lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCC(CNCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F
InChIKey: FMQSMZIECQFOSI-UHFFFAOYSA-M
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]-Bradykinin from human bradykinin B2 receptor expressed in CHO cells membrane after 60 mins by scintillation counting
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 735.8, ALogP 5.49, HBA 7, HBD 2, PSA 109.86, QED 0.18
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCC(CNCCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F
InChIKey: JHCMQWQZXDESCL-UHFFFAOYSA-M
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]-Bradykinin from human bradykinin B2 receptor expressed in CHO cells membrane after 60 mins by scintillation counting
Measurement: Ki = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 749.83, ALogP 5.88, HBA 7, HBD 2, PSA 109.86, QED 0.16
Compound (SMILES): CCC/C=C\C#C/C=C/C(=O)CCCCCCCC(=O)O
InChIKey: SNUNXDVKYBQMPJ-UZWKOAOVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in CHO cells co-transfected with pGL3-PPRE3-TK-luc assessed as transactivation after 24 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 290.4, ALogP 4.29, HBA 2, HBD 1, PSA 54.37, QED 0.35
Compound (SMILES): Cn1cc(/C=C2/C(=O)NC(=O)N(CCc3ccccc3)C2=O)c2ccccc21
InChIKey: QSWQUUJDJUSPKL-AQTBWJFISA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAPK p38alpha
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 373.41, ALogP 2.88, HBA 4, HBD 1, PSA 71.41, QED 0.56
Compound (SMILES): Cc1cccc(-c2nc(Nc3ccc(C(=O)O)cc3)c3ccccc3n2)c1
InChIKey: GRHVGELKFLMPKV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of N-terminal his6-tagged human recombinant RORgamma LBD (261 to 518 residues) expressed in Sf9 insect cells assessed as inhibition constant incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 56600 nM (pChEMBL 4.25)
Descriptors: MW 355.4, ALogP 5.05, HBA 4, HBD 2, PSA 75.11, QED 0.54
Compound (SMILES): CCn1cc(/C=C2/Oc3c(ccc(O)c3CN3CCOCC3)C2=O)c2ccccc21
InChIKey: ZBDQVKSQBBZJIX-LPYMAVHISA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAPK p38alpha
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.47, ALogP 3.82, HBA 6, HBD 1, PSA 63.93, QED 0.67
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCc1nc2c3c(-c4ccco4)c(-c4ccco4)oc3ncn2n1
InChIKey: WFUTZHFSERMSTB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAPK p38alpha
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 465.43, ALogP 4.23, HBA 9, HBD 0, PSA 119.88, QED 0.35
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2cc(Cc3ccc(Cl)cc3)[nH]c2n1
InChIKey: YHWUBFBUCSKQSU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 17420 nM (pChEMBL 4.760000228881836)
Descriptors: MW 428.72, ALogP 5.29, HBA 4, HBD 3, PSA 79.62, QED 0.41
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2cc(Cc3ccc(Cl)c(Cl)c3)[nH]c2n1
InChIKey: HVYYWYVBZRALDO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 19770 nM (pChEMBL 4.699999809265137)
Descriptors: MW 463.17, ALogP 5.94, HBA 4, HBD 3, PSA 79.62, QED 0.35
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2cc(Cc3ccc(-c4ccccc4)cc3)[nH]c2n1
InChIKey: OBTGJXIDKZVSAG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 6160 nM (pChEMBL 5.210000038146973)
Descriptors: MW 470.37, ALogP 6.3, HBA 4, HBD 3, PSA 79.62, QED 0.28
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2ccn(Cc3ccccc3)c2n1
InChIKey: ODNOXDGDVDWXGJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGF-induced VEGFR1 autophosphorylation in human A498 cells incubated for 60 mins prior to VEGF-induction measured after 10 mins by phosphotyrosine ELISA
Measurement: IC50 = 99300 nM (pChEMBL 4)
Descriptors: MW 394.28, ALogP 4.57, HBA 5, HBD 2, PSA 68.76, QED 0.53
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2ccn(Cc3ccccc3Cl)c2n1
InChIKey: AIZJPCNAKJGBKZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced VEGFR2 autophosphorylation in human U251 cells incubated for 60 mins prior to VEGF-induction measured after 10 mins by phosphotyrosine ELISA
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 428.72, ALogP 5.22, HBA 5, HBD 2, PSA 68.76, QED 0.47
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2ccn(Cc3ccc(Cl)cc3)c2n1
InChIKey: BHRRBEIGFFNGJI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-induced EGFR autophosphorylation in human A431 cells incubated for 60 mins prior to EGF-induction measured after 10 mins by phosphotyrosine ELISA
Measurement: IC50 = 99900 nM (pChEMBL 4)
Descriptors: MW 428.72, ALogP 5.22, HBA 5, HBD 2, PSA 68.76, QED 0.47
Compound (SMILES): COc1ccc(OC)c(Cn2ccc3c(Nc4cccc(Br)c4)nc(N)nc32)c1
InChIKey: BYWNITPNKUNFDE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-induced EGFR autophosphorylation in human A431 cells incubated for 60 mins prior to EGF-induction measured after 10 mins by phosphotyrosine ELISA
Measurement: IC50 = 69200 nM (pChEMBL 4.159999847412109)
Descriptors: MW 454.33, ALogP 4.59, HBA 7, HBD 2, PSA 87.22, QED 0.44
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2ccn(Cc3ccc(Cl)cc3Cl)c2n1
InChIKey: QJXJVWQREMSTBF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFBB-induced PDGFRbeta autophosphorylation in human SF539 cells incubated for 60 mins prior to PDGFBB-induction measured after 10 mins by phosphotyrosine ELISA
Measurement: IC50 = 34200 nM (pChEMBL 4.46999979019165)
Descriptors: MW 463.17, ALogP 5.87, HBA 5, HBD 2, PSA 68.76, QED 0.4
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2ccn(Cc3ccc(Cl)c(Cl)c3)c2n1
InChIKey: UQDVZLQHWHNLFW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced VEGFR2 autophosphorylation in human U251 cells incubated for 60 mins prior to VEGF-induction measured after 10 mins by phosphotyrosine ELISA
Measurement: IC50 = 64500 nM (pChEMBL 4.190000057220459)
Descriptors: MW 463.17, ALogP 5.87, HBA 5, HBD 2, PSA 68.76, QED 0.4
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2ccn(Cc3cccc4ccccc34)c2n1
InChIKey: XETBAKDIRRDIRG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced VEGFR2 autophosphorylation in human U251 cells incubated for 60 mins prior to VEGF-induction measured after 10 mins by phosphotyrosine ELISA
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 444.34, ALogP 5.72, HBA 5, HBD 2, PSA 68.76, QED 0.37
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2ccn(Cc3ccc4ccccc4c3)c2n1
InChIKey: PRGYTISLIUZBSA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGF-induced VEGFR1 autophosphorylation in human A498 cells incubated for 60 mins prior to VEGF-induction measured after 10 mins by phosphotyrosine ELISA
Measurement: IC50 = 50800 nM (pChEMBL 4.289999961853027)
Descriptors: MW 444.34, ALogP 5.72, HBA 5, HBD 2, PSA 68.76, QED 0.37
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2ccn(Cc3ccc(-c4ccccc4)cc3)c2n1
InChIKey: RGNRBHQMBNRGAR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced VEGFR2 autophosphorylation in human U251 cells incubated for 60 mins prior to VEGF-induction measured after 10 mins by phosphotyrosine ELISA
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 470.37, ALogP 6.23, HBA 5, HBD 2, PSA 68.76, QED 0.32
Compound (SMILES): COc1cc(Cn2ccc3c(Nc4cccc(Br)c4)nc(N)nc32)cc(OC)c1OC
InChIKey: MXJWLONICANFEW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced VEGFR2 autophosphorylation in human U251 cells incubated for 60 mins prior to VEGF-induction measured after 10 mins by phosphotyrosine ELISA
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 484.35, ALogP 4.59, HBA 8, HBD 2, PSA 96.45, QED 0.4
Compound (SMILES): c1ccc([C@@H]2CO[C@H](C3=NCCN3)CO2)cc1
InChIKey: MPFNVJVLRBBPHX-RYUDHWBXSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from human alpha2A adrenergic receptor expressed in CHO cells after 30 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 232.28, ALogP 1.14, HBA 4, HBD 1, PSA 42.85, QED 0.83
Compound (SMILES): c1ccc(C2COC(C3=NCCN3)CO2)cc1
InChIKey: MPFNVJVLRBBPHX-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from human alpha2A adrenergic receptor expressed in CHO cells after 30 mins by scintillation counting
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 232.28, ALogP 1.14, HBA 4, HBD 1, PSA 42.85, QED 0.83
Compound (SMILES): c1ccc([C@H]2CO[C@H](C3=NCCN3)CO2)cc1
InChIKey: MPFNVJVLRBBPHX-NEPJUHHUSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from human alpha2A adrenergic receptor expressed in CHO cells after 30 mins by scintillation counting
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 232.28, ALogP 1.14, HBA 4, HBD 1, PSA 42.85, QED 0.83
Compound (SMILES): c1ccc([C@@H]2CO[C@@H](C3=NCCN3)CO2)cc1
InChIKey: MPFNVJVLRBBPHX-NWDGAFQWSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from human alpha2A adrenergic receptor expressed in CHO cells after 30 mins by scintillation counting
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 232.28, ALogP 1.14, HBA 4, HBD 1, PSA 42.85, QED 0.83
Compound (SMILES): c1ccc([C@H]2COC[C@@H](C3=NCCN3)O2)cc1
InChIKey: OQACXTOHBUWXII-NEPJUHHUSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from human alpha2A adrenergic receptor expressed in CHO cells after 30 mins by scintillation counting
Measurement: Ki = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 232.28, ALogP 1.14, HBA 4, HBD 1, PSA 42.85, QED 0.83
Compound (SMILES): c1ccc([C@@H]2COC[C@@H](C3=NCCN3)O2)cc1
InChIKey: OQACXTOHBUWXII-RYUDHWBXSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from human alpha2A adrenergic receptor expressed in CHO cells after 30 mins by scintillation counting
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 232.28, ALogP 1.14, HBA 4, HBD 1, PSA 42.85, QED 0.83
Compound (SMILES): c1ccc(C2(c3ccccc3)COC(C3=NCCN3)CO2)cc1
InChIKey: GTRWYVABSCIMJN-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from human alpha2A adrenergic receptor expressed in CHO cells after 30 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 308.38, ALogP 2.35, HBA 4, HBD 1, PSA 42.85, QED 0.95
Compound (SMILES): c1ccc(C2(c3ccccc3)COCC(C3=NCCN3)O2)cc1
InChIKey: VMIZIRROPNWIIU-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from human alpha2A adrenergic receptor expressed in CHO cells after 30 mins by scintillation counting
Measurement: Ki = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 308.38, ALogP 2.35, HBA 4, HBD 1, PSA 42.85, QED 0.95
Compound (SMILES): CCS(=O)(=O)c1ccc2oc(Nc3ccc(N4C[C@@H](C)O[C@@H](C)C4)nc3)nc2c1
InChIKey: FGWDZIOQOUXYCJ-OKILXGFUSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Antagonist activity at mouse neuropeptide Y5 receptor
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 416.5, ALogP 3.37, HBA 8, HBD 1, PSA 97.56, QED 0.68
Compound (SMILES): CCOc1ccc(Nc2nc3cc(S(C)(=O)=O)ccc3o2)cc1
InChIKey: LFFUEJBHRMXDFU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Antagonist activity at mouse neuropeptide Y5 receptor
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 332.38, ALogP 3.37, HBA 6, HBD 1, PSA 81.43, QED 0.77
Compound (SMILES): CCOc1ccc(Nc2nc3cc(S(=O)(=O)C(C)C)ccc3o2)cc1
InChIKey: YRWOCIQMPSYQGH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Antagonist activity at mouse neuropeptide Y5 receptor
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 360.44, ALogP 4.15, HBA 6, HBD 1, PSA 81.43, QED 0.71
Compound (SMILES): CCOc1ccc(Nc2nc3cc(S(=O)(=O)C(C)(C)C)ccc3o2)cc1
InChIKey: PCJHTSIZCDAHDG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Antagonist activity at mouse neuropeptide Y5 receptor
Measurement: IC50 = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 374.46, ALogP 4.54, HBA 6, HBD 1, PSA 81.43, QED 0.71
Compound (SMILES): CCOc1ccc(Nc2nc3cc(NS(=O)(=O)CC)ccc3o2)cc1
InChIKey: FOCNKLNTTBFICX-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Antagonist activity at mouse neuropeptide Y5 receptor
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 361.42, ALogP 3.73, HBA 6, HBD 2, PSA 93.46, QED 0.67
Compound (SMILES): CCOc1ccc(Nc2nc3ccc(S(=O)(=O)CC)cc3o2)cc1
InChIKey: CREVDWHDDGOBCK-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Antagonist activity at mouse neuropeptide Y5 receptor
Measurement: IC50 = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 346.41, ALogP 3.76, HBA 6, HBD 1, PSA 81.43, QED 0.73
Compound (SMILES): CCOc1ccc(Nc2nc3ccc(NS(=O)(=O)CC)cc3o2)cc1
InChIKey: SGPIURPAQSBJFB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Antagonist activity at mouse neuropeptide Y5 receptor
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 361.42, ALogP 3.73, HBA 6, HBD 2, PSA 93.46, QED 0.67
Compound (SMILES): CCOc1ccc(Nc2nc3ccc(NS(=O)(=O)C(C)(C)C)cc3o2)cc1
InChIKey: GGHMIQWVKJVQMA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Antagonist activity at mouse neuropeptide Y5 receptor
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 389.48, ALogP 4.51, HBA 6, HBD 2, PSA 93.46, QED 0.64
Compound (SMILES): C[C@@H]1CN(c2ccc(Nc3nc4ccc(NS(=O)(=O)C(C)(C)C)cc4o3)cc2)C[C@H](C)O1
InChIKey: UQFDONSOHCWLLV-IYBDPMFKSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Antagonist activity at mouse neuropeptide Y5 receptor
Measurement: IC50 = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 458.58, ALogP 4.73, HBA 7, HBD 2, PSA 96.7, QED 0.57
Compound (SMILES): CCS(=O)(=O)c1ccc2oc(NC3CCCCC3)nc2c1
InChIKey: AGLLNFLYGDJDIO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Antagonist activity at mouse neuropeptide Y5 receptor
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 308.4, ALogP 3.37, HBA 5, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): CCS(=O)(=O)c1ccc2oc(NC3CCC(C(C)(C)C)CC3)nc2c1
InChIKey: IZPDQNLWHCJYOW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Antagonist activity at mouse neuropeptide Y5 receptor
Measurement: IC50 = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 364.51, ALogP 4.64, HBA 5, HBD 1, PSA 72.2, QED 0.86
Compound (SMILES): CCS(=O)(=O)c1ccc2oc(NCc3ccccc3)nc2c1
InChIKey: CTZQGEJIRVALEK-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Antagonist activity at mouse neuropeptide Y5 receptor
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 316.38, ALogP 3.23, HBA 5, HBD 1, PSA 72.2, QED 0.78
Compound (SMILES): CCS(=O)(=O)c1ccc2oc(NC(C)(C)c3ccccc3)nc2c1
InChIKey: ZENOHQSNJFAVPD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Antagonist activity at mouse neuropeptide Y5 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.44, ALogP 3.97, HBA 5, HBD 1, PSA 72.2, QED 0.76
Compound (SMILES): CCS(=O)(=O)c1ccc2oc(Nc3ccc(C(F)(F)F)nc3)nc2c1
InChIKey: HKYVJOGYMCPXID-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Antagonist activity at mouse neuropeptide Y5 receptor
Measurement: IC50 = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 371.34, ALogP 3.78, HBA 6, HBD 1, PSA 85.09, QED 0.75
Compound (SMILES): CCS(=O)(=O)c1ccc2oc(Nc3ccc(C(F)(F)F)cn3)nc2c1
InChIKey: WMSIURBYHHBXNS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Antagonist activity at mouse neuropeptide Y5 receptor
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 371.34, ALogP 3.78, HBA 6, HBD 1, PSA 85.09, QED 0.75
Compound (SMILES): CCS(=O)(=O)c1ccc2oc(Nc3ccc(N4CCOCC4)nc3)nc2c1
InChIKey: QDACXVFLMYEEMN-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Antagonist activity at mouse neuropeptide Y5 receptor
Measurement: IC50 = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 388.45, ALogP 2.6, HBA 8, HBD 1, PSA 97.56, QED 0.71
Compound (SMILES): Cc1nc2ncc(Oc3ccc(-c4ccccc4)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: LPTYIMZUXVDQLL-QFIPXVFZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-Ghrelin from human GHSR membranes overexpressing GSH-R1a by scintillation counting
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 468.6, ALogP 5.68, HBA 6, HBD 0, PSA 60.25, QED 0.36
Compound (SMILES): Cc1nc2ccc(Oc3ccc(F)cc3)nc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: GDCLPRBKLVQFME-KRWDZBQOSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-Ghrelin from human GHSR membranes overexpressing GSH-R1a by scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 410.49, ALogP 4.15, HBA 6, HBD 0, PSA 60.25, QED 0.63
Compound (SMILES): Cc1nc2ncc(Oc3ccc(F)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: AZYIPQZUIGVQDL-KRWDZBQOSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-Ghrelin from human GHSR membranes overexpressing GSH-R1a by scintillation counting
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 410.49, ALogP 4.15, HBA 6, HBD 0, PSA 60.25, QED 0.63
Compound (SMILES): Cc1nc2ncc(Oc3ccc(Br)cc3F)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: ZTAFCEBIDQEIEY-INIZCTEOSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-Ghrelin from human GHSR membranes overexpressing GSH-R1a by scintillation counting
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 489.39, ALogP 4.91, HBA 6, HBD 0, PSA 60.25, QED 0.51
Compound (SMILES): Cc1nc2ccc(Oc3ccc(Cl)cc3F)nc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: YGJJZTOCYLHLSM-INIZCTEOSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-Ghrelin from human GHSR membranes overexpressing GSH-R1a by scintillation counting
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 444.94, ALogP 4.81, HBA 6, HBD 0, PSA 60.25, QED 0.57
Compound (SMILES): Cc1nc2ccc(Oc3ccc4c(c3)OCO4)nc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: ZFKOKTXAQZSURA-KRWDZBQOSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-Ghrelin from human GHSR membranes overexpressing GSH-R1a by scintillation counting
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 436.51, ALogP 3.74, HBA 8, HBD 0, PSA 78.71, QED 0.6
Compound (SMILES): Cc1nc2ccc(Oc3ccc4ncsc4c3)nc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: GDNCYKYFCSUYEC-KRWDZBQOSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-Ghrelin from human GHSR membranes overexpressing GSH-R1a by scintillation counting
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 449.58, ALogP 4.62, HBA 8, HBD 0, PSA 73.14, QED 0.44
Compound (SMILES): Cc1nc2ccc(Oc3ccc(Br)cc3F)nc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: LMBFVVBQYYWDKN-INIZCTEOSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-Ghrelin from human GHSR membranes overexpressing GSH-R1a by scintillation counting
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 489.39, ALogP 4.91, HBA 6, HBD 0, PSA 60.25, QED 0.51
Compound (SMILES): COc1ccc2cccc(Oc3ccc4nc(C)n(C[C@H]5CCCN(C(C)C)C5)c(=O)c4n3)c2n1
InChIKey: CZCNIZFMOBPOKU-IBGZPJMESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-Ghrelin from human GHSR membranes overexpressing GSH-R1a by scintillation counting
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 473.58, ALogP 4.57, HBA 8, HBD 0, PSA 82.37, QED 0.41
Compound (SMILES): Cc1nc2ccc(Oc3ccc(F)c4cccnc34)nc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: GLVRFLRDWCHDAD-SFHVURJKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-Ghrelin from human GHSR membranes overexpressing GSH-R1a by scintillation counting
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 461.54, ALogP 4.7, HBA 7, HBD 0, PSA 73.14, QED 0.43
Compound (SMILES): Cc1nc2ccc(Oc3ccc(-c4ccccc4)cc3)nc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: XQPUZSIWZGDBPN-QFIPXVFZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-Ghrelin from human GHSR membranes overexpressing GSH-R1a by scintillation counting
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 468.6, ALogP 5.68, HBA 6, HBD 0, PSA 60.25, QED 0.36
Compound (SMILES): Cc1nc2cnc(Oc3ccc(F)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: DAFSCUDUKCWLDL-KRWDZBQOSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-Ghrelin from human GHSR membranes overexpressing GSH-R1a by scintillation counting
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 410.49, ALogP 4.15, HBA 6, HBD 0, PSA 60.25, QED 0.63
Compound (SMILES): Cc1nc2cnc(Oc3ccc(Cl)cc3F)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: ONJYCUBPRIPKCO-INIZCTEOSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-Ghrelin from human GHSR membranes overexpressing GSH-R1a by scintillation counting
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 444.94, ALogP 4.81, HBA 6, HBD 0, PSA 60.25, QED 0.57
Compound (SMILES): Cc1nc2cnc(Oc3ccc4c(c3)OCO4)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: FMJPREYATSHGCP-KRWDZBQOSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-Ghrelin from human GHSR membranes overexpressing GSH-R1a by scintillation counting
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 436.51, ALogP 3.74, HBA 8, HBD 0, PSA 78.71, QED 0.6
Compound (SMILES): Cc1nc2cnc(Oc3ccc4ncsc4c3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: IAOJMVQPBCXIRY-KRWDZBQOSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-Ghrelin from human GHSR membranes overexpressing GSH-R1a by scintillation counting
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 449.58, ALogP 4.62, HBA 8, HBD 0, PSA 73.14, QED 0.44
Compound (SMILES): Cc1nc2cnc(Oc3ccc(F)c4cccnc34)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: CNHLUIVXXBPRHX-SFHVURJKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-Ghrelin from human GHSR membranes overexpressing GSH-R1a by scintillation counting
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 461.54, ALogP 4.7, HBA 7, HBD 0, PSA 73.14, QED 0.43
Compound (SMILES): Cc1nc2cnc(Oc3ccc4c(c3)ncn4C)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: FRGRMZRHUBDUDQ-SFHVURJKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-Ghrelin from human GHSR membranes overexpressing GSH-R1a by scintillation counting
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 446.56, ALogP 3.9, HBA 8, HBD 0, PSA 78.07, QED 0.46
Compound (SMILES): Cc1nc2ncc(Oc3ccc(F)cc3)nc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: ODQAANQNXCBEOY-INIZCTEOSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-Ghrelin from human GHSR membranes overexpressing GSH-R1a by scintillation counting
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 411.48, ALogP 3.55, HBA 7, HBD 0, PSA 73.14, QED 0.64
Compound (SMILES): Cc1nc2ncc(Oc3ccc(Cl)cc3F)nc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: SLLPFGCVLARIOH-HNNXBMFYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-Ghrelin from human GHSR membranes overexpressing GSH-R1a by scintillation counting
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 445.93, ALogP 4.2, HBA 7, HBD 0, PSA 73.14, QED 0.59
Compound (SMILES): Cc1nc2ncc(Oc3ccc4c(c3)OCO4)nc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: QQXDOYMGTGEQQQ-INIZCTEOSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-Ghrelin from human GHSR membranes overexpressing GSH-R1a by scintillation counting
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 437.5, ALogP 3.14, HBA 9, HBD 0, PSA 91.6, QED 0.6
Compound (SMILES): Cc1nc2ncc(Oc3ccc4ncsc4c3)nc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: SIBRSQVGPNPCJT-INIZCTEOSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-Ghrelin from human GHSR membranes overexpressing GSH-R1a by scintillation counting
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 450.57, ALogP 4.02, HBA 9, HBD 0, PSA 86.03, QED 0.45
Compound (SMILES): Cc1nc2ncc(Oc3ccc(F)c4cccnc34)nc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: DIKDHUPJACSGDO-KRWDZBQOSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-Ghrelin from human GHSR membranes overexpressing GSH-R1a by scintillation counting
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 462.53, ALogP 4.09, HBA 8, HBD 0, PSA 86.03, QED 0.44
Compound (SMILES): Cc1nc2ncc(Oc3ccc(-c4ccccc4)cc3)nc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: GOQMLQAPIIFRJX-NRFANRHFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-Ghrelin from human GHSR membranes overexpressing GSH-R1a by scintillation counting
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 469.59, ALogP 5.07, HBA 7, HBD 0, PSA 73.14, QED 0.39
Compound (SMILES): Cc1nc2ncc(Oc3ccc(Br)cc3F)nc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: AJMIEEJXNRQUEB-HNNXBMFYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-Ghrelin from human GHSR membranes overexpressing GSH-R1a by scintillation counting
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 490.38, ALogP 4.31, HBA 7, HBD 0, PSA 73.14, QED 0.53
Compound (SMILES): Cc1nc2ncc(Oc3ccc4c(c3)ncn4C)nc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: LDGXZHKIWMVOAM-KRWDZBQOSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-Ghrelin from human GHSR membranes overexpressing GSH-R1a by scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 447.54, ALogP 3.29, HBA 9, HBD 0, PSA 90.96, QED 0.46
Compound (SMILES): Cc1nc2cnc(Oc3cccc4cccnc34)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: YKYQOSSJIYZLAT-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 443.55, ALogP 4.56, HBA 7, HBD 0, PSA 73.14, QED 0.45
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNCc1ccccc1C)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: QYECFARCXNQNIC-ZUYLYXQESA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of AbuRPF-K(5-Fam)-NH2 from human recombinant His-tagged-cIAP1 BIR3 domain after 3 hrs by fluorescence polarization assay
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 623.84, ALogP 4.63, HBA 5, HBD 4, PSA 102.57, QED 0.21
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNCc1cccc(C)c1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: QEYBJXMORXQWQF-ORDGYQPLSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of AbuRPF-K(5-Fam)-NH2 from human recombinant His-tagged-cIAP1 BIR3 domain after 3 hrs by fluorescence polarization assay
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 623.84, ALogP 4.63, HBA 5, HBD 4, PSA 102.57, QED 0.21
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNCc1ccc(C)cc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: NTONSIJVBYVWAO-ORDGYQPLSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of AbuRPF-K(5-Fam)-NH2 from human recombinant His-tagged-cIAP1 BIR3 domain after 3 hrs by fluorescence polarization assay
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 623.84, ALogP 4.63, HBA 5, HBD 4, PSA 102.57, QED 0.21
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNCc1ccccc1Cl)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: IPLZSZYYIDNCKU-VMVDRLPDSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of AbuRPF-K(5-Fam)-NH2 from human recombinant His-tagged-cIAP1 BIR3 domain after 3 hrs by fluorescence polarization assay
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 644.26, ALogP 4.98, HBA 5, HBD 4, PSA 102.57, QED 0.2
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNCc1cccc(Cl)c1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: LUTNLDZCVBTUNF-MCWJOJKXSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of AbuRPF-K(5-Fam)-NH2 from human recombinant His-tagged-cIAP1 BIR3 domain after 3 hrs by fluorescence polarization assay
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 644.26, ALogP 4.98, HBA 5, HBD 4, PSA 102.57, QED 0.2
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNCc1ccc(Cl)cc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: OTQBPUFJWXXQDR-MCWJOJKXSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of AbuRPF-K(5-Fam)-NH2 from human recombinant His-tagged-cIAP1 BIR3 domain after 3 hrs by fluorescence polarization assay
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 644.26, ALogP 4.98, HBA 5, HBD 4, PSA 102.57, QED 0.2
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNCc1ccccc1F)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: RINJWQDHHUYRSR-VMVDRLPDSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of AbuRPF-K(5-Fam)-NH2 from human recombinant His-tagged-cIAP1 BIR3 domain after 3 hrs by fluorescence polarization assay
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 627.81, ALogP 4.46, HBA 5, HBD 4, PSA 102.57, QED 0.21
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNCc1cccc(F)c1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: FVAULEYZZJJPQP-MCWJOJKXSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of AbuRPF-K(5-Fam)-NH2 from human recombinant His-tagged-cIAP1 BIR3 domain after 3 hrs by fluorescence polarization assay
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 627.81, ALogP 4.46, HBA 5, HBD 4, PSA 102.57, QED 0.21
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNCc1ccc(F)cc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: IWDHAXQKFKAZRS-MCWJOJKXSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of AbuRPF-K(5-Fam)-NH2 from human recombinant His-tagged-cIAP1 BIR3 domain after 3 hrs by fluorescence polarization assay
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 627.81, ALogP 4.46, HBA 5, HBD 4, PSA 102.57, QED 0.21
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNCc1cc(Cl)cc(Cl)c1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: VMZLJSJMQIJQNE-ANAOGEIGSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of AbuRPF-K(5-Fam)-NH2 from human recombinant His-tagged-cIAP1 BIR3 domain after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 678.71, ALogP 5.63, HBA 5, HBD 4, PSA 102.57, QED 0.18
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNCc1cc(F)cc(F)c1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: IJARXYCZSFMVRI-ANAOGEIGSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of AbuRPF-K(5-Fam)-NH2 from human recombinant His-tagged-cIAP1 BIR3 domain after 3 hrs by fluorescence polarization assay
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 645.8, ALogP 4.6, HBA 5, HBD 4, PSA 102.57, QED 0.2
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNCc1ccc(C(F)(F)F)cc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: MUTHYBUYHXYYND-MCWJOJKXSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of AbuRPF-K(5-Fam)-NH2 from human recombinant His-tagged-cIAP1 BIR3 domain after 3 hrs by fluorescence polarization assay
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 677.81, ALogP 5.34, HBA 5, HBD 4, PSA 102.57, QED 0.18
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNCc1ccc(C(C)(C)C)cc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: SPJOCSPTXXQQQQ-JPZUFNMASA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of AbuRPF-K(5-Fam)-NH2 from human recombinant His-tagged-cIAP1 BIR3 domain after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 665.92, ALogP 5.62, HBA 5, HBD 4, PSA 102.57, QED 0.18
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNCc1ccc(OC)cc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: PKJOFWLLGRGGPY-FFZGIQLDSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of AbuRPF-K(5-Fam)-NH2 from human recombinant His-tagged-cIAP1 BIR3 domain after 3 hrs by fluorescence polarization assay
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 639.84, ALogP 4.33, HBA 6, HBD 4, PSA 111.8, QED 0.2
Compound (SMILES): Oc1ccc(C2COc3cc(O)ccc3C2)cc1
InChIKey: ADFCQWZHKCXPAJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06211
Assay: Displacement of [3H]estradiol from rat uterine cytosolic estrogen receptor
Measurement: IC50 = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 242.27, ALogP 2.82, HBA 3, HBD 2, PSA 49.69, QED 0.81
Compound (SMILES): Oc1ccc(C2=Cc3ccc(O)cc3OC2)cc1
InChIKey: ZZUBHVMHNVYXRR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06211
Assay: Displacement of [3H]estradiol from rat uterine cytosolic estrogen receptor
Measurement: IC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 240.26, ALogP 3.03, HBA 3, HBD 2, PSA 49.69, QED 0.81
Compound (SMILES): c1ccc(C2COc3ccccc3C2)cc1
InChIKey: NNQSGBRGJHSRFN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06211
Assay: Displacement of [3H]estradiol from rat uterine cytosolic estrogen receptor
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 210.28, ALogP 3.41, HBA 1, HBD 0, PSA 9.23, QED 0.7
Compound (SMILES): Oc1ccc(C2COc3ccccc3C2)cc1
InChIKey: CEBCNQDOUUFDEX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06211
Assay: Displacement of [3H]estradiol from rat uterine cytosolic estrogen receptor
Measurement: IC50 = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 226.28, ALogP 3.11, HBA 2, HBD 1, PSA 29.46, QED 0.81
Compound (SMILES): Oc1ccc2c(c1)OCC(c1ccccc1)C2
InChIKey: LKMWTIGVJAWQHQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06211
Assay: Displacement of [3H]estradiol from rat uterine cytosolic estrogen receptor
Measurement: IC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 226.28, ALogP 3.11, HBA 2, HBD 1, PSA 29.46, QED 0.81
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCN/C(N)=N/[N+](=O)[O-])NC(=O)C(CCCCCCCCC#N)C1CCCC1)B1O[C@@H]2[C@@H]3C[C@H](C[C@]2(C)O1)C3(C)C
InChIKey: KFDGDHXZLDHRFS-JSIMUDCXSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibition of bovine alpha-chymotrypsin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 713.77
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCN/C(N)=N/[N+](=O)[O-])NC(=O)C(CCCCCCCCN1C(=O)c2ccccc2C1=O)C1CCCC1)B1O[C@@H]2[C@@H]3C[C@H](C[C@]2(C)O1)C3(C)C
InChIKey: QFOUCJYLOJOIFI-KFZFEMRXSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibition of bovine alpha-chymotrypsin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 833.88
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCN/C(N)=N/[N+](=O)[O-])NC(=O)C(CCCCCCCCC#N)C1CCCC1)B(O)O
InChIKey: WBRMYSRAIOOTDZ-VYCPFJESSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibition of bovine alpha-chymotrypsin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 579.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCN/C(N)=N/[N+](=O)[O-])NC(=O)C(CCCCCCCCN1C(=O)c2ccccc2C1=O)C1CCCC1)B(O)O
InChIKey: AECINWIQVHYRRD-VAFAGLDHSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibition of bovine alpha-chymotrypsin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 699.66
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccc(-c3ccc(F)cc3)cc2)NC(=O)O[C@H]2CCOC2)cc1
InChIKey: NOIPUSAZHHTPGM-LHGWWSMPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)- Arg as substrate for 20 to 30 mins by FRET analysis
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 614.74, ALogP 4.64, HBA 7, HBD 2, PSA 114.4, QED 0.29
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccc(-c3ccc(Cl)cc3)cc2)NC(=O)O[C@H]2CCOC2)cc1
InChIKey: PPNKJNAVCXBEGI-LHGWWSMPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)- Arg as substrate for 20 to 30 mins by FRET analysis
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 631.19, ALogP 5.15, HBA 7, HBD 2, PSA 114.4, QED 0.27
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccc(-c3ccc(C(C)=O)cc3)cc2)NC(=O)O[C@H]2CCOC2)cc1
InChIKey: FEFXJUXRIUXOJE-FLPLPDKSSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)- Arg as substrate for 20 to 30 mins by FRET analysis
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 638.78, ALogP 4.7, HBA 8, HBD 2, PSA 131.47, QED 0.24
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccc(-c3ccc(SC)cc3)cc2)NC(=O)O[C@H]2CCOC2)cc1
InChIKey: XTUPDZMNWKJESX-JWBZKWLISA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)- Arg as substrate for 20 to 30 mins by FRET analysis
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 642.84, ALogP 5.22, HBA 8, HBD 2, PSA 114.4, QED 0.23
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)NC(=O)O[C@H]2CCOC2)cc1
InChIKey: WNFSFBAZUGMYBX-LHGWWSMPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)- Arg as substrate for 20 to 30 mins by FRET analysis
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 680.74, ALogP 5.39, HBA 8, HBD 2, PSA 123.63, QED 0.23
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccc(-c3ccc(OC)c(C)c3)cc2)NC(=O)O[C@H]2CCOC2)cc1
InChIKey: OAIWAGBCECSILT-RUHGTMQNSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)- Arg as substrate for 20 to 30 mins by FRET analysis
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 640.8, ALogP 4.81, HBA 8, HBD 2, PSA 123.63, QED 0.26
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)NC(=O)O[C@H]2CCOC2)cc1
InChIKey: QNUAQQIBGZZSPH-LHGWWSMPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)- Arg as substrate for 20 to 30 mins by FRET analysis
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 640.76, ALogP 4.19, HBA 8, HBD 3, PSA 151.7, QED 0.24
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccc(-c3cccc(O)c3)cc2)NC(=O)O[C@H]2CCOC2)cc1
InChIKey: JJURBTOKRXBLHW-LHGWWSMPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)- Arg as substrate for 20 to 30 mins by FRET analysis
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 612.75, ALogP 4.2, HBA 8, HBD 3, PSA 134.63, QED 0.26
Compound (SMILES): COC(=O)c1cccc(-c2ccc(C[C@H](NC(=O)O[C@H]3CCOC3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)cc2)c1
InChIKey: FGXQRHZXOSPSCL-RUHGTMQNSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)- Arg as substrate for 20 to 30 mins by FRET analysis
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 654.78, ALogP 4.28, HBA 9, HBD 2, PSA 140.7, QED 0.24
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccc(-c3cccc(C#N)c3)cc2)NC(=O)O[C@H]2CCOC2)cc1
InChIKey: GPEHZTJGJSKJGV-RUHGTMQNSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)- Arg as substrate for 20 to 30 mins by FRET analysis
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 621.76, ALogP 4.37, HBA 8, HBD 2, PSA 138.19, QED 0.29
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccc(-c3ccsc3)cc2)NC(=O)O[C@H]2CCOC2)cc1
InChIKey: HUQLSAAHHJKBQN-PIZZNKLWSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)- Arg as substrate for 20 to 30 mins by FRET analysis
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 602.78, ALogP 4.56, HBA 8, HBD 2, PSA 114.4, QED 0.29
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccc(-c3cccnc3)cc2)NC(=O)O[C@H]2CCOC2)cc1
InChIKey: DYXQDNDNNGFSHR-LOAGWBBBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)- Arg as substrate for 20 to 30 mins by FRET analysis
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 597.73, ALogP 3.89, HBA 8, HBD 2, PSA 127.29, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccc(-c3ccncc3)cc2)NC(=O)O[C@H]2CCOC2)cc1
InChIKey: NDNYFIDAEMXMHA-LOAGWBBBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)- Arg as substrate for 20 to 30 mins by FRET analysis
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 597.73, ALogP 3.89, HBA 8, HBD 2, PSA 127.29, QED 0.3
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
InChIKey: MRMUAYPCAHYAPX-LOAGWBBBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)- Arg as substrate for 20 to 30 mins by FRET analysis
Measurement: Ki = 1.98 nM (pChEMBL 8.699999809265137)
Descriptors: MW 581.74, ALogP 4.07, HBA 7, HBD 3, PSA 131.19, QED 0.27
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(-c2cccnc2)cc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
InChIKey: NEQKOPXCTPYQIB-PIZZNKLWSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)- Arg as substrate for 20 to 30 mins by FRET analysis
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 582.72, ALogP 3.46, HBA 8, HBD 3, PSA 144.08, QED 0.28
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(-c2ccncc2)cc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
InChIKey: WIHCJOKVWRSJFY-PIZZNKLWSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)- Arg as substrate for 20 to 30 mins by FRET analysis
Measurement: Ki = 0.086 nM (pChEMBL 10.069999694824219)
Descriptors: MW 582.72, ALogP 3.46, HBA 8, HBD 3, PSA 144.08, QED 0.28