lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1
InChIKey: UJIAQDJKSXQLIT-UHFFFAOYSA-N
Target: EKC/KEOPS complex subunit TP53RK (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S44
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.35, ALogP 2.33, HBA 8, HBD 4, PSA 144.06, QED 0.43
Compound (SMILES): Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1
InChIKey: UJIAQDJKSXQLIT-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.35, ALogP 2.33, HBA 8, HBD 4, PSA 144.06, QED 0.43
Compound (SMILES): Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1
InChIKey: UJIAQDJKSXQLIT-UHFFFAOYSA-N
Target: Elongation factor Tu, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49411
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.35, ALogP 2.33, HBA 8, HBD 4, PSA 144.06, QED 0.43
Compound (SMILES): Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1
InChIKey: UJIAQDJKSXQLIT-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.35, ALogP 2.33, HBA 8, HBD 4, PSA 144.06, QED 0.43
Compound (SMILES): Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1
InChIKey: UJIAQDJKSXQLIT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.35, ALogP 2.33, HBA 8, HBD 4, PSA 144.06, QED 0.43
Compound (SMILES): Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1
InChIKey: UJIAQDJKSXQLIT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PHR2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.35, ALogP 2.33, HBA 8, HBD 4, PSA 144.06, QED 0.43
Compound (SMILES): Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1
InChIKey: UJIAQDJKSXQLIT-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.35, ALogP 2.33, HBA 8, HBD 4, PSA 144.06, QED 0.43
Compound (SMILES): Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1
InChIKey: UJIAQDJKSXQLIT-UHFFFAOYSA-N
Target: Tyrosine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P54577
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.35, ALogP 2.33, HBA 8, HBD 4, PSA 144.06, QED 0.43
Compound (SMILES): Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1
InChIKey: UJIAQDJKSXQLIT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.35, ALogP 2.33, HBA 8, HBD 4, PSA 144.06, QED 0.43
Compound (SMILES): Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1
InChIKey: UJIAQDJKSXQLIT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.35, ALogP 2.33, HBA 8, HBD 4, PSA 144.06, QED 0.43
Compound (SMILES): COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1
InChIKey: SNHCRNMVYDHVDT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells preincubated for 60 mins followed by EGF stimulation and measured after 10 mins by ELISA
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 279.34, ALogP 3.71, HBA 4, HBD 0, PSA 38.25, QED 0.73
Compound (SMILES): O=c1c(Cc2ccc(-c3ccccc3)cc2)c(Cc2ccc(O)cc2)oc2ccc(O)cc12
InChIKey: CUMJVSVAGJNSJD-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human cloned LMW-PTP isoform 1 expressed in Escherichia coli TB1
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 434.49, ALogP 6.05, HBA 4, HBD 2, PSA 70.67, QED 0.35
Compound (SMILES): O=c1c(Cc2ccc(-c3ccc(O)cc3)cc2)c(-c2ccc(O)cc2)oc2cc(O)ccc12
InChIKey: NYWHWFKJNUWYNP-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human cloned LMW-PTP isoform 1 expressed in Escherichia coli TB1
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 436.46, ALogP 5.83, HBA 5, HBD 3, PSA 90.9, QED 0.33
Compound (SMILES): O=C(O)c1cccc(-c2ccc(Cc3c(-c4ccc(O)cc4)oc4cc(O)ccc4c3=O)cc2)c1
InChIKey: FTADOYUTBLFORS-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human cloned LMW-PTP isoform 1 expressed in Escherichia coli TB1
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 464.47, ALogP 5.83, HBA 5, HBD 3, PSA 107.97, QED 0.3
Compound (SMILES): O=c1c(Cc2ccc(-c3ccc(O)c(O)c3)cc2)c(-c2ccc(O)cc2)oc2cc(O)ccc12
InChIKey: RPVCRYUGYBZLQH-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human cloned LMW-PTP isoform 1 expressed in Escherichia coli TB1
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 452.46, ALogP 5.54, HBA 6, HBD 4, PSA 111.13, QED 0.27
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCC(F)=C(F)F
InChIKey: KECFNHULKQPLHJ-NSHDSACASA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 432.42, ALogP 2.48, HBA 5, HBD 0, PSA 83.99, QED 0.62
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(F)cc1
InChIKey: NVEIBIBNNZZXLH-INIZCTEOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 432.47, ALogP 2.35, HBA 5, HBD 0, PSA 83.99, QED 0.65
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(C(F)(F)F)cc1
InChIKey: YGIPKOMPEBEYJK-INIZCTEOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 482.48, ALogP 3.23, HBA 5, HBD 0, PSA 83.99, QED 0.59
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: QIZVTMONNDOOLR-INIZCTEOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 550.48, ALogP 4.25, HBA 5, HBD 0, PSA 83.99, QED 0.4
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)C(C4(CCCC(C)(C)O)CC4)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: WFPGMTGDYDCQLS-LMQQRSCXSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Activation of VDR in human THP1 cells assessed as increase in 25-hydroxyvitamin D-24-hydroxylase mRNA expression by RT-PCR
Measurement: EC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 426.64, ALogP 5.77, HBA 3, HBD 3, PSA 60.69, QED 0.47
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)N1CCc2nc(-c3ccc(F)cc3)sc2C1.O=C(O)C(F)(F)F
InChIKey: SDVRCAUGRBMIJI-QJHJCNPRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 441.53, ALogP 2.46, HBA 6, HBD 1, PSA 103.32, QED 0.77
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)N1CCc2ccsc2C1.O=C(O)C(F)(F)F
InChIKey: KGMKGWNPSZGEKB-IODNYQNNSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 346.46, ALogP 1.25, HBA 5, HBD 1, PSA 90.43, QED 0.89
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)N1CCn2cnnc2C1.O=C(O)C(F)(F)F
InChIKey: FLTMHOHXGWWOGL-FXMYHANSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 331.38, ALogP -0.76, HBA 7, HBD 1, PSA 121.14, QED 0.77
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)N1CCn2c(nnc2C(F)(F)F)C1.O=C(O)C(F)(F)F
InChIKey: ALWYORBLZLQCCJ-ACMTZBLWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 399.38, ALogP 0.26, HBA 7, HBD 1, PSA 121.14, QED 0.78
Compound (SMILES): CCOC(=O)c1sc(Nc2nc(N3CCN(C)CC3)cc(N3CCN(CCN(C)C)CC3)n2)nc1C
InChIKey: INTLSFATTZEYKD-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.7, ALogP 1.6, HBA 12, HBD 1, PSA 93.2, QED 0.49
Compound (SMILES): CCOC(=O)c1sc(Nc2nc(N3CCC(N(C)C)CC3)cc(N3CCN(C)CC3)n2)nc1C
InChIKey: HYBVREGIQZCBBE-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.66, ALogP 2.44, HBA 11, HBD 1, PSA 89.96, QED 0.59
Compound (SMILES): CCOC(=O)c1sc(Nc2nc(N3CCOCC3)cc(N3CCC(N(C)C)CC3)n2)nc1C
InChIKey: SZYJACUTVVLZRV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.62, ALogP 2.53, HBA 11, HBD 1, PSA 95.95, QED 0.6
Compound (SMILES): CCOC(=O)c1sc(Nc2nc(N3CCC(N(C)C)CC3)cc(N3CCNC(C(N)=O)C3)n2)nc1C
InChIKey: KNESPDCWRWRWAG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 517.66, ALogP 0.96, HBA 12, HBD 3, PSA 141.84, QED 0.43
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1ccc(Br)cc1
InChIKey: XYFRNMVFUDZAFV-GHXDPTCOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 226.12, ALogP 2.51, HBA 1, HBD 1, PSA 26.02, QED 0.82
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]2CN)cc1.Cl
InChIKey: QTQXSVYMFOYPGS-NDXYWBNTSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 1929 nM (pChEMBL 5.710000038146973)
Descriptors: MW 161.25, ALogP 2.06, HBA 1, HBD 1, PSA 26.02, QED 0.71
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1ccc(C(F)(F)F)cc1
InChIKey: VHRFQQYFGAYIIO-GHXDPTCOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 779 nM (pChEMBL 6.110000133514404)
Descriptors: MW 215.22, ALogP 2.77, HBA 1, HBD 1, PSA 26.02, QED 0.81
Compound (SMILES): COc1ccc([C@H]2C[C@@H]2CN)cc1.Cl
InChIKey: ZSNAZMIAJFDLBX-FOKYBFFNSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 902 nM (pChEMBL 6.039999961853027)
Descriptors: MW 177.25, ALogP 1.76, HBA 2, HBD 1, PSA 35.25, QED 0.76
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1cccc(F)c1F
InChIKey: CYQYAFBTNDIJDT-HNJRQZNRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 183.2, ALogP 2.03, HBA 1, HBD 1, PSA 26.02, QED 0.75
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1ccc(F)cc1F
InChIKey: XGBZQNZNWZVGKB-VNUWRVCDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 183.2, ALogP 2.03, HBA 1, HBD 1, PSA 26.02, QED 0.75
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1c(F)cccc1F
InChIKey: ZUNMYZYZEKBQRE-HHQFNNIRSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 183.2, ALogP 2.03, HBA 1, HBD 1, PSA 26.02, QED 0.75
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1ccc(F)c(F)c1
InChIKey: ICBFTJLBUFYPEF-SCLLHFNJSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 183.2, ALogP 2.03, HBA 1, HBD 1, PSA 26.02, QED 0.75
Compound (SMILES): O=c1c(Cc2ccc(-c3ccc(O)c(O)c3)cc2)c(-c2ccc(O)cc2)oc2ccccc12
InChIKey: YMGDLFHMXJVBJO-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human cloned LMW-PTP isoform 1 expressed in Escherichia coli TB1
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 436.46, ALogP 5.83, HBA 5, HBD 3, PSA 90.9, QED 0.31
Compound (SMILES): O=C(O)c1ccc(-c2ccc(Cc3c(-c4ccc(O)cc4)oc4cc(O)ccc4c3=O)cc2)cc1O
InChIKey: ZWDGDNDJFJXZIW-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human cloned LMW-PTP isoform 1 expressed in Escherichia coli TB1
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 480.47, ALogP 5.53, HBA 6, HBD 4, PSA 128.2, QED 0.26
Compound (SMILES): O=C(O)c1ccc(-c2ccc(Cc3c(-c4ccc(O)cc4)oc4ccccc4c3=O)cc2)cc1O
InChIKey: RLZLKCASKCHDTQ-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human cloned LMW-PTP isoform 1 expressed in Escherichia coli TB1
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 464.47, ALogP 5.83, HBA 5, HBD 3, PSA 107.97, QED 0.3
Compound (SMILES): CCCN1CC(F)(F)c2cc(S(=O)(=O)N3CCC[C@H]3COC)ccc21
InChIKey: KCHNTZFCEGVIAE-ZDUSSCGKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.45, ALogP 2.81, HBA 4, HBD 0, PSA 49.85, QED 0.77
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(F)(F)CN2CCCF
InChIKey: KLLCNDRQWIVTAV-ZDUSSCGKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3
Measurement: IC50 = 6080 nM (pChEMBL 5.21999979019165)
Descriptors: MW 392.44, ALogP 2.76, HBA 4, HBD 0, PSA 49.85, QED 0.72
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCOCCCO
InChIKey: IWHDVMRBFYDDAU-HNNXBMFYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3
Measurement: IC50 = 60900 nM (pChEMBL 4.210000038146973)
Descriptors: MW 440.52, ALogP 0.8, HBA 7, HBD 1, PSA 113.45, QED 0.4
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCOCCCOCCF
InChIKey: KZWLTMGYYYAWSP-KRWDZBQOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3
Measurement: IC50 = 9430 nM (pChEMBL 5.03000020980835)
Descriptors: MW 486.56, ALogP 1.8, HBA 7, HBD 0, PSA 102.45, QED 0.29
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)C(C4(CCC(=O)C(C)(C)O)CC4)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: JKRFMOIIMQLASH-RFTHJHCXSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Activation of VDR in human THP1 cells assessed as increase in 25-hydroxyvitamin D-24-hydroxylase mRNA expression by RT-PCR
Measurement: EC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 440.62, ALogP 4.95, HBA 4, HBD 3, PSA 77.76, QED 0.51
Compound (SMILES): Cc1nc2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(c2ncccn2)CC1
InChIKey: DTXCHAZBXSLREA-KUMHGWDASA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from CCR5 expressed in CHO cell membrane
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 506.7, ALogP 5.93, HBA 6, HBD 0, PSA 50.08, QED 0.32
Compound (SMILES): Cc1nc2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(c2nnn[nH]2)CC1
InChIKey: JQOORFUSHXGUAK-LNWKWYTESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from CCR5 expressed in CHO cell membrane
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 496.66, ALogP 4.65, HBA 7, HBD 1, PSA 78.76, QED 0.42
Compound (SMILES): COc1cc2ncn(-c3cc(O[C@@H](C)c4ccccc4Cl)c(C(N)=O)s3)c2cc1OC
InChIKey: UHCHLTQBLNUYRT-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 kinase domain expressed in baculovirus-infected Trichoplusia ni cells by scintillation proximity assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 457.94, ALogP 5, HBA 7, HBD 1, PSA 88.6, QED 0.42
Compound (SMILES): COc1ccc(CN2CCN(Cc3ccccc3)[C@@H](CO)C2)cc1
InChIKey: RHUXOEGREIFOAV-LJQANCHMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 326.44, ALogP 2.37, HBA 4, HBD 1, PSA 35.94, QED 0.88
Compound (SMILES): CN1CCN(c2ncnc3ccc(Cl)cc23)CC1
InChIKey: IIGDHOUWRVIBBY-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of Huntingtin protein aggregation by cell based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.74, ALogP 2.04, HBA 4, HBD 0, PSA 32.26, QED 0.79
Compound (SMILES): CN1CCN(c2ncnc3ccc(F)cc23)CC1
InChIKey: UFWSSDFSCUHORB-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of Huntingtin protein aggregation by cell based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 246.29, ALogP 1.52, HBA 4, HBD 0, PSA 32.26, QED 0.76
Compound (SMILES): CN1CCN(c2ncnc3ccccc23)CC1
InChIKey: RDYFSMILBPHDCN-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in HEK cell membranes
Measurement: Ki = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 228.3, ALogP 1.38, HBA 4, HBD 0, PSA 32.26, QED 0.74
Compound (SMILES): Brc1ccc2ncnc(N3CCNCC3)c2c1
InChIKey: YKLUQABTYJZQOJ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of Huntingtin protein aggregation by cell based assay
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 293.17, ALogP 1.8, HBA 4, HBD 1, PSA 41.05, QED 0.87
Compound (SMILES): Clc1ccc2ncnc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2c1
InChIKey: GXBSCRQTCWBYRA-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of Huntingtin protein aggregation by cell based assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 382.85, ALogP 3.33, HBA 6, HBD 0, PSA 50.72, QED 0.69
Compound (SMILES): CC(=O)N1CCN(Cc2cccc(-c3cccc(CNC(=O)c4ccc5c(c4)OCO5)c3)c2)CC1
InChIKey: WSDGMDUTHWKDMT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 471.56, ALogP 3.68, HBA 5, HBD 1, PSA 71.11, QED 0.59
Compound (SMILES): CC1CN(Cc2cccc(-c3cccc(CNC(=O)c4ccc5c(c4)OCO5)c3)c2)CCN1
InChIKey: WSSGFZYQWZJJNG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 443.55, ALogP 3.81, HBA 5, HBD 2, PSA 62.83, QED 0.61
Compound (SMILES): C[C@H]1CN(Cc2cccc(-c3cccc(CNC(=O)c4ccc5c(c4)OCO5)c3)c2)CCN1
InChIKey: WSSGFZYQWZJJNG-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 443.55, ALogP 3.81, HBA 5, HBD 2, PSA 62.83, QED 0.61
Compound (SMILES): C[C@@H]1CN(Cc2cccc(-c3cccc(CNC(=O)c4ccc5c(c4)OCO5)c3)c2)CCN1
InChIKey: WSSGFZYQWZJJNG-LJQANCHMSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 443.55, ALogP 3.81, HBA 5, HBD 2, PSA 62.83, QED 0.61
Compound (SMILES): COc1ccc(-c2nc3ccc(NCc4cccc(OC(F)(F)F)c4)nc3n(CCNC(C)=O)c2=O)cc1
InChIKey: QXNOTUKNWZNQSX-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of Delta-9-desaturase in human HepG2 cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 527.5, ALogP 4.11, HBA 8, HBD 2, PSA 107.37, QED 0.34
Compound (SMILES): COc1ccc(-c2nc3ccc(NCc4ccc(C(F)(F)F)cc4)nc3n(CCNC(C)=O)c2=O)cc1
InChIKey: ZEJRGJKYGUNDPO-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of Delta-9-desaturase in human HepG2 cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 511.5, ALogP 4.23, HBA 7, HBD 2, PSA 98.14, QED 0.37
Compound (SMILES): COc1ccc(-c2nc3ccc(NCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)nc3n(CCNC(C)=O)c2=O)cc1
InChIKey: AADDTKRBTBKAOH-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of Delta-9-desaturase in human HepG2 cells
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 579.5, ALogP 5.25, HBA 7, HBD 2, PSA 98.14, QED 0.28
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(CCCC(=O)O)CC2)c1
InChIKey: LJTPXVRRDJMQQT-DEOSSOPVSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 586.72, ALogP 1.64, HBA 7, HBD 6, PSA 208.77, QED 0.14
Compound (SMILES): COC(=O)CCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(NC(=O)CCN)c2)CC1
InChIKey: FHNQZDABTSHEEZ-VWLOTQADSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 600.74, ALogP 1.73, HBA 8, HBD 5, PSA 197.77, QED 0.12
Compound (SMILES): CNC(=O)CCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(NC(=O)CCN)c2)CC1
InChIKey: HWNRARJHWWELBD-VWLOTQADSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 599.76, ALogP 1.3, HBA 7, HBD 6, PSA 200.57, QED 0.14
Compound (SMILES): Cc1nc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)cn1C
InChIKey: XAMFWKCBBGLQSI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-(D-Trp6)-GnRH from rat GnRH receptor
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 442.61, ALogP 4.89, HBA 5, HBD 1, PSA 52.98, QED 0.49
Compound (SMILES): CCc1nc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)cn1C
InChIKey: XGVPZCSOSMHYMV-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-(D-Trp6)-GnRH from rat GnRH receptor
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 456.64, ALogP 5.15, HBA 5, HBD 1, PSA 52.98, QED 0.45
Compound (SMILES): CCCCc1nc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)cn1C
InChIKey: MRHGJGGFRGCDPE-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-(D-Trp6)-GnRH from rat GnRH receptor
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 484.69, ALogP 5.93, HBA 5, HBD 1, PSA 52.98, QED 0.35
Compound (SMILES): CCn1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)nc1C
InChIKey: UMOZMQNTVMNEMK-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-(D-Trp6)-GnRH from rat GnRH receptor
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 456.64, ALogP 5.37, HBA 5, HBD 1, PSA 52.98, QED 0.44
Compound (SMILES): CCCCCN1C=Nc2cccc3nc4c(c1c23)Cn1c-4cc2c(c1=O)COC(=O)[C@]2(O)CC
InChIKey: NPAAFPODGAKMTC-SANMLTNESA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human topoisomerase 1
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 458.52, ALogP 3.75, HBA 8, HBD 1, PSA 97.02, QED 0.36
Compound (SMILES): Cc1cc(=O)n(C)c2c1C(=O)C=CC2=O
InChIKey: PWQQNOLPFIDYHD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase after 30 mins by fluorescence assay
Measurement: IC50 > 98400 nM (pChEMBL 4.006999969482422)
Descriptors: MW 203.2, ALogP 0.63, HBA 4, HBD 0, PSA 56.14, QED 0.62
Compound (SMILES): CNc1nc2sc(NCc3ccccc3)nc2c2c1ncn2C
InChIKey: XFIVFKDLJZTDDV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2-mediated phosphorylation of GST-IkappaBalpha fusion protein afterr 60 mins by fluorescence polarization assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 324.41, ALogP 3.23, HBA 7, HBD 2, PSA 67.66, QED 0.6
Compound (SMILES): CNc1nc2sc(SC)nc2c2c1ncn2C
InChIKey: YFOQLWYTRVQHIZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1-mediated phosphorylation of GST-IkappaBalpha fusion protein afterr 60 mins by fluorescence polarization assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 265.37, ALogP 2.34, HBA 7, HBD 1, PSA 55.63, QED 0.72
Compound (SMILES): CNc1nc2sc(S(C)(=O)=O)nc2c2c1ncn2C
InChIKey: CUFUQFXOHLGNNW-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1-mediated phosphorylation of GST-IkappaBalpha fusion protein afterr 60 mins by fluorescence polarization assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 297.37, ALogP 1.02, HBA 8, HBD 1, PSA 89.77, QED 0.76
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)NC(=O)c1ccc(Cl)cc1
InChIKey: WGIUKIIJJIOZCA-AWEZNQCLSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of human PLD1 in Calu1 cells
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 447.37, ALogP 4.09, HBA 4, HBD 2, PSA 70.13, QED 0.62
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)NC(=O)[C@@H]1C[C@H]1c1ccccc1
InChIKey: JPNXEMBKUUKKCS-ORYQWCPZSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of human PLD1 in Calu1 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 452.99, ALogP 3.93, HBA 4, HBD 2, PSA 70.13, QED 0.59
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)NC(=O)c1ccc(F)c(F)c1
InChIKey: GMZVJMYMLXBFRA-ZDUSSCGKSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of human PLD1 in Calu1 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 448.9, ALogP 3.72, HBA 4, HBD 2, PSA 70.13, QED 0.62
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Br)ccc32)CC1)NC(=O)c1ccc(F)c(F)c1
InChIKey: HBVVABXIVRGPET-ZDUSSCGKSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of human PLD1 in Calu1 cells
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 493.35, ALogP 3.83, HBA 4, HBD 2, PSA 70.13, QED 0.57
Compound (SMILES): N#Cc1ccc2[nH]c(-c3ccnc(Cl)c3)c(-c3ccc(F)cc3)c2n1
InChIKey: TUAAFDBIJNTBKW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged human c-Met expressed in SF9 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.77, ALogP 4.96, HBA 3, HBD 1, PSA 65.36, QED 0.52
Compound (SMILES): N#Cc1ccc2[nH]c(-c3cccnc3)c(-c3ccc(F)cc3)c2n1
InChIKey: LQBWYHGAMQUGEW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged human c-Met expressed in SF9 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.32, ALogP 4.3, HBA 3, HBD 1, PSA 65.36, QED 0.6
Compound (SMILES): N#Cc1ccc2[nH]c(-c3cncnc3)c(-c3ccc(F)cc3)c2n1
InChIKey: ZKWREAZYXJBXGE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged human c-Met expressed in SF9 cells
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 315.31, ALogP 3.7, HBA 4, HBD 1, PSA 78.25, QED 0.61
Compound (SMILES): N#Cc1ccc2[nH]c(-c3cncnc3)c(-c3ccc(F)c(Cl)c3)c2n1
InChIKey: ACJHDNQLSVYCSQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged human c-Met expressed in SF9 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.76, ALogP 4.35, HBA 4, HBD 1, PSA 78.25, QED 0.58
Compound (SMILES): Cc1nc2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(Cc2ncc[nH]2)CC1
InChIKey: IOYLAJJIHILCGL-KUMHGWDASA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from CCR5 expressed in CHO cell membrane
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 508.71, ALogP 5.86, HBA 5, HBD 1, PSA 52.98, QED 0.34
Compound (SMILES): COc1ccc2ncn(-c3cc(O[C@H](C)c4ccccc4Cl)c(C(N)=O)s3)c2c1
InChIKey: YWNUJKWNTHEOIR-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 kinase domain expressed in baculovirus-infected Trichoplusia ni cells by scintillation proximity assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 427.91, ALogP 4.99, HBA 6, HBD 1, PSA 79.37, QED 0.47
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Br)ccc32)CC1)NC(=O)c1ccc(Cl)cc1
InChIKey: BSGGZEUVJPHPOY-AWEZNQCLSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of human PLD1 in Calu1 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 491.82, ALogP 4.2, HBA 4, HBD 2, PSA 70.13, QED 0.56
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Br)ccc32)CC1)NC(=O)[C@@H]1C[C@H]1c1ccccc1
InChIKey: JSVNNLRZCJAYTQ-ORYQWCPZSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of human PLD1 in Calu1 cells
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 497.44, ALogP 4.04, HBA 4, HBD 2, PSA 70.13, QED 0.54
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3ccc(F)cc32)CC1)NC(=O)c1ccc2ccccc2c1
InChIKey: MDMOJYODKZQMGP-KRWDZBQOSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of human PLD1 in Calu1 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 446.53, ALogP 4.08, HBA 4, HBD 2, PSA 70.13, QED 0.49
Compound (SMILES): C=CCN1CC2[C@@H](O)CCC1CN2Cc1ccc(OC)cc1
InChIKey: YASTXGPLRSAXQH-VJFUWPCTSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor
Measurement: Ki = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 302.42, ALogP 1.89, HBA 4, HBD 1, PSA 35.94, QED 0.84
Compound (SMILES): Fc1ccc2ncnc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2c1
InChIKey: MHIYUMQBJVJOJA-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of Huntingtin protein aggregation by cell based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.4, ALogP 2.82, HBA 6, HBD 0, PSA 50.72, QED 0.71
Compound (SMILES): CCNc1cccn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12
InChIKey: IECKFYAGOUPMJR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 356.36, ALogP 1.9, HBA 6, HBD 3, PSA 95.73, QED 0.65
Compound (SMILES): CN(C)c1cccn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12
InChIKey: JTWZPWIHCSJZBL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 356.36, ALogP 1.54, HBA 6, HBD 2, PSA 86.94, QED 0.74
Compound (SMILES): O=C(Nc1cccn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12)c1ccccc1
InChIKey: GDDBKURUXLFLCG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 432.41, ALogP 2.72, HBA 6, HBD 3, PSA 112.8, QED 0.45
Compound (SMILES): Cc1cccn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12
InChIKey: CDNNGOUZVGSJFV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 327.31, ALogP 1.78, HBA 5, HBD 2, PSA 83.7, QED 0.77
Compound (SMILES): Cc1ncc(-c2ccc(C(=O)/N=c3\[nH]c4cc(N(C)C(=O)c5ccccc5)ccc4n3CC(C)(C)O)s2)o1
InChIKey: FLFKVWGYOJDSOD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Binding affinity to ITK by DELFIA-based molecular assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 529.62, ALogP 4.78, HBA 7, HBD 2, PSA 116.72, QED 0.33
Compound (SMILES): CCN(C(=O)CN1CCOCC1)c1cccn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12
InChIKey: JOIBXXXZWAARGO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 483.5, ALogP 1.15, HBA 8, HBD 2, PSA 116.48, QED 0.52
Compound (SMILES): CCN(C(=O)c1ccncc1)c1cccn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12
InChIKey: RYRRGKULNSKKHS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 461.45, ALogP 2.53, HBA 7, HBD 2, PSA 116.9, QED 0.46
Compound (SMILES): CCN(C(=O)c1ccccn1)c1cccn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12
InChIKey: OMPPZXQAFLJSTP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 461.45, ALogP 2.53, HBA 7, HBD 2, PSA 116.9, QED 0.46
Compound (SMILES): COc1ccc(-c2nc3ccc(NCc4ccc(F)c(C(F)(F)F)c4)nc3n(CCNC(C)=O)c2=O)cc1
InChIKey: ZQDSQIDDAXWHQJ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of Delta-9-desaturase in human HepG2 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 529.49, ALogP 4.37, HBA 7, HBD 2, PSA 98.14, QED 0.33
Compound (SMILES): CCN(C(=O)C(=O)N(C)C)c1cccn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12
InChIKey: SGHKDINHXLFACS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 455.45, ALogP 0.91, HBA 7, HBD 2, PSA 124.32, QED 0.55
Compound (SMILES): CCCN(C(=O)C(=O)N(C)C)c1cccn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12
InChIKey: UINLNNHMBXVCDU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 469.47, ALogP 1.3, HBA 7, HBD 2, PSA 124.32, QED 0.52
Compound (SMILES): CC(C)N(C(=O)C(=O)N(C)C)c1cccn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12
InChIKey: RFIKVEPXYXLFRO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 469.47, ALogP 1.3, HBA 7, HBD 2, PSA 124.32, QED 0.54
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(CCCC(N)=O)CC2)c1
InChIKey: BFTYGDVTHSJQNS-DEOSSOPVSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 585.73, ALogP 1.04, HBA 7, HBD 6, PSA 214.56, QED 0.14
Compound (SMILES): CCCn1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)nc1C
InChIKey: GUXNAMPRELBVQO-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-(D-Trp6)-GnRH from rat GnRH receptor
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 470.67, ALogP 5.76, HBA 5, HBD 1, PSA 52.98, QED 0.39
Compound (SMILES): O=S(=O)(Nc1ccccc1Cl)c1ccc2c(c1)CCNCC2
InChIKey: NPOBMXJWSAZOSE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine form human recombinant 5HT2C receptor expressed in mouse Swiss 3T3 cells by scintillation proximity assay
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 336.84, ALogP 2.83, HBA 3, HBD 2, PSA 58.2, QED 0.91
Compound (SMILES): O=S(=O)(NCc1ccccc1Cl)c1ccc2c(c1)CCNCC2
InChIKey: ZHAPIVDSOYQLEM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine form human recombinant 5HT2C receptor expressed in mouse Swiss 3T3 cells by scintillation proximity assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 350.87, ALogP 2.51, HBA 3, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): O=S(=O)(NCC1CC1)c1ccc2c(c1)CCNCC2
InChIKey: HKAMAMYVFKXJGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine form human recombinant 5HT2C receptor expressed in mouse Swiss 3T3 cells by scintillation proximity assay
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 280.39, ALogP 1.06, HBA 3, HBD 2, PSA 58.2, QED 0.87
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(c1)CCNCC2
InChIKey: YULQTSGYQANQLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine form human recombinant 5HT2C receptor expressed in mouse Swiss 3T3 cells by scintillation proximity assay
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 254.35, ALogP 0.63, HBA 3, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)CCNCC2
InChIKey: DIZZADVCOPMWQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine form human recombinant 5HT2C receptor expressed in mouse Swiss 3T3 cells by scintillation proximity assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 316.43, ALogP 2.2, HBA 3, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): O=S(=O)(c1ccc2c(c1)CCNCC2)N1CC(Oc2ccccc2Cl)C1
InChIKey: XEGCYPFNZWBXQK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 392.91, ALogP 2.48, HBA 4, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): O=S(=O)(c1ccc2c(c1)CCNCC2)N1CC(Oc2cccc(Cl)c2)C1
InChIKey: JNHCCBWKEWPLHB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 392.91, ALogP 2.48, HBA 4, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): O=S(=O)(c1ccc2c(c1)CCNCC2)N1CC(Oc2ccc(Cl)cc2)C1
InChIKey: BRCOAUXQCKALMG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 392.91, ALogP 2.48, HBA 4, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): O=S(=O)(c1ccc2c(c1)CCNCC2)N1CC[C@@H](Oc2ccccc2Cl)C1
InChIKey: ZKXGFMNPUCAFKG-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 406.94, ALogP 2.87, HBA 4, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): COc1cc(S(=O)(=O)N(C)Cc2ccccc2)c(OC)c2c1CCNCC2
InChIKey: QQMIIWZERKKDBK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 390.51, ALogP 2.21, HBA 5, HBD 1, PSA 67.87, QED 0.82
Compound (SMILES): CNc1nc2sc(-c3ccccc3)nc2c2c1ncn2C
InChIKey: RINVSNFRQRWTCD-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1-catalyzed phosphorylation of GST-tagged IkappaBalpha fusion protein by fluorescence polarization assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 295.37, ALogP 3.29, HBA 6, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): N#Cc1ccc2[nH]c(-c3ccncc3)c(-c3ccccc3)c2n1
InChIKey: VTLMUGWFUKHYEK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged human c-Met expressed in SF9 cells
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 296.33, ALogP 4.16, HBA 3, HBD 1, PSA 65.36, QED 0.6
Compound (SMILES): N#Cc1ccc2[nH]c(-c3ccncc3)c(-c3ccc(F)cc3)c2n1
InChIKey: NBGPZVOSSKGURJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged human c-Met expressed in SF9 cells
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 314.32, ALogP 4.3, HBA 3, HBD 1, PSA 65.36, QED 0.6
Compound (SMILES): N#Cc1ccc2[nH]c(-c3ccncc3)c(-c3ccc(Cl)c(Cl)c3)c2n1
InChIKey: AVAWJZQFPDDPSF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged human c-Met expressed in SF9 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.22, ALogP 5.47, HBA 3, HBD 1, PSA 65.36, QED 0.51
Compound (SMILES): N#Cc1ccc2[nH]c(-c3ccncc3)c(-c3cc(Cl)cc(Cl)c3)c2n1
InChIKey: AJTIEFRBXKZDMY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged human c-Met expressed in SF9 cells
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 365.22, ALogP 5.47, HBA 3, HBD 1, PSA 65.36, QED 0.51
Compound (SMILES): N#Cc1ccc2[nH]c(-c3ccncc3)c(-c3cc(F)cc(Cl)c3)c2n1
InChIKey: JQNWYOYBMABACN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged human c-Met expressed in SF9 cells
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 348.77, ALogP 4.96, HBA 3, HBD 1, PSA 65.36, QED 0.56