lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)Nc1nc2c(Cc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCC(C)CC1
InChIKey: AWCQDWUIVITOIN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 498, ALogP 5.03, HBA 6, HBD 1, PSA 80.24, QED 0.33
Compound (SMILES): C=CC(=O)Cc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: AQMRDIZFWYYMBQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 0.912 nM (pChEMBL 9.039999961853027)
Descriptors: MW 369.22, ALogP 3.83, HBA 5, HBD 1, PSA 67.77, QED 0.69
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(O)cc3)C[C@@]21C
InChIKey: ZVKZIGUVBDEZPL-YEEPMTPTSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity after 48 hrs
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 402.53, ALogP 5.05, HBA 3, HBD 2, PSA 57.53, QED 0.65
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(OCCCCCCCCCBr)cc3)C[C@@]21C
InChIKey: GQCDQIIOUJFRSR-ROUCXSTQSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity after 48 hrs
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 607.67, ALogP 8.84, HBA 3, HBD 1, PSA 46.53, QED 0.16
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCC)cc3)C[C@@]21C
InChIKey: UVOYTZLUSNLFCD-PABOLRIOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity after 48 hrs
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 457.66, ALogP 6.19, HBA 3, HBD 1, PSA 40.54, QED 0.55
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCCC)cc3)C[C@@]21C
InChIKey: UHRDSPGREWBOFB-FMHBTXFXSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity after 48 hrs
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 499.74, ALogP 7.36, HBA 3, HBD 1, PSA 40.54, QED 0.31
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCCCCCC)cc3)C[C@@]21C
InChIKey: WWMRNGPAVKCFBX-CVXAHBFTSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity after 48 hrs
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 541.82, ALogP 8.53, HBA 3, HBD 1, PSA 40.54, QED 0.24
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1nc2ccccc2s1
InChIKey: YMPQFKRHAIWZFT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.31, ALogP 2.59, HBA 8, HBD 1, PSA 124.57, QED 0.43
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])o2)c1
InChIKey: ZREXMXJSOWYAPO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.37, ALogP 1.23, HBA 8, HBD 1, PSA 149.06, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])o2)cc1S(=O)(=O)N1CCCCCC1
InChIKey: YYSYNFNXUCDHMV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 465.48, ALogP 2.86, HBA 8, HBD 1, PSA 149.06, QED 0.37
Compound (SMILES): O=C(Nc1cccc(OCc2ccc(-c3ccc(F)cc3)cc2)c1)C1CCNCC1
InChIKey: NEDAHCJZNMEXLO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by amydolitic assay
Measurement: Ki = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 404.49, ALogP 5.01, HBA 3, HBD 2, PSA 50.36, QED 0.61
Compound (SMILES): O=C(Nc1cccc(OCc2ccc(-c3cccc(F)c3)cc2)c1)C1CCNCC1
InChIKey: MYLMTYUHSBHMEV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by amydolitic assay
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 404.49, ALogP 5.01, HBA 3, HBD 2, PSA 50.36, QED 0.61
Compound (SMILES): O=C(Nc1cccc(OCc2ccc(-c3ccccc3F)cc2)c1)C1CCNCC1
InChIKey: RPKXVSOSKSHJPS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by amydolitic assay
Measurement: Ki = 767 nM (pChEMBL 6.119999885559082)
Descriptors: MW 404.49, ALogP 5.01, HBA 3, HBD 2, PSA 50.36, QED 0.61
Compound (SMILES): O=C(Nc1cccc(OCc2ccc(-c3ccc(F)cc3F)cc2)c1)C1CCNCC1
InChIKey: DKBXALXLCHJXLR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by amydolitic assay
Measurement: Ki = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 422.48, ALogP 5.15, HBA 3, HBD 2, PSA 50.36, QED 0.58
Compound (SMILES): COc1cc(-c2nc(NCc3ccccn3)ncc2C(=O)NCCOc2ccccc2)cc(OC)c1OC
InChIKey: BDDFGRUDUYYFFC-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium-sensing receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 515.57, ALogP 3.99, HBA 9, HBD 2, PSA 116.72, QED 0.27
Compound (SMILES): COc1cc(-c2nc(NCc3ccc4c(c3)OCO4)ncc2C(=O)NCCOc2ccccc2)cc(OC)c1OC
InChIKey: VMRDOTPQGOMFPL-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium-sensing receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 558.59, ALogP 4.32, HBA 10, HBD 2, PSA 122.29, QED 0.24
Compound (SMILES): COc1cccc(CNc2ncc(C(=O)NCCOc3ccccc3)c(-c3cc(OC)c(OC)c(OC)c3)n2)c1
InChIKey: CCPOBAPYMSUPCT-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium-sensing receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 544.61, ALogP 4.6, HBA 9, HBD 2, PSA 113.06, QED 0.23
Compound (SMILES): COc1ccc(CNc2ncc(C(=O)NCCOc3ccccc3)c(-c3cc(OC)c(OC)c(OC)c3)n2)cc1
InChIKey: CLINIMPOUCLOTA-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium-sensing receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 544.61, ALogP 4.6, HBA 9, HBD 2, PSA 113.06, QED 0.23
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc2ccccc2c1
InChIKey: XZQMGGFIVXLGME-PTSROERVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu-opioid receptor expressed in HEK293 cells coexpressing delta6-Galphaqi4-myr assessed as induction of intracellular calcium flux after 48 hrs by FLIPR assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 496.61, ALogP 3.91, HBA 5, HBD 3, PSA 82.03, QED 0.51
Compound (SMILES): CCc1ccc(/C=C2\SC(=S)NC2=O)cc1
InChIKey: SVXDHPADAXBMFB-YFHOEESVSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Binding affinity to recombinant full-length N-terminal hexahistidine-tagged c-Myc (353 to 437 residues) bHLH-ZIP domain (unknown origin) expressed in Escherichia coli BL21 DE3 (pLysS) by fluorescence polarization assay
Measurement: Kd = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 249.36, ALogP 2.74, HBA 3, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)N(C)Cc2ccccc2)cc1OC
InChIKey: WYRVNRWVHSLADF-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of OX1 receptor
Measurement: IC50 = 2008 nM (pChEMBL 5.699999809265137)
Descriptors: MW 504.63, ALogP 4.52, HBA 6, HBD 0, PSA 60.47, QED 0.4
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)N2CCc3ccccc3C2)cc1OC
InChIKey: COBNBIAOBJLGQO-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of OX1 receptor
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 516.64, ALogP 4.45, HBA 6, HBD 0, PSA 60.47, QED 0.44
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)NCc2ccccn2)cc1OC
InChIKey: KEWALFLCFJBWCO-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of OX1 receptor
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 491.59, ALogP 3.57, HBA 7, HBD 1, PSA 82.15, QED 0.46
Compound (SMILES): COc1ccc(-c2ssc(=O)c2-c2ccc(OC)cc2)cc1
InChIKey: HXHFMMHFTDDRIF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O62664
Assay: Inhibition of COX1 in bovine platelets assessed as formation of 12-hydroxyheptadecatrienoic acid by HPLC
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 330.43, ALogP 4.52, HBA 5, HBD 0, PSA 35.53, QED 0.66
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)NC2CCc3ccccc32)cc1OC
InChIKey: SGHBDLOMRUXKQF-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of OX1 receptor
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 516.64, ALogP 4.67, HBA 6, HBD 1, PSA 69.26, QED 0.45
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)NC2Cc3ccccc3C2)cc1OC
InChIKey: RLJVDLOZEWOSAC-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of OX1 receptor
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 516.64, ALogP 4.15, HBA 6, HBD 1, PSA 69.26, QED 0.46
Compound (SMILES): COc1ccc2c(c1)C(NC(=O)CN1CCc3cc(OC)c(OC)cc3C1Cc1ccc(OC)c(OC)c1)CC2
InChIKey: JWMZPZFSAXVGMK-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of OX1 receptor
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 546.66, ALogP 4.68, HBA 7, HBD 1, PSA 78.49, QED 0.4
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(O)cc1
InChIKey: RAYIDZVPIAJJPF-YVMONPNESA-N
Target: Arylamine N-acetyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18440
Assay: Inhibition of human recombinant NAT1 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 237.31, ALogP 1.88, HBA 4, HBD 2, PSA 49.33, QED 0.58
Compound (SMILES): Cc1c(Cl)sn(-c2ccccc2)c1=O
InChIKey: JNCDGOSPGVCRPQ-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of GST-fused recombinant HAT PCAF expressed in Escherichia coli by filter assay
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 225.7, ALogP 2.86, HBA 3, HBD 0, PSA 22, QED 0.73
Compound (SMILES): COc1cccc(C(=O)Nc2ccccc2-c2cn3c(CN4CCNCC4)csc3n2)c1
InChIKey: FXNUSBGUIMZVRS-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Activation of N-terminal His6-tagged SIRT1 (156 to 664 amino acid residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using ac-RHKKac-AMC as substrate after 45 mins by fluorometric analysis
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 447.56, ALogP 3.73, HBA 7, HBD 2, PSA 70.9, QED 0.47
Compound (SMILES): CS(=O)(=O)CCNCCCCOc1ccc2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c2c1
InChIKey: FMKJJNOFXVDHKH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 562.67, ALogP 4.7, HBA 9, HBD 2, PSA 111.03, QED 0.2
Compound (SMILES): O=C(Nc1ccccc1-c1cn2c(CN3CCNCC3)csc2n1)c1cnc2ccccc2c1
InChIKey: HUPWJKZBMGOXCR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Activation of N-terminal His6-tagged SIRT1 (156 to 664 amino acid residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using ac-RHKKac-AMC as substrate after 45 mins by fluorometric analysis
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 468.59, ALogP 4.27, HBA 7, HBD 2, PSA 74.56, QED 0.4
Compound (SMILES): O=C(Nc1ccccc1-c1cn2c(CN3CCNCC3)csc2n1)c1cccc2cccnc12
InChIKey: VAPYSVUINMXRQS-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Activation of N-terminal His6-tagged SIRT1 (156 to 664 amino acid residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using ac-RHKKac-AMC as substrate after 45 mins by fluorometric analysis
Measurement: EC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 468.59, ALogP 4.27, HBA 7, HBD 2, PSA 74.56, QED 0.4
Compound (SMILES): C=CC(=O)C(C)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: NRTDESOZDQQZNE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 0.1698 nM (pChEMBL 9.770000457763672)
Descriptors: MW 383.25, ALogP 4.39, HBA 5, HBD 1, PSA 67.77, QED 0.66
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCO)cc3)C[C@@]21C
InChIKey: WWIWFHZHCWWQLB-PABOLRIOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity after 48 hrs
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 473.66, ALogP 5.16, HBA 4, HBD 2, PSA 60.77, QED 0.58
Compound (SMILES): CN(C)c1ccc(NC(=O)Nc2ccnc3c(F)ccc(F)c23)cc1
InChIKey: AZFKSWSBVCFBCG-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to OX1 receptor
Measurement: Kd = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 342.35, ALogP 4.22, HBA 3, HBD 2, PSA 57.26, QED 0.75
Compound (SMILES): O=C(Nc1cccc(OCc2ccc(-c3cccc(F)c3F)cc2)c1)C1CCNCC1
InChIKey: GUCPFZUETPFUGK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by amydolitic assay
Measurement: Ki = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 422.48, ALogP 5.15, HBA 3, HBD 2, PSA 50.36, QED 0.58
Compound (SMILES): COc1cc(-c2nc(NCc3cccc(Cl)c3)ncc2C(=O)NCCOc2ccccc2)cc(OC)c1OC
InChIKey: PPGJXQJJPCTCCH-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium-sensing receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 549.03, ALogP 5.24, HBA 8, HBD 2, PSA 103.83, QED 0.23
Compound (SMILES): CNC1CCCC1CN[C@H](C(=O)N1CCc2cc(OC)c(OC)cc2C1)C(C)(C)C
InChIKey: CUGHDZYIPPUBTP-RKOYOZNISA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 417.59, ALogP 2.98, HBA 5, HBD 2, PSA 62.83, QED 0.71
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)NCc2cccnc2)cc1OC
InChIKey: QXTAWNHYFDPOOV-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of OX1 receptor
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 491.59, ALogP 3.57, HBA 7, HBD 1, PSA 82.15, QED 0.46
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)NCc2ccncc2)cc1OC
InChIKey: LVMFRJZEFUGGFU-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of OX1 receptor
Measurement: IC50 = 1138 nM (pChEMBL 5.940000057220459)
Descriptors: MW 491.59, ALogP 3.57, HBA 7, HBD 1, PSA 82.15, QED 0.46
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)NCc2ccno2)cc1OC
InChIKey: YJHYFEBHYQUJOB-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of OX1 receptor
Measurement: IC50 = 731 nM (pChEMBL 6.139999866485596)
Descriptors: MW 481.55, ALogP 3.17, HBA 8, HBD 1, PSA 95.29, QED 0.47
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)N(C)C2CCCCC2)cc1OC
InChIKey: BADLGKGMDLCRRC-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of OX1 receptor
Measurement: IC50 = 1565 nM (pChEMBL 5.800000190734863)
Descriptors: MW 496.65, ALogP 4.65, HBA 6, HBD 0, PSA 60.47, QED 0.5
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccccc1)N(CC(=O)NC1CCc3ccccc31)CC2
InChIKey: AOHGDIAKNFOWEK-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of OX1 receptor
Measurement: IC50 = 4464 nM (pChEMBL 5.349999904632568)
Descriptors: MW 456.59, ALogP 4.65, HBA 4, HBD 1, PSA 50.8, QED 0.56
Compound (SMILES): COc1cccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)NC2CCc3ccccc32)c1
InChIKey: IHIKZZHKYNNQTE-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of OX1 receptor
Measurement: IC50 = 1113 nM (pChEMBL 5.949999809265137)
Descriptors: MW 486.61, ALogP 4.66, HBA 5, HBD 1, PSA 60.03, QED 0.5
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)NC2CCc3ccccc32)cc1
InChIKey: KZVKGPJADMQNID-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of OX1 receptor
Measurement: IC50 = 1182 nM (pChEMBL 5.929999828338623)
Descriptors: MW 486.61, ALogP 4.66, HBA 5, HBD 1, PSA 60.03, QED 0.5
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc3c(c1)OCO3)N(CC(=O)NC1CCc3ccccc31)CC2
InChIKey: PSMVBRYVVNJIGG-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of OX1 receptor
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 500.6, ALogP 4.38, HBA 6, HBD 1, PSA 69.26, QED 0.52
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccccc1-c1cn2c(CN3CCNCC3)csc2n1
InChIKey: YOUWCQRHYWCNRK-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Activation of N-terminal His6-tagged SIRT1 (156 to 664 amino acid residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using ac-RHKKac-AMC as substrate after 45 mins by fluorometric analysis
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 431.57, ALogP 3.65, HBA 6, HBD 2, PSA 61.67, QED 0.49
Compound (SMILES): O=C(Nc1ccccc1-c1cn2c(CN3CCNCC3)csc2n1)c1ccccc1
InChIKey: ZLNFAMMGUQUQCT-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Activation of N-terminal His6-tagged SIRT1 (156 to 664 amino acid residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using ac-RHKKac-AMC as substrate after 45 mins by fluorometric analysis
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 417.54, ALogP 3.72, HBA 6, HBD 2, PSA 61.67, QED 0.52
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2-c2cn3c(CN4CCNCC4)csc3n2)c(OC)c1
InChIKey: ROFYGYWKRNQBFT-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Activation of N-terminal His6-tagged SIRT1 (156 to 664 amino acid residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using ac-RHKKac-AMC as substrate after 45 mins by fluorometric analysis
Measurement: EC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 477.59, ALogP 3.74, HBA 8, HBD 2, PSA 80.13, QED 0.42
Compound (SMILES): O=C(Nc1ccccc1-c1cn2c(CN3CCNCC3)csc2n1)c1ccc2ccccc2n1
InChIKey: RWUXOGXQRRANQQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Activation of N-terminal His6-tagged SIRT1 (156 to 664 amino acid residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using ac-RHKKac-AMC as substrate after 45 mins by fluorometric analysis
Measurement: EC50 = 990 nM (pChEMBL 6)
Descriptors: MW 468.59, ALogP 4.27, HBA 7, HBD 2, PSA 74.56, QED 0.4
Compound (SMILES): O=C(Nc1ccccc1-c1cn2c(CN3CCNCC3)csc2n1)c1cc2ccccc2o1
InChIKey: YWXBDOBCMGWUJK-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Activation of N-terminal His6-tagged SIRT1 (156 to 664 amino acid residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using ac-RHKKac-AMC as substrate after 45 mins by fluorometric analysis
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 457.56, ALogP 4.47, HBA 7, HBD 2, PSA 74.81, QED 0.41
Compound (SMILES): O=C(Nc1ccccc1-c1cn2c(CN3CCNCC3)csc2n1)c1ccc2occc2c1
InChIKey: UUOJVPAJTHTHFQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Activation of N-terminal His6-tagged SIRT1 (156 to 664 amino acid residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using ac-RHKKac-AMC as substrate after 45 mins by fluorometric analysis
Measurement: EC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 457.56, ALogP 4.47, HBA 7, HBD 2, PSA 74.81, QED 0.41
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)C(Cc1ccccc1)C(=O)c1cc(Cl)cc(Cl)c1)CC2
InChIKey: WJWAVTWCDWTTCP-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 498.41, ALogP 5.64, HBA 4, HBD 0, PSA 55.84, QED 0.31
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)NCc2ccccc2)cc1OC
InChIKey: FYSUZYYFUUADES-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of OX1 receptor
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 490.6, ALogP 4.18, HBA 6, HBD 1, PSA 69.26, QED 0.46
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)Nc2ccccc2)cc1OC
InChIKey: RLFWDBHTXGQMCU-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of OX1 receptor
Measurement: IC50 = 4771 nM (pChEMBL 5.320000171661377)
Descriptors: MW 476.57, ALogP 4.5, HBA 6, HBD 1, PSA 69.26, QED 0.49
Compound (SMILES): COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2CC(=O)NCCc2ccccc2)cc1OC
InChIKey: YVHFWLYZVUCPFZ-VWLOTQADSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of OX1 receptor
Measurement: IC50 = 3138 nM (pChEMBL 5.5)
Descriptors: MW 504.63, ALogP 4.22, HBA 6, HBD 1, PSA 69.26, QED 0.42
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)NC(C)c2ccccc2)cc1OC
InChIKey: BPPYYMZLRANARW-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of OX1 receptor
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 504.63, ALogP 4.74, HBA 6, HBD 1, PSA 69.26, QED 0.43
Compound (SMILES): Cc1ccc(C(/C=C/c2cccs2)=N\Nc2nc3ccccc3c(=O)n2C)cc1
InChIKey: RRJJOCSKOKRUSQ-BDVGNSTOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate after 60 mins by residual activity plot
Measurement: IC50 = 33160 nM (pChEMBL 4.480000019073486)
Descriptors: MW 400.51, ALogP 4.83, HBA 6, HBD 1, PSA 59.28, QED 0.39
Compound (SMILES): Cn1c(N/N=C(/C=C/c2cccs2)c2ccc(Cl)cc2)nc2ccccc2c1=O
InChIKey: HUFCEAKJRIKLJE-GOBCUEOZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate after 60 mins by Lineweaver-Burke plot
Measurement: Ki = 28160 nM (pChEMBL 4.550000190734863)
Descriptors: MW 420.93, ALogP 5.18, HBA 6, HBD 1, PSA 59.28, QED 0.36
Compound (SMILES): COc1ccc(C(/C=C/c2cccs2)=N\Nc2nc3ccccc3c(=O)n2C)cc1
InChIKey: KDJIWGIFUOWQIB-BDVGNSTOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate after 60 mins by residual activity plot
Measurement: IC50 = 27180 nM (pChEMBL 4.570000171661377)
Descriptors: MW 416.51, ALogP 4.53, HBA 7, HBD 1, PSA 68.51, QED 0.37
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@](C)(CC(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: SMORGKKVUWCVPK-XMMPIXPASA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 419.48, ALogP 3.76, HBA 5, HBD 2, PSA 91.76, QED 0.47
Compound (SMILES): Cc1cc(COc2ccc([C@]3(N)CCN([C@H](CC(C)C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: QVNZBDLTUKCPGJ-SHQCIBLASA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 476.58, ALogP 3.43, HBA 6, HBD 3, PSA 117.78, QED 0.34
Compound (SMILES): Cc1cc(OCc2ccc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: VMQGJUBJOLUGES-PMACEKPBSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 433.51, ALogP 4.37, HBA 5, HBD 3, PSA 100.55, QED 0.4
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccccc3)ssc2=O)cc1
InChIKey: WYJQMNFFXUBCFF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O62664
Assay: Inhibition of COX1 in bovine platelets assessed as formation of 12-hydroxyheptadecatrienoic acid by HPLC
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 348.47, ALogP 3.91, HBA 5, HBD 0, PSA 51.21, QED 0.67
Compound (SMILES): CC1(C)Oc2ccc(C#N)cc2[C@@H](Nc2nc(=O)c3cc(Cl)ccc3[nH]2)[C@@H]1O
InChIKey: AYPWXHGLNPLZDC-SJORKVTESA-N
Target: ATP-binding cassette sub-family C member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: O60706
Assay: Channel opening activity at SUR2B/Kir6.2 potassium ATP channel in human TE671 cells assessed as isometric force by FLIPR
Measurement: EC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 396.83, ALogP 3.13, HBA 6, HBD 3, PSA 111.03, QED 0.61
Compound (SMILES): CCOc1ccc2[nH]c(S[C@@H]3c4cc(C#N)ccc4OC(C)(C)[C@H]3O)nc2c1
InChIKey: DYBFCWUMAUKLKZ-MOPGFXCFSA-N
Target: ATP-binding cassette sub-family C member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: O60706
Assay: Channel opening activity at SUR2B/Kir6.2 potassium ATP channel in human TE671 cells assessed as isometric force by FLIPR
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 395.48, ALogP 4.2, HBA 6, HBD 2, PSA 91.16, QED 0.69
Compound (SMILES): CC1(C)Oc2ccc(C#N)cc2[C@@H](Sc2nc3cc(F)ccc3[nH]2)[C@@H]1O
InChIKey: UGDZHIHTHCQYKA-SJORKVTESA-N
Target: ATP-binding cassette sub-family C member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: O60706
Assay: Channel opening activity at SUR2B/Kir6.2 potassium ATP channel in human TE671 cells assessed as isometric force by FLIPR
Measurement: EC50 = 8440 nM (pChEMBL 5.070000171661377)
Descriptors: MW 369.42, ALogP 3.94, HBA 5, HBD 2, PSA 81.93, QED 0.71
Compound (SMILES): O=c1ccsn1-c1cc(F)c(F)c(F)c1
InChIKey: XIAFGGOZQFZYQD-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of GST-fused recombinant HAT PCAF expressed in Escherichia coli by filter assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 231.2, ALogP 2.32, HBA 3, HBD 0, PSA 22, QED 0.69
Compound (SMILES): O=c1ccsn1-c1cccc(Cl)c1F
InChIKey: FLVXYAGCEOJNQC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) using L-tryptophan substrate incubated for 60 mins by HPLC
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 229.66, ALogP 2.69, HBA 3, HBD 0, PSA 22, QED 0.74
Compound (SMILES): C=C(C)C(=O)Cc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: AIGYSQMRSKIHTM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 383.25, ALogP 4.22, HBA 5, HBD 1, PSA 67.77, QED 0.67
Compound (SMILES): C=C(C)C(=O)Cc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: MFXURWGDBDQWBQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 1.202 nM (pChEMBL 8.920000076293945)
Descriptors: MW 382.26, ALogP 4.82, HBA 4, HBD 1, PSA 54.88, QED 0.64
Compound (SMILES): C/C=C/C(=O)Cc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: HHNDBIRJOUXEKG-DUXPYHPUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 383.25, ALogP 4.22, HBA 5, HBD 1, PSA 67.77, QED 0.67
Compound (SMILES): C/C=C/C(=O)Cc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: CKKXVDUFLGRWTH-DUXPYHPUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 0.5495 nM (pChEMBL 9.260000228881836)
Descriptors: MW 382.26, ALogP 4.82, HBA 4, HBD 1, PSA 54.88, QED 0.64
Compound (SMILES): O=C(/C=C\Cl)Cc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: VNDBFVRCUNHPOE-PLNGDYQASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 0.6918 nM (pChEMBL 9.15999984741211)
Descriptors: MW 403.67, ALogP 4.4, HBA 5, HBD 1, PSA 67.77, QED 0.64
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCCCO)cc3)C[C@@]21C
InChIKey: SDRSOIXGIVEZMG-FMHBTXFXSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity after 48 hrs
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 515.74, ALogP 6.33, HBA 4, HBD 2, PSA 60.77, QED 0.31
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCCC4OCCO4)cc3)C[C@@]21C
InChIKey: RXBCIQKTFIEBFN-ONBGVYQJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity after 48 hrs
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 557.78, ALogP 6.71, HBA 5, HBD 1, PSA 59, QED 0.28
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCCC=O)cc3)C[C@@]21C
InChIKey: BJQITMRJFUZTCZ-FMHBTXFXSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity after 48 hrs
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 513.72, ALogP 6.54, HBA 4, HBD 1, PSA 57.61, QED 0.24
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCC(=O)O)cc3)C[C@@]21C
InChIKey: HAQSVYQDRBJCHW-MJBQOYBXSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity after 48 hrs
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 487.64, ALogP 5.25, HBA 4, HBD 2, PSA 77.84, QED 0.55
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCCC(=O)O)cc3)C[C@@]21C
InChIKey: VETSLXUNGBDAPY-BWQSSOLDSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity after 48 hrs
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 529.72, ALogP 6.42, HBA 4, HBD 2, PSA 77.84, QED 0.3
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCCCCC(=O)O)cc3)C[C@@]21C
InChIKey: MOMUOZHPMJSJOU-ONBGVYQJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity after 48 hrs
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 557.78, ALogP 7.2, HBA 4, HBD 2, PSA 77.84, QED 0.23
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCCCCCCCC(=O)O)cc3)C[C@@]21C
InChIKey: VPSDIRLJTITRGX-JINSHIHVSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity after 48 hrs
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 599.86, ALogP 8.37, HBA 4, HBD 2, PSA 77.84, QED 0.18
Compound (SMILES): O=C(Nc1cccc(OCc2ccc(-c3cc(F)ccc3F)cc2)c1)C1CCNCC1
InChIKey: DNECXSXCEQHLFE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by amydolitic assay
Measurement: Ki = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 422.48, ALogP 5.15, HBA 3, HBD 2, PSA 50.36, QED 0.58
Compound (SMILES): O=C(Nc1cccc(OCc2ccc(-c3c(F)cccc3F)cc2)c1)C1CCNCC1
InChIKey: AISRATAGUWTQGV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by amydolitic assay
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 422.48, ALogP 5.15, HBA 3, HBD 2, PSA 50.36, QED 0.58
Compound (SMILES): O=C(Nc1cccc(OCc2ccc(-c3cc(F)cc(F)c3)cc2)c1)C1CCNCC1
InChIKey: FSUQHIRPYCSKNJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by amydolitic assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 422.48, ALogP 5.15, HBA 3, HBD 2, PSA 50.36, QED 0.58
Compound (SMILES): O=C(Nc1cccc(OCc2ccc(-c3c(F)cc(F)cc3F)cc2)c1)C1CCNCC1
InChIKey: WLQYOEWLVPBLRE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by amydolitic assay
Measurement: Ki = 9470 nM (pChEMBL 5.019999980926514)
Descriptors: MW 440.47, ALogP 5.29, HBA 3, HBD 2, PSA 50.36, QED 0.55
Compound (SMILES): COc1cc(-c2nc(NCc3ccccc3C)ncc2C(=O)NCCOc2ccccc2)cc(OC)c1OC
InChIKey: ZBOZUWKYQJFQMH-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium-sensing receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 528.61, ALogP 4.9, HBA 8, HBD 2, PSA 103.83, QED 0.25
Compound (SMILES): COc1cc(-c2nc(NCc3ccccc3Cl)ncc2C(=O)NCCOc2ccccc2)cc(OC)c1OC
InChIKey: RSJCDOJYOCUPIO-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium-sensing receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 549.03, ALogP 5.24, HBA 8, HBD 2, PSA 103.83, QED 0.23
Compound (SMILES): COc1cc(-c2nc(N(C)Cc3ccccc3)ncc2C(=O)NCCOc2ccccc2)cc(OC)c1OC
InChIKey: PPXZFMRUTAQVCT-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium-sensing receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 528.61, ALogP 4.61, HBA 8, HBD 1, PSA 95.04, QED 0.27
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O.O.O.O
InChIKey: RXDALBZNGVATNY-CWLIKTDRSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 349.41, ALogP 0.32, HBA 5, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): Cc1ccc(C(/C=C/c2ccco2)=N\Nc2nc3ccccc3c(=O)n2C)cc1
InChIKey: SFXLADWDACTZFU-BDVGNSTOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate after 60 mins by residual activity plot
Measurement: IC50 = 90800 nM (pChEMBL 4.039999961853027)
Descriptors: MW 384.44, ALogP 4.36, HBA 6, HBD 1, PSA 72.42, QED 0.41
Compound (SMILES): Cn1c(N/N=C(/C=C/c2ccco2)c2ccc(Cl)cc2)nc2ccccc2c1=O
InChIKey: XVUMYMUVIXBAPA-GOBCUEOZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate after 60 mins by Lineweaver-Burke plot
Measurement: Ki = 80130 nM (pChEMBL 4.099999904632568)
Descriptors: MW 404.86, ALogP 4.71, HBA 6, HBD 1, PSA 72.42, QED 0.39
Compound (SMILES): COc1ccc(C(/C=C/c2ccco2)=N\Nc2nc3ccccc3c(=O)n2C)cc1
InChIKey: HDLQTTABRRDUNP-BDVGNSTOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate after 60 mins by Lineweaver-Burke plot
Measurement: Ki = 70260 nM (pChEMBL 4.150000095367432)
Descriptors: MW 400.44, ALogP 4.06, HBA 7, HBD 1, PSA 81.65, QED 0.39
Compound (SMILES): Cn1c(N/N=C(/C=C/c2ccccc2)c2ccccc2)nc2ccccc2c1=O
InChIKey: VDLWZPHDBLTFJX-GGAGPYIISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate after 60 mins by Lineweaver-Burke plot
Measurement: Ki = 34200 nM (pChEMBL 4.46999979019165)
Descriptors: MW 380.45, ALogP 4.46, HBA 5, HBD 1, PSA 59.28, QED 0.41
Compound (SMILES): CC1(C)Oc2ccc(C#N)cc2[C@@H](Sc2nc3cc([N+](=O)[O-])ccc3[nH]2)[C@@H]1O
InChIKey: PQLATSQMZROFFS-SJORKVTESA-N
Target: ATP-binding cassette sub-family C member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: O60706
Assay: Channel opening activity at SUR2B/Kir6.2 potassium ATP channel in human TE671 cells assessed as isometric force by FLIPR
Measurement: EC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 396.43, ALogP 3.71, HBA 7, HBD 2, PSA 125.07, QED 0.51
Compound (SMILES): CC1(C)Oc2ccc(C#N)cc2[C@@H](Nc2nc3cc(Cl)ccc3o2)[C@@H]1O
InChIKey: DNJSGVLCZDMADT-SJORKVTESA-N
Target: ATP-binding cassette sub-family C member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: O60706
Assay: Channel opening activity at SUR2B/Kir6.2 potassium ATP channel in human TE671 cells assessed as isometric force by FLIPR
Measurement: EC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 369.81, ALogP 4.04, HBA 6, HBD 2, PSA 91.31, QED 0.71
Compound (SMILES): CC1(C)Oc2ccc(C#N)cc2C(OC(=O)c2cccc(Cl)c2)C1O
InChIKey: FNXUQDCCJRKOFX-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: O60706
Assay: Channel opening activity at SUR2B/Kir6.2 potassium ATP channel in human TE671 cells assessed as isometric force by FLIPR
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 357.79, ALogP 3.64, HBA 5, HBD 1, PSA 79.55, QED 0.83
Compound (SMILES): O=C(/C=C/C(F)(F)F)Cc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: CCLOLDJDODCDTH-VOTSOKGWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 1.738 nM (pChEMBL 8.760000228881836)
Descriptors: MW 436.23, ALogP 5.37, HBA 4, HBD 1, PSA 54.88, QED 0.55
Compound (SMILES): C=C/C=C/C(=O)Cc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: AMSUIZRBLJBCCX-XVNBXDOJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 1.096 nM (pChEMBL 8.960000038146973)
Descriptors: MW 395.26, ALogP 4.38, HBA 5, HBD 1, PSA 67.77, QED 0.5
Compound (SMILES): C=C=CC(=O)Cc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: HNZKDZXLYNDPNX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 380.25, ALogP 4.59, HBA 4, HBD 1, PSA 54.88, QED 0.52
Compound (SMILES): O=C(/C=C/c1ccccc1)Cc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: PUUPCRMBNKAVOV-MDZDMXLPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 445.32, ALogP 5.36, HBA 5, HBD 1, PSA 67.77, QED 0.41
Compound (SMILES): CC(=O)/C=C/C(=O)Cc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: BLKIBBIQKNFUMP-FNORWQNLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 1.202 nM (pChEMBL 8.920000076293945)
Descriptors: MW 410.27, ALogP 4.39, HBA 5, HBD 1, PSA 71.95, QED 0.61
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCC(=O)OC)cc3)C[C@@]21C
InChIKey: DNGXVLGKUPMQJT-WFZWGZKUSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity after 48 hrs
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 501.67, ALogP 5.34, HBA 5, HBD 1, PSA 66.84, QED 0.44
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCCC(=O)OC)cc3)C[C@@]21C
InChIKey: DRGOQAUBBSLCDJ-WQQPUSSASA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity after 48 hrs
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 543.75, ALogP 6.51, HBA 5, HBD 1, PSA 66.84, QED 0.23
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCCCCC(=O)OC)cc3)C[C@@]21C
InChIKey: UFPWBOJPIGVROU-MYOLODFCSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity after 48 hrs
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 571.8, ALogP 7.29, HBA 5, HBD 1, PSA 66.84, QED 0.18
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCCCCCCCC(=O)OC)cc3)C[C@@]21C
InChIKey: GYKUKNLUPOUXOK-MJIFNDCGSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity after 48 hrs
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 613.88, ALogP 8.46, HBA 5, HBD 1, PSA 66.84, QED 0.14
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCCC(N)=O)cc3)C[C@@]21C
InChIKey: MKGHLQVVVORFNA-BWQSSOLDSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity after 48 hrs
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 528.74, ALogP 5.82, HBA 4, HBD 2, PSA 83.63, QED 0.33
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCCC(=O)NCCCC)cc3)C[C@@]21C
InChIKey: UXIXJONGGGALSI-OZUHXONESA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity after 48 hrs
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 584.85, ALogP 7.25, HBA 4, HBD 2, PSA 69.64, QED 0.21
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(=O)CCCCC)cc3)C[C@@]21C
InChIKey: RKQDCTSUSZPYLI-BWQSSOLDSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity after 48 hrs
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 513.72, ALogP 6.88, HBA 3, HBD 1, PSA 57.61, QED 0.33
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(=O)CCCC(=O)O)cc3)C[C@@]21C
InChIKey: HDGGCJDELDDYQH-SBMMGGBVSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity after 48 hrs
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 529.68, ALogP 5.56, HBA 4, HBD 2, PSA 94.91, QED 0.47
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(=O)CCCCC(=O)O)cc3)C[C@@]21C
InChIKey: KPKMRAJDYFOVTK-BDOGIOJZSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity after 48 hrs
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 543.7, ALogP 5.95, HBA 4, HBD 2, PSA 94.91, QED 0.33
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(=O)CCCC(=O)OC)cc3)C[C@@]21C
InChIKey: CXYQYPUDCUMBCW-BDOGIOJZSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity after 48 hrs
Measurement: IC50 = 1.55 nM (pChEMBL 8.8100004196167)
Descriptors: MW 543.7, ALogP 5.65, HBA 5, HBD 1, PSA 83.91, QED 0.37
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(=O)CCCCC(=O)OC)cc3)C[C@@]21C
InChIKey: INSJCKULHLDFFL-CTBBFHLNSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity after 48 hrs
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 557.73, ALogP 6.04, HBA 5, HBD 1, PSA 83.91, QED 0.25