lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)c1ccc2nc(N3CCN(C(=O)[C@@H]4CCCC[C@H]4C(=O)NC4(C#N)CC4)CC3)sc2c1
InChIKey: MSHULPIKNRKAQH-QZTJIDSGSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L using Z-Phe-Arg-AMC as substrate preincubated for 30 mins measured after 1 hr by quenched fluorescent resonance energy transfer assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 515.66, ALogP 2.33, HBA 8, HBD 1, PSA 123.47, QED 0.65
Compound (SMILES): CC(C)(C#N)c1cnc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)s1
InChIKey: GVFZKOCFOOBUQV-IAGOWNOFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L using Z-Phe-Arg-AMC as substrate preincubated for 30 mins measured after 1 hr by quenched fluorescent resonance energy transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.6, ALogP 2.57, HBA 7, HBD 1, PSA 113.12, QED 0.73
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc4cccnc4s3)CC2)CC1
InChIKey: WIKIUJMLESFHCO-HZPDHXFCSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L using Z-Phe-Arg-AMC as substrate preincubated for 30 mins measured after 1 hr by quenched fluorescent resonance energy transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.56, ALogP 2.32, HBA 7, HBD 1, PSA 102.22, QED 0.79
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc4ccncc4s3)CC2)CC1
InChIKey: PKKSDDOTWDEHSA-HZPDHXFCSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L using Z-Phe-Arg-AMC as substrate preincubated for 30 mins measured after 1 hr by quenched fluorescent resonance energy transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.56, ALogP 2.32, HBA 7, HBD 1, PSA 102.22, QED 0.79
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc4cnccc4s3)CC2)CC1
InChIKey: VSLVCMQLWKKHKL-HZPDHXFCSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L using Z-Phe-Arg-AMC as substrate preincubated for 30 mins measured after 1 hr by quenched fluorescent resonance energy transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.56, ALogP 2.32, HBA 7, HBD 1, PSA 102.22, QED 0.79
Compound (SMILES): COc1ccc(-c2csc(NC(=O)[C@H]3CCCCN3S(=O)(=O)c3ccc(C)cc3)n2)cc1
InChIKey: OXQNLLVUVDAEHC-OAQYLSRUSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Activation of KCNQ2 channel expressed in CHO cells assessed as depolarization-induced thallium influx after 3 mins by patch clamp assay relative to control
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 471.6, ALogP 4.31, HBA 6, HBD 1, PSA 88.6, QED 0.58
Compound (SMILES): COC(=O)c1n[nH]c(C(=O)OC)c1O
InChIKey: FBZGCRCSPADZHL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C catalytic core-mediated demethylation of ARK(Me)3STGGK after 30 mins by FDH-coupled assay
Measurement: Ki = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 200.15, ALogP -0.31, HBA 6, HBD 2, PSA 101.51, QED 0.63
Compound (SMILES): CCOC(=O)CN1CCC(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)CC1
InChIKey: HOZPVJIARMMPMI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki = 1084 nM (pChEMBL 5.960000038146973)
Descriptors: MW 467.49, ALogP 1.42, HBA 11, HBD 2, PSA 144.71, QED 0.4
Compound (SMILES): CCNC(=O)N1CCC(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)CC1
InChIKey: MBUOUBRNUVNUIN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 452.48, ALogP 1.59, HBA 9, HBD 3, PSA 147.51, QED 0.43
Compound (SMILES): CC(C)NC(=O)N1CCC(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)CC1
InChIKey: OIAUAPYXGOLUAM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 466.51, ALogP 1.97, HBA 9, HBD 3, PSA 147.51, QED 0.42
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(C(=O)NC4CCCC4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: WWWLJTKHEJHDDV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 492.54, ALogP 2.51, HBA 9, HBD 3, PSA 147.51, QED 0.4
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(C(=O)NC4CCCCC4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: TVCAGFFHIXOSGO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 506.57, ALogP 2.9, HBA 9, HBD 3, PSA 147.51, QED 0.39
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(C(=O)NC4CCCCCC4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: ROHJYJZXFAWJMZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 520.6, ALogP 3.29, HBA 9, HBD 3, PSA 147.51, QED 0.35
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(C(=O)NCc4ccccc4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: SLCQMPLIXDFFPV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 514.55, ALogP 2.77, HBA 9, HBD 3, PSA 147.51, QED 0.33
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(C(=O)NCCc4ccccc4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: JONIAMPRFRZSLQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki = 1842 nM (pChEMBL 5.739999771118164)
Descriptors: MW 528.58, ALogP 2.81, HBA 9, HBD 3, PSA 147.51, QED 0.31
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(C(=O)NCCCc4ccccc4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: OGOXUHKBRMQKAY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki = 1641 nM (pChEMBL 5.789999961853027)
Descriptors: MW 542.6, ALogP 3.2, HBA 9, HBD 3, PSA 147.51, QED 0.27
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(C(=O)NCc4ccc(F)cc4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: QLCUVXNMVMSRNX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki = 3255 nM (pChEMBL 5.489999771118164)
Descriptors: MW 532.54, ALogP 2.91, HBA 9, HBD 3, PSA 147.51, QED 0.32
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(C(=O)NCc4ccc(Cl)cc4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: VZKWWDWVHHXLRU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki = 1137 nM (pChEMBL 5.940000057220459)
Descriptors: MW 549, ALogP 3.42, HBA 9, HBD 3, PSA 147.51, QED 0.3
Compound (SMILES): Cc1ccc(CNC(=O)N2CCC(NC(=O)Nc3nc4nn(C)cc4c4nc(-c5ccco5)nn34)CC2)cc1
InChIKey: VTSQQYVKRAXQOP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki = 2813 nM (pChEMBL 5.550000190734863)
Descriptors: MW 528.58, ALogP 3.08, HBA 9, HBD 3, PSA 147.51, QED 0.32
Compound (SMILES): COc1ccc(CNC(=O)N2CCC(NC(=O)Nc3nc4nn(C)cc4c4nc(-c5ccco5)nn34)CC2)cc1
InChIKey: KLHSAPDOXFVSLI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 544.58, ALogP 2.78, HBA 10, HBD 3, PSA 156.74, QED 0.29
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(C(=O)Nc4ccncc4)CC3)n3nc(-c4ccco4)nc23)n1.O=C(O)C(F)(F)F
InChIKey: BMHJQSIHJVFMKF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki = 1856 nM (pChEMBL 5.730000019073486)
Descriptors: MW 501.51, ALogP 2.48, HBA 10, HBD 3, PSA 160.4, QED 0.34
Compound (SMILES): CN1CCN(C(=O)N2CCC(NC(=O)Nc3nc4nn(C)cc4c4nc(-c5ccco5)nn34)CC2)CC1.O=C(O)C(F)(F)F
InChIKey: USJVZWSGWXMRJB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki = 1282 nM (pChEMBL 5.889999866485596)
Descriptors: MW 507.56, ALogP 1.22, HBA 10, HBD 2, PSA 141.96, QED 0.42
Compound (SMILES): CCc1c(C(=O)OCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(Cl)cc12
InChIKey: ITSVQBLBEILJMZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulation of human recombinant CB1 receptor expressed in HEK293 cells assessed as inhibition of [3H]CP55940 binding
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.95, ALogP 5.77, HBA 3, HBD 1, PSA 45.33, QED 0.52
Compound (SMILES): CCc1c(C(=O)OCCc2ccc([N+](=O)[O-])cc2)[nH]c2ccc(Cl)cc12
InChIKey: UNNJLUGSPSGKPK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Allosteric modulation of human recombinant CB2 receptor expressed in HEK293 cells assessed as inhibition of [3H]CP55940 binding
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.81, ALogP 4.69, HBA 4, HBD 1, PSA 85.23, QED 0.39
Compound (SMILES): CCc1c(C(=O)OCCc2ccc(N(C)C)cc2)[nH]c2ccc(Cl)cc12
InChIKey: LXLRSNKIIULUPH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Allosteric modulation of human recombinant CB2 receptor expressed in HEK293 cells assessed as inhibition of [3H]CP55940 binding
Measurement: IC50 = 5570 nM (pChEMBL 5.25)
Descriptors: MW 370.88, ALogP 4.85, HBA 3, HBD 1, PSA 45.33, QED 0.63
Compound (SMILES): CCc1c(C(=O)NCCc2ccc(N3CCCC3)cc2)[nH]c2ccc(Cl)cc12
InChIKey: BJDVUMFTELWYHY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Allosteric modulation of human recombinant CB2 receptor expressed in HEK293 cells assessed as stimulation of [3H]CP55940 binding
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.93, ALogP 4.96, HBA 2, HBD 2, PSA 48.13, QED 0.62
Compound (SMILES): CCc1c(C(=O)NCCc2ccc(N3CCN(C)CC3)cc2)[nH]c2ccc(Cl)cc12
InChIKey: BOWIAGINVFDHHU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Allosteric modulation of human recombinant CB2 receptor expressed in HEK293 cells assessed as inhibition of [3H]CP55940 binding
Measurement: IC50 = 6970 nM (pChEMBL 5.159999847412109)
Descriptors: MW 424.98, ALogP 4.11, HBA 3, HBD 2, PSA 51.37, QED 0.63
Compound (SMILES): CCc1c(C(=O)NCCc2ccc([N+](=O)[O-])cc2)[nH]c2ccc(Cl)cc12
InChIKey: SLFLTKOMDDREOZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Activity at hemagglutinin-tagged human CB1 receptor expressed in HEK293 cells assessed as effect on forskolin-induced cAMP accumulation after 5 mins in presence of CP55,940 by cAMP BRET assay
Measurement: EC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 371.82, ALogP 4.26, HBA 3, HBD 2, PSA 88.03, QED 0.5
Compound (SMILES): CCc1c(C(=O)NCCc2ccc(N)cc2)[nH]c2ccc(Cl)cc12
InChIKey: JTQCRMILNQUVJG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Allosteric modulation of human recombinant CB2 receptor expressed in HEK293 cells assessed as inhibition of [3H]CP55940 binding
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.84, ALogP 3.94, HBA 2, HBD 3, PSA 70.91, QED 0.62
Compound (SMILES): CCc1c(C(=O)NCCc2ccc(NC)cc2)[nH]c2ccc(Cl)cc12
InChIKey: SPTNEZKXRMAQGK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Allosteric modulation of human recombinant CB2 receptor expressed in HEK293 cells assessed as inhibition of [3H]CP55940 binding
Measurement: IC50 = 9130 nM (pChEMBL 5.039999961853027)
Descriptors: MW 355.87, ALogP 4.4, HBA 2, HBD 3, PSA 56.92, QED 0.61
Compound (SMILES): CCc1c(C(=O)NCCc2ccc(N(C)C)cc2)[nH]c2ccc(Cl)cc12
InChIKey: WVXDJOGNHLCWST-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Allosteric modulation of human recombinant CB2 receptor expressed in HEK293 cells assessed as inhibition of [3H]CP55940 binding
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.9, ALogP 4.42, HBA 2, HBD 2, PSA 48.13, QED 0.68
Compound (SMILES): CCc1c(C(=O)NCCc2ccc(C)cc2)[nH]c2ccc(Cl)cc12
InChIKey: UQFCFZNAKDXJBI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Allosteric modulation of human recombinant CB2 receptor expressed in HEK293 cells assessed as inhibition of [3H]CP55940 binding
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.85, ALogP 4.66, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): CCc1c(C(=O)NCCc2ccc(Cl)cc2)[nH]c2ccc(Cl)cc12
InChIKey: XNNGJUPVGNOYRC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Activity at hemagglutinin-tagged human CB1 receptor expressed in HEK293 cells assessed as effect on forskolin-induced cAMP accumulation after 5 mins in presence of CP55,940 by cAMP BRET assay
Measurement: EC50 = 8180 nM (pChEMBL 5.090000152587891)
Descriptors: MW 361.27, ALogP 5.01, HBA 1, HBD 2, PSA 44.89, QED 0.66
Compound (SMILES): CCc1c(C(=O)NCCc2ccc(F)cc2)[nH]c2ccc(Cl)cc12
InChIKey: LYYFSBQHOLAWII-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Activity at hemagglutinin-tagged human CB1 receptor expressed in HEK293 cells assessed as effect on forskolin-induced cAMP accumulation after 5 mins in presence of CP55,940 by cAMP BRET assay
Measurement: EC50 = 7370 nM (pChEMBL 5.130000114440918)
Descriptors: MW 344.82, ALogP 4.5, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): CC(=O)c1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(Cl)cc12
InChIKey: ZNDWAMNMKWTCSD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Allosteric modulation of human recombinant CB2 receptor expressed in HEK293 cells assessed as inhibition of [3H]CP55940 binding
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.94, ALogP 4.99, HBA 3, HBD 2, PSA 65.2, QED 0.55
Compound (SMILES): CC(O)c1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(Cl)cc12
InChIKey: AFRWXKHLYPWETA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Activity at hemagglutinin-tagged human CB1 receptor expressed in HEK293 cells assessed as effect on forskolin-induced cAMP accumulation after 5 mins in presence of CP55,940 by cAMP BRET assay
Measurement: EC50 = 13370 nM (pChEMBL 4.869999885559082)
Descriptors: MW 425.96, ALogP 4.84, HBA 3, HBD 3, PSA 68.36, QED 0.53
Compound (SMILES): Cc1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(Cl)cc12
InChIKey: SANBGWUAQBYZHG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Allosteric modulation of human recombinant CB2 receptor expressed in HEK293 cells assessed as stimulation of [3H]CP55940 binding
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.93, ALogP 5.09, HBA 2, HBD 2, PSA 48.13, QED 0.63
Compound (SMILES): CCc1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccccc12
InChIKey: FMYCCMUATOKUPY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Activity at hemagglutinin-tagged human CB1 receptor expressed in HEK293 cells assessed as effect on forskolin-induced cAMP accumulation after 5 mins in presence of CP55,940 by cAMP BRET assay
Measurement: EC50 = 6840 nM (pChEMBL 5.170000076293945)
Descriptors: MW 375.52, ALogP 4.69, HBA 2, HBD 2, PSA 48.13, QED 0.66
Compound (SMILES): O=C(NCCc1ccc(N2CCCCC2)cc1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: PZDXLVPRWYKHPX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Allosteric modulation of human recombinant CB2 receptor expressed in HEK293 cells assessed as inhibition of [3H]CP55940 binding
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.91, ALogP 4.78, HBA 2, HBD 2, PSA 48.13, QED 0.67
Compound (SMILES): O=C(NCCc1ccc([N+](=O)[O-])cc1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: ZLSXSVZUOHCGHA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Allosteric modulation of human recombinant CB2 receptor expressed in HEK293 cells assessed as inhibition of [3H]CP55940 binding
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.77, ALogP 3.7, HBA 3, HBD 2, PSA 88.03, QED 0.55
Compound (SMILES): Nc1ccc(CCNC(=O)c2cc3cc(Cl)ccc3[nH]2)cc1
InChIKey: FWWKVNVJDHDHCS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Allosteric modulation of human recombinant CB2 receptor expressed in HEK293 cells assessed as inhibition of [3H]CP55940 binding
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.79, ALogP 3.38, HBA 2, HBD 3, PSA 70.91, QED 0.65
Compound (SMILES): CNc1ccc(CCNC(=O)c2cc3cc(Cl)ccc3[nH]2)cc1
InChIKey: UWFGRWQWQQPOFQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Allosteric modulation of human recombinant CB2 receptor expressed in HEK293 cells assessed as inhibition of [3H]CP55940 binding
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.81, ALogP 3.84, HBA 2, HBD 3, PSA 56.92, QED 0.67
Compound (SMILES): CN(C)c1ccc(CCNC(=O)c2cc3cc(Cl)ccc3[nH]2)cc1
InChIKey: YEXZHRWGSJYAAA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Allosteric modulation of human recombinant CB2 receptor expressed in HEK293 cells assessed as inhibition of [3H]CP55940 binding
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.84, ALogP 3.86, HBA 2, HBD 2, PSA 48.13, QED 0.74
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: MHZYZWDNQXPCRN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Allosteric modulation of human recombinant CB2 receptor expressed in HEK293 cells assessed as inhibition of [3H]CP55940 binding
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.22, ALogP 4.45, HBA 1, HBD 2, PSA 44.89, QED 0.73
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc4ncccc4s3)CC2)CC1
InChIKey: AOXOTPFMIVMRQI-HZPDHXFCSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L using Z-Phe-Arg-AMC as substrate preincubated for 30 mins measured after 1 hr by quenched fluorescent resonance energy transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.56, ALogP 2.32, HBA 7, HBD 1, PSA 102.22, QED 0.79
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc4c(s3)CCC4)CC2)CC1
InChIKey: GAMGSFAKPXWRGV-HZPDHXFCSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L using Z-Phe-Arg-AMC as substrate preincubated for 30 mins measured after 1 hr by quenched fluorescent resonance energy transfer assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 427.57, ALogP 2.26, HBA 6, HBD 1, PSA 89.33, QED 0.8
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc4c(s3)COCC4)CC2)CC1
InChIKey: UWWSISYOFNGXQB-HZPDHXFCSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L using Z-Phe-Arg-AMC as substrate preincubated for 30 mins measured after 1 hr by quenched fluorescent resonance energy transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.57, ALogP 1.84, HBA 7, HBD 1, PSA 98.56, QED 0.76
Compound (SMILES): CC1(C)COCc2sc(N3CCN(C(=O)[C@@H]4CCCC[C@H]4C(=O)NC4(C#N)CC4)CC3)nc21
InChIKey: UUMNPPORDACEGG-IAGOWNOFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L using Z-Phe-Arg-AMC as substrate preincubated for 30 mins measured after 1 hr by quenched fluorescent resonance energy transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.63, ALogP 2.58, HBA 7, HBD 1, PSA 98.56, QED 0.72
Compound (SMILES): O=C(Oc1cccc2c(O)cccc12)C1CCCCC1
InChIKey: AHQMKRDYCKXUFO-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta receptor LBD expressed in yeast AH109 cells assessed as interaction with SRC1 after 24 hrs by alpha-galactosidase assay
Measurement: EC50 = 823 nM (pChEMBL 6.079999923706055)
Descriptors: MW 270.33, ALogP 4.03, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): COc1ccccc1C(=O)Oc1cccc2c(O)cccc12
InChIKey: OVGBDBDPRVJMDP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta receptor LBD expressed in yeast AH109 cells assessed as interaction with SRC1 after 24 hrs by alpha-galactosidase assay
Measurement: EC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 294.31, ALogP 3.77, HBA 4, HBD 1, PSA 55.76, QED 0.59
Compound (SMILES): O=C(Oc1ccc2ccc(O)cc2c1)c1ccccc1F
InChIKey: IDYCNUCKQASJOD-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta receptor LBD expressed in yeast AH109 cells assessed as interaction with SRC1 after 24 hrs by alpha-galactosidase assay
Measurement: EC50 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 282.27, ALogP 3.9, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): COc1cccc(C(=O)Oc2cccc(O)c2)c1
InChIKey: LEMLFUMEYPRRNF-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta receptor LBD expressed in yeast AH109 cells assessed as interaction with SRC1 after 24 hrs by alpha-galactosidase assay
Measurement: EC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 244.25, ALogP 2.62, HBA 4, HBD 1, PSA 55.76, QED 0.67
Compound (SMILES): O=C(OCCc1ccccc1)c1ccc(O)cc1
InChIKey: PVOSMOVHDHSYCE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha receptor LBD expressed in yeast AH109 cells assessed as interaction with SRC1 after 24 hrs by alpha-galactosidase assay
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 242.27, ALogP 2.79, HBA 3, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): O=C(COC(=O)c1ccc(O)c(O)c1)c1ccccc1
InChIKey: IQJADIIDLCZXHJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha receptor LBD expressed in yeast AH109 cells assessed as interaction with SRC1 after 24 hrs by alpha-galactosidase assay
Measurement: EC50 = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 272.26, ALogP 2.14, HBA 5, HBD 2, PSA 83.83, QED 0.51
Compound (SMILES): O=C(Oc1cccc(O)c1)c1cccc(F)c1
InChIKey: QRWUMUYKLBZYJJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha receptor LBD expressed in yeast AH109 cells assessed as interaction with SRC1 after 24 hrs by alpha-galactosidase assay
Measurement: EC50 = 31100 nM (pChEMBL 4.510000228881836)
Descriptors: MW 232.21, ALogP 2.75, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): O=C(Oc1cc(O)ccc1C(=O)O)c1ccccc1
InChIKey: JSEFFLPEKZLPIH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha receptor LBD expressed in yeast AH109 cells assessed as interaction with SRC1 after 24 hrs by alpha-galactosidase assay
Measurement: EC50 = 71200 nM (pChEMBL 4.150000095367432)
Descriptors: MW 258.23, ALogP 2.31, HBA 4, HBD 2, PSA 83.83, QED 0.65
Compound (SMILES): COc1ccc(C(=O)COC(=O)c2ccc(O)cc2)cc1
InChIKey: ZEXMADZDTRAFFL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha receptor LBD expressed in yeast AH109 cells assessed as interaction with SRC1 after 24 hrs by alpha-galactosidase assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.28, ALogP 2.44, HBA 5, HBD 1, PSA 72.83, QED 0.67
Compound (SMILES): O=C(OC(c1ccccc1)c1ccccc1)c1ccc(O)cc1
InChIKey: FQEGPIYLDRANCK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha receptor LBD expressed in yeast AH109 cells assessed as inhibition of interaction with SRC1 after 24 hrs by alpha-galactosidase assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 304.35, ALogP 4.34, HBA 3, HBD 1, PSA 46.53, QED 0.73
Compound (SMILES): CCOc1ccccc1C(=O)Oc1ccc2ccc(O)cc2c1
InChIKey: FSTVWJNEDMCQQS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha receptor LBD expressed in yeast AH109 cells assessed as inhibition of interaction with SRC1 after 24 hrs by alpha-galactosidase assay
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 308.33, ALogP 4.16, HBA 4, HBD 1, PSA 55.76, QED 0.58
Compound (SMILES): O=C(Oc1cccc2c(O)cccc12)c1ccc(Br)cc1
InChIKey: VVYYBSJZWFZKCZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha receptor LBD expressed in yeast AH109 cells assessed as inhibition of interaction with SRC1 after 24 hrs by alpha-galactosidase assay
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 343.18, ALogP 4.53, HBA 3, HBD 1, PSA 46.53, QED 0.55
Compound (SMILES): O=C(/C=C/c1ccccc1)Oc1cccc2c(O)cccc12
InChIKey: GBGHYOFORDCPNU-OUKQBFOZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha receptor LBD expressed in yeast AH109 cells assessed as inhibition of interaction with SRC1 after 24 hrs by alpha-galactosidase assay
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 290.32, ALogP 4.16, HBA 3, HBD 1, PSA 46.53, QED 0.45
Compound (SMILES): Cn1cc(Nc2ncc(F)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)cn1
InChIKey: HWPSHUSYXFAEGR-FIDNZITISA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 343.37, ALogP 1.18, HBA 7, HBD 3, PSA 110.75, QED 0.7
Compound (SMILES): Cn1cc(Nc2nccc(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)cn1
InChIKey: MANTWCDJRBWNFR-XXSPCDMZSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 325.38, ALogP 1.04, HBA 7, HBD 3, PSA 110.75, QED 0.71
Compound (SMILES): Cc1cnc(Nc2cnn(C)c2)nc1N[C@H]1[C@@H](C(N)=O)[C@@H]2C=C[C@H]1C2
InChIKey: FXKGUMKUGJEBFI-UVLXDEKHSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 339.4, ALogP 1.35, HBA 7, HBD 3, PSA 110.75, QED 0.71
Compound (SMILES): COc1cnc(Nc2cnn(C)c2)nc1N[C@H]1[C@@H](C(N)=O)[C@@H]2C=C[C@H]1C2
InChIKey: KWNQIKSDUIQHRX-XXSPCDMZSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 355.4, ALogP 1.05, HBA 8, HBD 3, PSA 119.98, QED 0.66
Compound (SMILES): Cn1cc(Nc2ncc(C(N)=O)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)cn1
InChIKey: LEYQOXSFRMBVRT-FIDNZITISA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 368.4, ALogP 0.14, HBA 8, HBD 4, PSA 153.84, QED 0.53
Compound (SMILES): Cn1cc(Nc2ncc([N+](=O)[O-])c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)cn1
InChIKey: RKUJYVCXPDDJQR-FIDNZITISA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 370.37, ALogP 0.95, HBA 9, HBD 3, PSA 153.89, QED 0.39
Compound (SMILES): Cn1cc(Nc2ncc(C(F)(F)F)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)cn1
InChIKey: ZRQVUHCWSMAPRC-FIDNZITISA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 393.37, ALogP 2.06, HBA 7, HBD 3, PSA 110.75, QED 0.67
Compound (SMILES): Cn1cc(Nc2ncc(Br)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)cn1
InChIKey: GEATXDJAPAHPTP-FIDNZITISA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 404.27, ALogP 1.8, HBA 7, HBD 3, PSA 110.75, QED 0.66
Compound (SMILES): Cn1cc(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)cn1
InChIKey: MWVXACVVOSGAKF-FIDNZITISA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 359.82, ALogP 1.69, HBA 7, HBD 3, PSA 110.75, QED 0.7
Compound (SMILES): Cn1cc(Nc2ncc(C(F)(F)F)c(N[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3C(N)=O)n2)cn1
InChIKey: QZOGIXIGMUOFQB-FIDNZITISA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 395.39, ALogP 2.28, HBA 7, HBD 3, PSA 110.75, QED 0.72
Compound (SMILES): Cn1cc(Nc2ncc(C(F)(F)F)c(N[C@H]3C[C@@H]4CC[C@H]3C4)n2)cn1
InChIKey: RDFBXLTVSCZKAQ-NRUUGDAUSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 352.36, ALogP 3.57, HBA 6, HBD 2, PSA 67.66, QED 0.88
Compound (SMILES): Cn1cc(Nc2ncc(C(F)(F)F)c(N[C@H]3[C@@H](C(N)=O)C[C@H]4C[C@@H]3C4(C)C)n2)cn1
InChIKey: YLJVNDQEACKRKQ-HVTMNAMFSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 423.44, ALogP 2.92, HBA 7, HBD 3, PSA 110.75, QED 0.68
Compound (SMILES): CNC(=O)[C@@H]1[C@H](Nc2nc(Nc3cnn(C)c3)ncc2C(F)(F)F)[C@H]2C=C[C@@H]1C2
InChIKey: XXHKWYBEHKUWRK-XXSPCDMZSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 407.4, ALogP 2.32, HBA 7, HBD 3, PSA 96.76, QED 0.66
Compound (SMILES): Cn1cc(Nc2ncc(C(F)(F)F)c(N[C@H]3[C@@H](C(=O)NC4CC4)[C@@H]4C=C[C@H]3C4)n2)cn1
InChIKey: CIXLLNNDLZVHIJ-LZJQFABFSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 433.44, ALogP 2.85, HBA 7, HBD 3, PSA 96.76, QED 0.61
Compound (SMILES): Cn1cc(Nc2ncc(C(F)(F)F)c(N[C@H]3[C@@H](C(=O)NCCO)[C@@H]4C=C[C@H]3C4)n2)cn1
InChIKey: CAMXHQIJVZTBFW-FDRIWYBQSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 437.43, ALogP 1.68, HBA 8, HBD 4, PSA 116.99, QED 0.49
Compound (SMILES): Cn1cc(Nc2ncc(C(F)(F)F)c(Nc3ccccc3C(N)=O)n2)cn1
InChIKey: TWTUUCKVMANLPL-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 377.33, ALogP 2.82, HBA 7, HBD 3, PSA 110.75, QED 0.63
Compound (SMILES): Cn1cc(Nc2ncc(Cl)c(N[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3C(N)=O)n2)cn1
InChIKey: NJEJIUSXRRPGIL-FIDNZITISA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 361.84, ALogP 1.92, HBA 7, HBD 3, PSA 110.75, QED 0.75
Compound (SMILES): Cn1cc(Nc2ncc(Cl)c(N[C@H]3[C@H]4CC[C@H](C4)[C@H]3C(N)=O)n2)cn1
InChIKey: NJEJIUSXRRPGIL-DTVLGXAZSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 361.84, ALogP 1.92, HBA 7, HBD 3, PSA 110.75, QED 0.75
Compound (SMILES): Cn1cc(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4CC[C@H]3O4)n2)cn1
InChIKey: SCMNVDCXNVNNAF-WHOHXGKFSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 363.81, ALogP 1.05, HBA 8, HBD 3, PSA 119.98, QED 0.73
Compound (SMILES): Cn1cc(Nc2ncc(Cl)c(N[C@@H]3CCCC[C@@H]3C(N)=O)n2)cn1
InChIKey: SRYOUBCWZIVZBY-CMPLNLGQSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 349.83, ALogP 2.06, HBA 7, HBD 3, PSA 110.75, QED 0.76
Compound (SMILES): Cn1cc(Nc2ncc(Cl)c(N[C@@H]3CCC[C@@H]3C(N)=O)n2)cn1
InChIKey: ZHZCSRZWFSLVJK-GXSJLCMTSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 335.8, ALogP 1.67, HBA 7, HBD 3, PSA 110.75, QED 0.77
Compound (SMILES): Cn1cc(Nc2ncc(Cl)c(N[C@@H]3CC[C@@H]3C(N)=O)n2)cn1
InChIKey: PLJWNSJCDIUAGM-WCBMZHEXSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 321.77, ALogP 1.28, HBA 7, HBD 3, PSA 110.75, QED 0.76
Compound (SMILES): CCn1cc(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)cn1
InChIKey: WBVVEHDODCFLBV-XXSPCDMZSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 373.85, ALogP 2.18, HBA 7, HBD 3, PSA 110.75, QED 0.67
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cnn(Cc4ccccc4)c3)ncc2Cl)[C@H]2C=C[C@@H]1C2
InChIKey: ZGMGZBILRTWEQE-LVFSCSRESA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 435.92, ALogP 3.21, HBA 7, HBD 3, PSA 110.75, QED 0.49
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cnn(CCO)c3)ncc2Cl)[C@H]2C=C[C@@H]1C2
InChIKey: SFXBHFZUSIUICI-XXSPCDMZSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 389.85, ALogP 1.15, HBA 8, HBD 4, PSA 130.98, QED 0.52
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cnn(CC(=O)O)c3)ncc2Cl)[C@H]2C=C[C@@H]1C2
InChIKey: QYQLAHVYGBJXDH-OBPYKSBLSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 403.83, ALogP 1.24, HBA 8, HBD 4, PSA 148.05, QED 0.5
Compound (SMILES): NC(=O)Cn1cc(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)cn1
InChIKey: MENUIGPUGBMCMV-OBPYKSBLSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 402.85, ALogP 0.64, HBA 8, HBD 4, PSA 153.84, QED 0.5
Compound (SMILES): CNC(=O)Cn1cc(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)cn1
InChIKey: NUPQKBHSBNJYIP-KTJYFRGRSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 416.87, ALogP 0.9, HBA 8, HBD 4, PSA 139.85, QED 0.49
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cnn(CCN4CCOCC4)c3)ncc2Cl)[C@H]2C=C[C@@H]1C2
InChIKey: VWNWNXCVJAUZBJ-IDCJVQTKSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 458.95, ALogP 1.49, HBA 9, HBD 3, PSA 123.22, QED 0.51
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cnn(C4CCNCC4)c3)ncc2Cl)[C@H]2C=C[C@@H]1C2
InChIKey: RAVOJQLJGOGZMT-FCLUMBPUSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 428.93, ALogP 2.08, HBA 8, HBD 4, PSA 122.78, QED 0.52
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cnn([C@@H]4CCCNC4)c3)ncc2Cl)[C@H]2C=C[C@@H]1C2
InChIKey: NUIGAOCWJPYVEO-BEANVFONSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 428.93, ALogP 2.08, HBA 8, HBD 4, PSA 122.78, QED 0.52
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cnn(C[C@H]4CCCN4)c3)ncc2Cl)[C@H]2C=C[C@@H]1C2
InChIKey: NZSZVQMHSLFGDA-BBAXIROVSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 428.93, ALogP 1.91, HBA 8, HBD 4, PSA 122.78, QED 0.5
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2ccc(S(N)(=O)=O)cc2)s1
InChIKey: ZASMRPOKAYRYIC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant GST-tagged PI3K p110alpha using [32P]ATP after 60 mins by scintillation proximity assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 311.39, ALogP 1.72, HBA 5, HBD 2, PSA 102.15, QED 0.9
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2ccc(S(C)(=O)=O)cc2)s1
InChIKey: CDPSHQONYNLIBI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant GST-tagged PI3K p110alpha using [32P]ATP after 60 mins by scintillation proximity assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 310.4, ALogP 2.48, HBA 5, HBD 1, PSA 76.13, QED 0.94
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2ccc(S(C)(=O)=O)c(Cl)c2)s1
InChIKey: JKTIFEDMWIOIIM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant GST-tagged PI3K p110alpha using [32P]ATP after 60 mins by scintillation proximity assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 344.85, ALogP 3.13, HBA 5, HBD 1, PSA 76.13, QED 0.93
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2ccc(S(C)(=O)=O)c(Br)c2)s1
InChIKey: CPDASYVBDNZTSW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant GST-tagged PI3K p110alpha using [32P]ATP after 60 mins by scintillation proximity assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 389.3, ALogP 3.24, HBA 5, HBD 1, PSA 76.13, QED 0.87
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2ccc(S(C)(=O)=O)c(F)c2)s1
InChIKey: BNPONKLNSVKAJY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant GST-tagged PI3K p110alpha using [32P]ATP after 60 mins by scintillation proximity assay
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 328.39, ALogP 2.62, HBA 5, HBD 1, PSA 76.13, QED 0.94
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2ccc(S(C)(=O)=O)c(C#N)c2)s1
InChIKey: UNPCEUDDZMOCCV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant GST-tagged PI3K p110alpha using [32P]ATP after 60 mins by scintillation proximity assay
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 335.41, ALogP 2.35, HBA 6, HBD 1, PSA 99.92, QED 0.93
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2ccc(S(C)(=O)=O)c(C(F)(F)F)c2)s1
InChIKey: WYSQFPDONBSMIQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant GST-tagged PI3K p110alpha using [32P]ATP after 60 mins by scintillation proximity assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 378.4, ALogP 3.5, HBA 5, HBD 1, PSA 76.13, QED 0.89
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2ccc(-n3cccn3)cc2)s1
InChIKey: QLEVPCMTGKFOAI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant GST-tagged PI3K p110alpha using [32P]ATP after 60 mins by scintillation proximity assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 298.37, ALogP 3.26, HBA 5, HBD 1, PSA 59.81, QED 0.81
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2ccc(C(C)=O)cc2)s1
InChIKey: OZUSDWCWJBOURA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant GST-tagged PI3K p110alpha using [32P]ATP after 60 mins by scintillation proximity assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 274.35, ALogP 3.28, HBA 4, HBD 1, PSA 59.06, QED 0.87
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: GOGGLHLMEJTXOK-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant GST-tagged PI3K p110alpha using [32P]ATP after 60 mins by scintillation proximity assay
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 408.51, ALogP 2, HBA 6, HBD 2, PSA 122.46, QED 0.8
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccc(S(C)(=O)=O)c(F)c1
InChIKey: QYQCPRXWGNJKFL-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant GST-tagged PI3K p110alpha using [32P]ATP after 60 mins by scintillation proximity assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 426.5, ALogP 2.14, HBA 6, HBD 2, PSA 122.46, QED 0.78
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccc(S(C)(=O)=O)c(C(F)(F)F)c1
InChIKey: YLEDQBBRVSCHOM-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant GST-tagged PI3K p110alpha using [32P]ATP after 60 mins by scintillation proximity assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 476.5, ALogP 3.02, HBA 6, HBD 2, PSA 122.46, QED 0.7
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccc(-n2cccn2)cc1
InChIKey: CKUSCWLPGIBNJZ-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant GST-tagged PI3K p110alpha using [32P]ATP after 60 mins by scintillation proximity assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 396.48, ALogP 2.79, HBA 6, HBD 2, PSA 106.14, QED 0.71
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)Nc1nc2ccc(-c3cnc(N)c(C(F)(F)F)c3)cc2s1
InChIKey: BUYUSMTYAYHWLC-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant GST-tagged PI3K p110alpha by KinaseGlo assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 450.45, ALogP 3.44, HBA 6, HBD 3, PSA 127.23, QED 0.56
Compound (SMILES): Cc1cc(NC(=O)CCNC(=O)Nc2nc(C)c(-c3ccc(S(C)(=O)=O)c(F)c3)s2)no1
InChIKey: QZJWXISXKGWWBT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant GST-tagged PI3K p110alpha using [32P]ATP after 60 mins by scintillation proximity assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 481.53, ALogP 3.11, HBA 8, HBD 3, PSA 143.29, QED 0.47
Compound (SMILES): Cc1nc(NC(=O)NCCC(=O)OC(C)(C)C)sc1-c1ccc(S(C)(=O)=O)c(F)c1
InChIKey: UGXHPLJCSWLUIK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant GST-tagged PI3K p110alpha using [32P]ATP after 60 mins by scintillation proximity assay
Measurement: Ki = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 457.55, ALogP 3.51, HBA 7, HBD 2, PSA 114.46, QED 0.64
Compound (SMILES): CC(=O)c1ccc(-c2sc(NC(=O)NCCC(=O)NC(C)(C)C)nc2C)cc1
InChIKey: IUPXLLWDLOWEBR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant GST-tagged PI3K p110alpha using [32P]ATP after 60 mins by scintillation proximity assay
Measurement: Ki = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 402.52, ALogP 3.75, HBA 5, HBD 3, PSA 100.19, QED 0.64