma cells by pyruvate kinase/lactate dehydrogenase enzyme linked assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 351.41, ALogP 5.21, HBA 3, HBD 1, PSA 61.7, QED 0.5
Compound (SMILES): COc1ccc2c(/C(C#N)=C/c3cccnc3)c[nH]c2c1
InChIKey: CQUMKBITGRWZRV-NTUHNPAUSA-N
Target: Kinesin-like protein KIF20A (SINGLE PROTEIN), Homo sapiens
UniProt: O95235
Assay: Inhibition of N-terminal MKLP2 (56 to 505 residues) ATPase basal activity isolated from human hepatocellular carcinoma cells by pyruvate kinase/lactate dehydrogenase enzyme linked assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 275.31, ALogP 3.64, HBA 3, HBD 1, PSA 61.7, QED 0.74
Compound (SMILES): COc1cccc2[nH]cc(/C(C#N)=C/c3cccnc3)c12
InChIKey: YEKNWHPJYYLTRW-MDWZMJQESA-N
Target: Kinesin-like protein KIF20A (SINGLE PROTEIN), Homo sapiens
UniProt: O95235
Assay: Inhibition of N-terminal MKLP2 (56 to 505 residues) ATPase basal activity isolated from human hepatocellular carcinoma cells by pyruvate kinase/lactate dehydrogenase enzyme linked assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 275.31, ALogP 3.64, HBA 3, HBD 1, PSA 61.7, QED 0.74
Compound (SMILES): COc1cccc2c(/C(C#N)=C/c3cccnc3)c[nH]c12
InChIKey: NRLRSCFHUUGFDR-MDWZMJQESA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.31, ALogP 3.64, HBA 3, HBD 1, PSA 61.7, QED 0.74
Compound (SMILES): N#C/C(=C\c1cccnc1)c1c[nH]c2ncccc12
InChIKey: BYUPNMOFJSAIHN-KPKJPENVSA-N
Target: Kinesin-like protein KIF20A (SINGLE PROTEIN), Homo sapiens
UniProt: O95235
Assay: Inhibition of N-terminal MKLP2 (56 to 505 residues) ATPase basal activity isolated from human hepatocellular carcinoma cells by pyruvate kinase/lactate dehydrogenase enzyme linked assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 246.27, ALogP 3.02, HBA 3, HBD 1, PSA 65.36, QED 0.71
Compound (SMILES): COc1ccc2[nH]c(C)c(/C(C#N)=C/c3cccnc3)c2c1
InChIKey: PZCYBMUUVCANMJ-RIYZIHGNSA-N
Target: Kinesin-like protein KIF20A (SINGLE PROTEIN), Homo sapiens
UniProt: O95235
Assay: Inhibition of microtubule-stimulated N-terminal MKLP-2 (56 to 505 residues) ATPase activity isolated from human hepatocellular carcinoma cells by pyruvate kinase/lactate dehydrogenase enzyme linked assay
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 289.34, ALogP 3.94, HBA 3, HBD 1, PSA 61.7, QED 0.74
Compound (SMILES): N#C/C(=C\c1c[nH]c2ccccc12)c1cccnc1
InChIKey: IDLJFNOCKSGJES-MDWZMJQESA-N
Target: Kinesin-like protein KIF20A (SINGLE PROTEIN), Homo sapiens
UniProt: O95235
Assay: Inhibition of N-terminal MKLP2 (56 to 505 residues) ATPase basal activity isolated from human hepatocellular carcinoma cells by pyruvate kinase/lactate dehydrogenase enzyme linked assay
Measurement: IC50 = 33100 nM (pChEMBL 4.480000019073486)
Descriptors: MW 245.28, ALogP 3.63, HBA 2, HBD 1, PSA 52.47, QED 0.7
Compound (SMILES): N#CC(Cc1cccnc1)c1c[nH]c2ccccc12
InChIKey: RFTOGIFGAIFBAM-UHFFFAOYSA-N
Target: Kinesin-like protein KIF20A (SINGLE PROTEIN), Homo sapiens
UniProt: O95235
Assay: Inhibition of N-terminal MKLP2 (56 to 505 residues) ATPase basal activity isolated from human hepatocellular carcinoma cells by pyruvate kinase/lactate dehydrogenase enzyme linked assay
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 247.3, ALogP 3.41, HBA 2, HBD 1, PSA 52.47, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: BNNAKSPUSXANNM-PTPBNBOESA-N
Target: Telomeric repeat-binding factor 2-interacting protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYB0
Assay: Competitive binding to RAP1 (unknown origin) incubated for 1 hr by fluorescence polarization-based binding assay
Measurement: Ki = 39100 nM (pChEMBL 4.409999847412109)
Descriptors: MW 1462.87
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: HVEKAMNNHLEWLN-MADVRVISSA-N
Target: Telomeric repeat-binding factor 2-interacting protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYB0
Assay: Competitive binding to RAP1 (unknown origin) incubated for 1 hr by fluorescence polarization-based binding assay
Measurement: IC50 = 64400 nM (pChEMBL 4.190000057220459)
Descriptors: MW 1752.16
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: GCLFKOXZXPYQPB-FDVAGHMYSA-N
Target: Telomeric repeat-binding factor 2-interacting protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYB0
Assay: Competitive binding to RAP1 (unknown origin) incubated for 1 hr by fluorescence polarization-based binding assay
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 1812.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: YMMJMPTZFMREIO-SBWGZAQBSA-N
Target: Telomeric repeat-binding factor 2-interacting protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYB0
Assay: Competitive binding to RAP1 (unknown origin) incubated for 1 hr by fluorescence polarization-based binding assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 1782.25
Compound (SMILES): C#CC[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN=[N+]=[N-])NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: GPOPDGIAYWMXGD-ZTSQHTEUSA-N
Target: Telomeric repeat-binding factor 2-interacting protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYB0
Assay: Competitive binding to RAP1 (unknown origin) incubated for 1 hr by fluorescence polarization-based binding assay
Measurement: Ki = 50200 nM (pChEMBL 4.300000190734863)
Descriptors: MW 1802.18
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@H]1CCCCn2cc(nn2)C[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: VJTOGOYUUBCPJL-JWZQQHIBSA-N
Target: Telomeric repeat-binding factor 2-interacting protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYB0
Assay: Competitive binding to RAP1 (unknown origin) incubated for 1 hr by fluorescence polarization-based binding assay
Measurement: Ki = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 1802.18
Compound (SMILES): C#CC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN=[N+]=[N-])NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: GPOPDGIAYWMXGD-FDVAGHMYSA-N
Target: Telomeric repeat-binding factor 2-interacting protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYB0
Assay: Competitive binding to RAP1 (unknown origin) incubated for 1 hr by fluorescence polarization-based binding assay
Measurement: Ki = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 1802.18
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@H]1CCCCn2cc(nn2)C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: VJTOGOYUUBCPJL-FRABQULYSA-N
Target: Telomeric repeat-binding factor 2-interacting protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYB0
Assay: Competitive binding to RAP1 (unknown origin) incubated for 1 hr by fluorescence polarization-based binding assay
Measurement: Ki = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 1802.18
Compound (SMILES): C#CC[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN=[N+]=[N-])NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: HYPJAHRHBXTMBS-HOKACPSTSA-N
Target: Telomeric repeat-binding factor 2-interacting protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYB0
Assay: Competitive binding to RAP1 (unknown origin) incubated for 1 hr by fluorescence polarization-based binding assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 1832.27
Compound (SMILES): C#CC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN=[N+]=[N-])NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: HYPJAHRHBXTMBS-JPJPZTELSA-N
Target: Telomeric repeat-binding factor 2-interacting protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYB0
Assay: Competitive binding to RAP1 (unknown origin) incubated for 1 hr by fluorescence polarization-based binding assay
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 1832.27
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)C(CC(C)(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CCCCn2cc(nn2)C[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O)[C@@H](C)O
InChIKey: XUYVBRSEOWHDIS-KDJKOORZSA-N
Target: Telomeric repeat-binding factor 2-interacting protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYB0
Assay: Competitive binding to RAP1 (unknown origin) incubated for 1 hr by fluorescence polarization-based binding assay
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1846.3
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)C(CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CCCCn2cc(nn2)C[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O)[C@@H](C)O
InChIKey: NNDKCQVXRNTGHN-LTMRQLBCSA-N
Target: Telomeric repeat-binding factor 2-interacting protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYB0
Assay: Competitive binding to RAP1 (unknown origin) incubated for 1 hr by fluorescence polarization-based binding assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 1872.34
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CCCCn2cc(nn2)C[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O)[C@@H](C)O
InChIKey: PPXVICBEVRELDF-LTMRQLBCSA-N
Target: Telomeric repeat-binding factor 2-interacting protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYB0
Assay: Competitive binding to RAP1 (unknown origin) incubated for 1 hr by fluorescence polarization-based binding assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1866.29
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)C(Cc1ccccc1Cl)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CCCCn2cc(nn2)C[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O)[C@@H](C)O
InChIKey: IMALDMTYLCUSBN-ITINEMRRSA-N
Target: Telomeric repeat-binding factor 2-interacting protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYB0
Assay: Competitive binding to RAP1 (unknown origin) incubated for 1 hr by fluorescence polarization-based binding assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1900.73
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)C(Cc1cccc(Cl)c1)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CCCCn2cc(nn2)C[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O)[C@@H](C)O
InChIKey: XNRNNUVTXGDQMC-CHDRMEGNSA-N
Target: Telomeric repeat-binding factor 2-interacting protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYB0
Assay: Competitive binding to RAP1 (unknown origin) incubated for 1 hr by fluorescence polarization-based binding assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1900.73
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)C(Cc1ccc(Cl)cc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CCCCn2cc(nn2)C[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O)[C@@H](C)O
InChIKey: GJUFVGASZNNTCM-CHDRMEGNSA-N
Target: Telomeric repeat-binding factor 2-interacting protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYB0
Assay: Competitive binding to RAP1 (unknown origin) incubated for 1 hr by fluorescence polarization-based binding assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1900.73
Compound (SMILES): C#CC[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN=[N+]=[N-])NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: QICYFOBJYMIPJP-NDDYQKKESA-N
Target: Telomeric repeat-binding factor 2-interacting protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYB0
Assay: Competitive binding to RAP1 (unknown origin) incubated for 1 hr by fluorescence polarization-based binding assay
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 1866.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCNC(=O)CCNC(=O)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1)[C@@H](C)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: XSUIQMBJOZQCSI-UULIQFAKSA-N
Target: Telomeric repeat-binding factor 2-interacting protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYB0
Assay: Binding affinity to RAP1 (unknown origin) incubated for 1 to 2 hrs by fluorescence polarization assay
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 2213.61
Compound (SMILES): N#CCn1cnc2c(Br)c(Br)c(Br)c(Br)c21
InChIKey: XDYDJHZXFPYEQZ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human CK2alpha using RRRDDDSDDD substrate peptide by scintillation counter in presence of [32P]ATP
Measurement: Ki = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 472.76, ALogP 4.61, HBA 3, HBD 0, PSA 41.61, QED 0.45
Compound (SMILES): N#CCCn1cnc2c(Br)c(Br)c(Br)c(Br)c21
InChIKey: GETCAYLRKBUXAK-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human CK2alpha using RRRDDDSDDD substrate peptide by scintillation counter in presence of [32P]ATP
Measurement: Ki = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 486.79, ALogP 5, HBA 3, HBD 0, PSA 41.61, QED 0.44
Compound (SMILES): N#CCCCn1cnc2c(Br)c(Br)c(Br)c(Br)c21
InChIKey: UPFAXCNCYAXIHZ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human CK2alpha using RRRDDDSDDD substrate peptide by scintillation counter in presence of [32P]ATP
Measurement: Ki = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 500.81, ALogP 5.39, HBA 3, HBD 0, PSA 41.61, QED 0.32
Compound (SMILES): N#CCCCCn1cnc2c(Br)c(Br)c(Br)c(Br)c21
InChIKey: AWFBKKHNWFZHRY-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human CK2alpha using RRRDDDSDDD substrate peptide by scintillation counter in presence of [32P]ATP
Measurement: Ki = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 514.84, ALogP 5.78, HBA 3, HBD 0, PSA 41.61, QED 0.29
Compound (SMILES): Cc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIKey: AVAIXFPYWYLLRM-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human CK2alpha using RRRDDDSDDD substrate peptide by scintillation counter in presence of [32P]ATP
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 447.75, ALogP 4.92, HBA 1, HBD 1, PSA 28.68, QED 0.45
Compound (SMILES): Cc1nc2c(Br)c(Br)c(Br)c(Br)c2n1CC#N
InChIKey: MANNYFUXKFZWTH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human CK2alpha using RRRDDDSDDD substrate peptide by scintillation counter in presence of [32P]ATP
Measurement: Ki = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 486.79, ALogP 4.92, HBA 3, HBD 0, PSA 41.61, QED 0.42
Compound (SMILES): Cc1nc2c(Br)c(Br)c(Br)c(Br)c2n1CCC#N
InChIKey: RKSIYIFBACVYDR-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human CK2alpha using RRRDDDSDDD substrate peptide by scintillation counter in presence of [32P]ATP
Measurement: Ki = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 500.81, ALogP 5.31, HBA 3, HBD 0, PSA 41.61, QED 0.41
Compound (SMILES): Cc1nc2c(Br)c(Br)c(Br)c(Br)c2n1CCCC#N
InChIKey: MFPCWBQJMPRQCK-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human CK2alpha using RRRDDDSDDD substrate peptide by scintillation counter in presence of [32P]ATP
Measurement: Ki = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 514.84, ALogP 5.7, HBA 3, HBD 0, PSA 41.61, QED 0.3
Compound (SMILES): Cc1nc2c(Br)c(Br)c(Br)c(Br)c2n1CCCCC#N
InChIKey: SYWHPWKGFLJTJF-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human CK2alpha using RRRDDDSDDD substrate peptide by scintillation counter in presence of [32P]ATP
Measurement: Ki = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 528.87, ALogP 6.09, HBA 3, HBD 0, PSA 41.61, QED 0.27
Compound (SMILES): C[C@]12CCC(c3nnn[nH]3)=CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: HVXDOJKJRIHIDP-UKSSEWCLSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of human 5alpha-2 reductase expressed in HEK293 cells assessed as suppression of conversion of [3]androstenedione incubated for 30 mins by radioactivity-based HPLC analysis
Measurement: IC50 = 83.8 nM (pChEMBL 7.079999923706055)
Descriptors: MW 338.45, ALogP 3.72, HBA 4, HBD 1, PSA 71.53, QED 0.85
Compound (SMILES): CC(=O)C1CC[C@H]2[C@@H]3CC=C4C=C(c5nnn[nH]5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: CBSJGFZRZULEDU-VXTLHUCTSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of human 5alpha-2 reductase expressed in HEK293 cells assessed as suppression of conversion of [3]androstenedione incubated for 30 mins by radioactivity-based HPLC analysis
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 366.51, ALogP 4.36, HBA 4, HBD 1, PSA 71.53, QED 0.84
Compound (SMILES): C[C@]12CCC(c3nnn[nH]3)=CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)NC(=O)CC[C@@H]12
InChIKey: WRAXYRCDSVZVRY-MWTROVGWSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of human 5alpha-2 reductase expressed in HEK293 cells assessed as suppression of conversion of [3]androstenedione incubated for 30 mins by radioactivity-based HPLC analysis
Measurement: IC50 = 220.1 nM (pChEMBL 6.659999847412109)
Descriptors: MW 353.47, ALogP 3.02, HBA 4, HBD 2, PSA 83.56, QED 0.81
Compound (SMILES): CN1C(=O)CC[C@H]2[C@@H]3CC=C4C=C(c5nnn[nH]5)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: VSQWRSWTFXPDHE-OZMCLOMFSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of human 5alpha-2 reductase expressed in HEK293 cells assessed as suppression of conversion of [3]androstenedione incubated for 30 mins by radioactivity-based HPLC analysis
Measurement: IC50 = 273.8 nM (pChEMBL 6.559999942779541)
Descriptors: MW 367.5, ALogP 3.37, HBA 4, HBD 1, PSA 74.77, QED 0.83
Compound (SMILES): C=CCN1C(=O)CC[C@H]2[C@@H]3CC=C4C=C(c5nnn[nH]5)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: ORLWAHUCGZECGD-LEYYSGQMSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of human 5alpha-2 reductase expressed in HEK293 cells assessed as suppression of conversion of [3]androstenedione incubated for 30 mins by radioactivity-based HPLC analysis
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 393.54, ALogP 3.92, HBA 4, HBD 1, PSA 74.77, QED 0.79
Compound (SMILES): N#Cc1cccnc1N1CCN(c2cc(Oc3cccc4cccnc34)ncn2)CC1
InChIKey: CSJBXADTPZCWQJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 409.45, ALogP 3.41, HBA 8, HBD 0, PSA 91.06, QED 0.51
Compound (SMILES): Cc1ccc(CC(=O)Nc2nc(-c3ccccc3)cs2)cc1
InChIKey: CYNMKTXRLZFULL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Ellman's method
Measurement: IC50 = 6180 nM (pChEMBL 5.210000038146973)
Descriptors: MW 308.41, ALogP 4.3, HBA 3, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): Cc1ccccc1CC(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: KNTYBUPIWZCWRI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Ellman's method
Measurement: IC50 = 7710 nM (pChEMBL 5.110000133514404)
Descriptors: MW 308.41, ALogP 4.3, HBA 3, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): COc1ccc(CC(=O)Nc2nc(-c3ccccc3)cs2)cc1
InChIKey: BMLIGCJBOMKOQC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Ellman's method
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 324.41, ALogP 4, HBA 4, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): COc1ccccc1CC(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: PBUBWARIYDQRIJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Ellman's method
Measurement: IC50 = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 324.41, ALogP 4, HBA 4, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1nc(-c2ccccc2)cs1
InChIKey: AQVMBEZOKNNFOC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Ellman's method
Measurement: IC50 = 8210 nM (pChEMBL 5.090000152587891)
Descriptors: MW 339.38, ALogP 3.9, HBA 5, HBD 1, PSA 85.13, QED 0.56
Compound (SMILES): O=C(Cc1ccccc1[N+](=O)[O-])Nc1nc(-c2ccccc2)cs1
InChIKey: WJSNREMUFAPQTD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Ellman's method
Measurement: IC50 = 8250 nM (pChEMBL 5.079999923706055)
Descriptors: MW 339.38, ALogP 3.9, HBA 5, HBD 1, PSA 85.13, QED 0.56
Compound (SMILES): O=C(Cc1ccccc1Cl)Nc1nc(-c2ccccc2)cs1
InChIKey: FXOWNBBUJMTEQY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Ellman's method
Measurement: IC50 = 23120 nM (pChEMBL 4.639999866485596)
Descriptors: MW 328.82, ALogP 4.64, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): C=C(CO)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: YPARBNOHWNZPNK-KTYMJOEPSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as substrate measured every 1 min for 20 mins by spectrophotometric assay
Measurement: IC50 = 63500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 502.69, ALogP 4.21, HBA 5, HBD 4, PSA 115.06, QED 0.34
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: CQNVTPGCHBLFJA-UMQPZAPUSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as substrate measured every 1 min for 20 mins by spectrophotometric assay
Measurement: IC50 = 25810 nM (pChEMBL 4.590000152587891)
Descriptors: MW 470.69, ALogP 6.27, HBA 3, HBD 2, PSA 74.6, QED 0.38
Compound (SMILES): C[C@]12CC[C@@H](O)[C@@](C)(C(=O)O)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@H]3[C@H]([C@](C)(O)CO)CC[C@]3(C(=O)O)CC[C@]21C
InChIKey: BZWHFNLTLINNDM-FSXAJUBBSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as substrate measured every 1 min for 20 mins by spectrophotometric assay
Measurement: IC50 = 8610 nM (pChEMBL 5.070000171661377)
Descriptors: MW 520.71, ALogP 4.32, HBA 5, HBD 5, PSA 135.29, QED 0.37
Compound (SMILES): CC1=CC[C@@H](C(C)(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1
InChIKey: NZNWCYFBFHHMLM-LACSLYJWSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as substrate measured every 1 min for 20 mins by spectrophotometric assay
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 316.39, ALogP 0.33, HBA 6, HBD 4, PSA 99.38, QED 0.56
Compound (SMILES): NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O
InChIKey: PGBHMTALBVVCIT-UFTIIHCESA-N
Target: Protein Rev (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04618
Assay: Inhibition of [3H]Rev response element binding to HIV1 biotinylated-Rev protein expressed in Escherichia coli after 15 mins by scintillation proximity assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 614.65, ALogP -8.9, HBA 19, HBD 13, PSA 353.11, QED 0.11
Compound (SMILES): CC(C)Cc1ccc(-c2nc(-c3ccc([C@@H](C)N[C@H]4C[C@@H](C(=O)O)C4)cc3)no2)cc1
InChIKey: JRZJZOSWCNBQFS-HVETUWLQSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in EDG3-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.53, ALogP 5.12, HBA 5, HBD 2, PSA 88.25, QED 0.53
Compound (SMILES): CC(C)Oc1ccc(-c2nnc(-c3cc(F)c(OC[C@H](N)CO)cc3Cl)s2)cc1Cl
InChIKey: CRNGYYYGPGRTAC-GFCCVEGCSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in EDG3-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.37, ALogP 4.8, HBA 7, HBD 2, PSA 90.49, QED 0.49
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cc(F)c(OC[C@H](N)CO)cc3Cl)no2)cc1Cl
InChIKey: YWQONZOZFPZPTR-GFCCVEGCSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in EDG3-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.3, ALogP 4.34, HBA 7, HBD 2, PSA 103.63, QED 0.52
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cc(F)c(OC[C@H](N)CO)cc3Cl)no2)cc1C#N
InChIKey: GMVWSYAXUAALED-CQSZACIVSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin recruitment assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 446.87, ALogP 3.55, HBA 8, HBD 2, PSA 127.42, QED 0.54
Compound (SMILES): CC(C)Oc1ncc(-c2nnc(-c3cc(F)c(OC[C@H](N)CO)cc3Cl)s2)cc1Cl
InChIKey: XOSPOLJJWGBMHU-LLVKDONJSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin recruitment assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 473.36, ALogP 4.2, HBA 8, HBD 2, PSA 103.38, QED 0.51
Compound (SMILES): CC(C)Oc1ncc(-c2nc(-c3cc(F)c(OC[C@H](N)CO)cc3Cl)no2)cc1Cl
InChIKey: VGYQUHSWPBIKFJ-LLVKDONJSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin recruitment assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 457.29, ALogP 3.73, HBA 8, HBD 2, PSA 116.52, QED 0.53
Compound (SMILES): CCOc1ncc(-c2nnc(-c3cc(F)c(OC[C@H](N)CO)cc3Cl)s2)cc1Cl
InChIKey: DAOSHTYZAWNLFE-SNVBAGLBSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin recruitment assay
Measurement: EC50 = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 459.33, ALogP 3.81, HBA 8, HBD 2, PSA 103.38, QED 0.53
Compound (SMILES): CCOc1ncc(-c2nc(-c3cc(F)c(OC[C@H](N)CO)cc3Cl)no2)cc1Cl
InChIKey: NKKFYBSWGXNTAK-SNVBAGLBSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin recruitment assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 443.26, ALogP 3.34, HBA 8, HBD 2, PSA 116.52, QED 0.54
Compound (SMILES): Cc1nc(-c2nnc(-c3cc(F)c(OC[C@H](N)CO)cc3Cl)s2)ccc1OC(C)C
InChIKey: VSZWZBBMPUUEED-GFCCVEGCSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin recruitment assay
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 452.94, ALogP 3.85, HBA 8, HBD 2, PSA 103.38, QED 0.53
Compound (SMILES): Cc1nc(-c2nc(-c3cc(F)c(OC[C@H](N)CO)cc3Cl)no2)ccc1OC(C)C
InChIKey: LODKFRSVYBHSRD-GFCCVEGCSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin recruitment assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 436.87, ALogP 3.39, HBA 8, HBD 2, PSA 116.52, QED 0.55
Compound (SMILES): CC(C)Oc1ncc(-c2nnc(-c3cc(F)c(OC[C@H](N)CO)cc3Cl)s2)cc1C#N
InChIKey: CVLFGPKKERVLBO-CYBMUJFWSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin recruitment assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 463.92, ALogP 3.42, HBA 9, HBD 2, PSA 127.17, QED 0.52
Compound (SMILES): CC(C)Oc1ncc(-c2nc(-c3cc(F)c(OC[C@H](N)CO)cc3Cl)no2)cc1C#N
InChIKey: RKYAMWUBLAJPCN-CYBMUJFWSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin recruitment assay
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 447.85, ALogP 2.95, HBA 9, HBD 2, PSA 140.31, QED 0.53