lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)c(CO)n2C1CCCC1
InChIKey: URRPZVFWMHHCKB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (VEGFR2) at a concentration of 5 uM ATP.
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 400.48, ALogP 5.08, HBA 6, HBD 2, PSA 86.19, QED 0.49
Compound (SMILES): COCc1c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2n1C1CCCC1
InChIKey: QFGLDTYKBHQKAW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (VEGFR2) at a concentration of 5 uM ATP.
Measurement: IC50 = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 414.51, ALogP 5.73, HBA 6, HBD 1, PSA 75.19, QED 0.44
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccc(C(F)(F)F)cc2)c1)C(F)(F)F
InChIKey: BFSCZVRTAJULMH-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in human serum
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 571.41, ALogP 7.66, HBA 4, HBD 1, PSA 41.93, QED 0.25
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2cccc(F)c2F)c1)C(F)(F)F
InChIKey: KXSXYCSOMCYPSO-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 539.39, ALogP 6.92, HBA 4, HBD 1, PSA 41.93, QED 0.28
Compound (SMILES): CC(C)(C)c1cccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)c1
InChIKey: KBCYRJMHJBESOS-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in buffer
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 559.52, ALogP 7.94, HBA 4, HBD 1, PSA 41.93, QED 0.26
Compound (SMILES): COc1cc(OC2CCN([C@H]3CCCc4c3ccc[n+]4[O-])CC2)c(F)cc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: XMCRJVIWAZBDSM-PMERELPUSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity for cloned human oxytocin receptor (OT-R)
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 630.72, ALogP 5.15, HBA 7, HBD 0, PSA 98.49, QED 0.27
Compound (SMILES): CCc1cc(Oc2cccc(N(Cc3cccc(OC(F)(F)F)c3)C[C@@H](O)C(F)(F)F)c2)ccc1Cl
InChIKey: QHEHKANREXVIRF-HSZRJFAPSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 533.9, ALogP 7.52, HBA 4, HBD 1, PSA 41.93, QED 0.29
Compound (SMILES): CC(=O)Oc1nc(-c2ccc(-c3ccccc3)cc2)sc1-c1ccccc1
InChIKey: SKOZBBRNMHJIAB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase (5-lo) in intact rat polymorphonuclear leukocyte RPMNL
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 371.46, ALogP 6.07, HBA 4, HBD 0, PSA 39.19, QED 0.41
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(OCc2ccccc2)c1)C(F)(F)F
InChIKey: PBSGWFPEZKVLMD-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in human serum
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 517.44, ALogP 6.43, HBA 4, HBD 1, PSA 41.93, QED 0.3
Compound (SMILES): NCc1cccc(NC(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)c1
InChIKey: FJIIFJMUKPRFTH-UZLBHIALSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity against human Muscarinic acetylcholine receptor M1 in transfected CHO cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 360.4, ALogP 3.41, HBA 3, HBD 3, PSA 75.35, QED 0.76
Compound (SMILES): C[C@@H]1C[C@@](O)(CC(=O)O)c2cc(F)c(Cl)cc2O1
InChIKey: BRXHBAFNICPNFH-SREIQFSDSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 274.68, ALogP 2.31, HBA 3, HBD 2, PSA 66.76, QED 0.87
Compound (SMILES): C[C@@H]1C[C@@](O)(CC(=O)O)c2cc(Cl)c(Cl)cc2O1
InChIKey: RRJBMYLAXVCLQD-SREIQFSDSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 291.13, ALogP 2.83, HBA 3, HBD 2, PSA 66.76, QED 0.88
Compound (SMILES): CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1cnc2ccccc2c1
InChIKey: HHYYEIOCNVJDLA-ZODMCCGTSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 induced chemotaxis in human T lymphocytes
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 453.63, ALogP 4.46, HBA 4, HBD 3, PSA 91.32, QED 0.5
Compound (SMILES): COc1cc(OC2CCN(Cc3ccc(C)[n+]([O-])c3C)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: XPBLYKQSZGYHMD-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity for cloned human oxytocin receptor (OT-R)
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 600.72, ALogP 4.75, HBA 7, HBD 0, PSA 98.49, QED 0.29
Compound (SMILES): COc1cc(OC2CCN(Cc3c(C)cc[n+]([O-])c3C)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: DECUNECFRZAJTC-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity for cloned human oxytocin receptor (OT-R)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 600.72, ALogP 4.75, HBA 7, HBD 0, PSA 98.49, QED 0.29
Compound (SMILES): COc1cc(OC2CCN(C(=O)c3ccc[n+]([O-])c3C)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: NKIOCWCMFVGTGE-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity for cloned human oxytocin receptor (OT-R)
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 600.67, ALogP 4.08, HBA 7, HBD 0, PSA 115.56, QED 0.31
Compound (SMILES): Cc1ccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)cc1
InChIKey: JLYOTGQSNHLLQR-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in buffer
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 517.44, ALogP 6.95, HBA 4, HBD 1, PSA 41.93, QED 0.3
Compound (SMILES): COc1cc(NCc2c[nH]c3nc(N)nc(N)c23)cc(OC)c1OC
InChIKey: KYOXMULHHYZUAQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver Dihydrofolate reductase
Measurement: IC50 = 56300 nM (pChEMBL 4.25)
Descriptors: MW 344.38, ALogP 1.76, HBA 8, HBD 4, PSA 133.33, QED 0.53
Compound (SMILES): CCCCc1sc(-c2ccccc2)nc1OC(C)=O
InChIKey: NEOJOUJFNJKBMX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase (5-lo) in intact rat polymorphonuclear leukocyte RPMNL
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 275.37, ALogP 4.08, HBA 4, HBD 0, PSA 39.19, QED 0.77
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(OCC2CCCCC2)c1)C(F)(F)F
InChIKey: HAAQJFJWWULHGI-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 523.49, ALogP 6.81, HBA 4, HBD 1, PSA 41.93, QED 0.33
Compound (SMILES): CC(C)(C)n1cc(-c2ccc(Cl)cc2)c2c(N)ncnc21
InChIKey: CYTZASCNUGMIJP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of src at 5 mM ATP
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 300.79, ALogP 4.09, HBA 4, HBD 1, PSA 56.73, QED 0.74
Compound (SMILES): CNCCC1CCN(C(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)CC1
InChIKey: KXVFQXVLMGMAOA-NQIIRXRSSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity against human Muscarinic acetylcholine receptor M1 in transfected CHO cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 380.48, ALogP 3.16, HBA 3, HBD 2, PSA 52.57, QED 0.8
Compound (SMILES): NCC=C1CCN(C(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)CC1
InChIKey: FUMDHGFBMAYXOX-XLIONFOSSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity against human Muscarinic acetylcholine receptor M1 in transfected CHO cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 364.44, ALogP 2.82, HBA 3, HBD 2, PSA 66.56, QED 0.81
Compound (SMILES): COc1cc(OC2CCN(Cc3c[n+]([O-])ccc3C(F)(F)F)CC2)c(F)cc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: QQBBADSFCOGOJH-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity for cloned human oxytocin receptor (OT-R)
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 658.65, ALogP 5.29, HBA 7, HBD 0, PSA 98.49, QED 0.19
Compound (SMILES): COc1cc(OC2CCN(Cc3ccc[n+]([O-])c3C)CC2)c(F)cc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: WGXJHFJKJUSPCF-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity for cloned human oxytocin receptor (OT-R)
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 604.68, ALogP 4.58, HBA 7, HBD 0, PSA 98.49, QED 0.29
Compound (SMILES): CCCc1c(CN2CCC(Oc3ccc(C(=O)N4CCC(N5C(=O)OCc6ccccc65)CC4)c(OC)c3)CC2)ccc[n+]1[O-]
InChIKey: ZFXYABBFSXSNNG-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity for cloned human oxytocin receptor (OT-R)
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 614.74, ALogP 5.09, HBA 7, HBD 0, PSA 98.49, QED 0.24
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCCCN(C)C)c2)cc1
InChIKey: CQVCPSUMZXOSTH-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET1 binding to recombinant human Endothelin B receptor.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 577.63, ALogP 4.17, HBA 10, HBD 1, PSA 105.15, QED 0.25
Compound (SMILES): Cc1ccc(-c2nc(O)c(-c3ccccc3)s2)cc1
InChIKey: LBVHSESCWCJRKT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: The compound was tested for the inhibition of 5-lipoxygenase (5-lo) in human whole blood (HWBL)
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 267.35, ALogP 4.49, HBA 3, HBD 1, PSA 33.12, QED 0.74
Compound (SMILES): Oc1nc(-c2ccc(F)cc2)sc1-c1ccccc1
InChIKey: KUOOEYKNEXFFMB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: The compound was tested for the inhibition of 5-lipoxygenase (5-lo) in human whole blood (HWBL)
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 271.32, ALogP 4.32, HBA 3, HBD 1, PSA 33.12, QED 0.75
Compound (SMILES): NCC1CCCC(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)N2CCC3(C=Cc4ccccc43)CC2)C1
InChIKey: DAMXHAMKVXERLM-YFIBMDDPSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human sst1 receptor expressed in CHO-K1 cells
Measurement: Ki = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 539.72, ALogP 4.73, HBA 3, HBD 4, PSA 103.25, QED 0.35
Compound (SMILES): C=C(Cl)C[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)NC
InChIKey: SMINKHULPBBZJV-JZWVFAODSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibitory activity of compound against renin was determined
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 494.46, ALogP 5.15, HBA 3, HBD 4, PSA 94.22, QED 0.37
Compound (SMILES): COc1cccc2c1CC[C@@H](N(Cc1ccccc1)Cc1ccccc1)C2
InChIKey: MNNMWEOINNJPCF-HSZRJFAPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human dopamine D2A receptors expressed in LtK cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 357.5, ALogP 5.25, HBA 2, HBD 0, PSA 12.47, QED 0.6
Compound (SMILES): CCCN(Cc1cccs1)[C@@H]1CCc2c(cccc2OC)C1
InChIKey: QEYDMNFIIPJGKU-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human dopamine D2A receptors expressed in LtK cells
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 315.48, ALogP 4.53, HBA 3, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)Nc1ccccc1O
InChIKey: REGRZFZFPDDXIW-SOFGYWHQSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 5.09 nM (pChEMBL 8.289999961853027)
Descriptors: MW 271.27, ALogP 2.46, HBA 4, HBD 4, PSA 89.79, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)Nc1cccc(O)c1
InChIKey: TUCRGTOIEKYIRD-FNORWQNLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 1587.17 nM (pChEMBL 5.800000190734863)
Descriptors: MW 271.27, ALogP 2.46, HBA 4, HBD 4, PSA 89.79, QED 0.51
Compound (SMILES): CN1CCN(C(=O)c2cccc(S(=O)(=O)N3C(=O)CN(c4ccccc4)C3=O)c2)CC1
InChIKey: ZBUVLKISMDQWPH-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against bovine pancreas alpha-chymotrypsin in vitro
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 442.5, ALogP 1.23, HBA 6, HBD 0, PSA 98.31, QED 0.66
Compound (SMILES): CC(C)n1cc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21
InChIKey: GTLYPMCHYLJPTD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of src at 5 mM ATP
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 344.42, ALogP 5.05, HBA 5, HBD 1, PSA 65.96, QED 0.56
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCCN(C)C)c2)cc1
InChIKey: QAYBUBGSILAAPP-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET1 binding to recombinant human Endothelin B receptor.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 563.6, ALogP 3.78, HBA 10, HBD 1, PSA 105.15, QED 0.35
Compound (SMILES): COC(=O)CCCCOc1cc(CC2=C(c3ccc4c(c3)OCO4)C(=O)OC2(O)c2ccc(OC)cc2)cc(OC)c1OC
InChIKey: FIMDOJGUQJFHTD-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET1 binding to recombinant human Endothelin B receptor.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 606.62, ALogP 4.56, HBA 11, HBD 1, PSA 128.21, QED 0.22
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCCCC(=O)O)c2)cc1
InChIKey: YOUSJXJDRAULJM-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET1 binding to recombinant human Endothelin B receptor.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 578.57, ALogP 4.08, HBA 10, HBD 2, PSA 139.21, QED 0.24
Compound (SMILES): O=[N+]([O-])c1c(F)cccc1Oc1cccc(N(Cc2cccc(OC(F)(F)C(F)F)c2)CC(O)C(F)(F)F)c1
InChIKey: XWNQFZQZCQGEMG-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in human serum
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 566.4, ALogP 6.69, HBA 6, HBD 1, PSA 85.07, QED 0.16
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(OCc2ccc(OC(F)(F)F)cc2)c1)C(F)(F)F
InChIKey: ZLCHFOOBFJVODQ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in human serum
Measurement: IC50 = 39400 nM (pChEMBL 4.409999847412109)
Descriptors: MW 601.44, ALogP 7.33, HBA 5, HBD 1, PSA 51.16, QED 0.22
Compound (SMILES): CC(C)c1ccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)cc1
InChIKey: AKRWANCWQLCUDH-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in human serum
Measurement: IC50 = 31300 nM (pChEMBL 4.5)
Descriptors: MW 545.5, ALogP 7.77, HBA 4, HBD 1, PSA 41.93, QED 0.25
Compound (SMILES): COC(=O)CCCOc1cc(CC2=C(c3ccc4c(c3)OCO4)C(=O)OC2(O)c2ccc(OC)cc2)cc(OC)c1OC
InChIKey: KNCYVPWSDRUANJ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET1 binding to recombinant human Endothelin B receptor.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 592.6, ALogP 4.17, HBA 11, HBD 1, PSA 128.21, QED 0.24
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCC(=O)O)c2)cc1
InChIKey: GUYZWSHWBLUIHH-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET1 binding to recombinant human Endothelin B receptor.
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 550.52, ALogP 3.3, HBA 10, HBD 2, PSA 139.21, QED 0.36
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cccc(OCCN3CCCC3)c2)cc1
InChIKey: BCGHSMJUTFDZQE-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET1 binding to recombinant human Endothelin B receptor.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 529.59, ALogP 4.3, HBA 8, HBD 1, PSA 86.69, QED 0.41
Compound (SMILES): COc1ccc(-c2nc(O)c(-c3ccccc3)s2)cc1
InChIKey: YQAKORGQQCUKEJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase (5-lo) in intact rat polymorphonuclear leukocyte RPMNL
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 283.35, ALogP 4.19, HBA 4, HBD 1, PSA 42.35, QED 0.78
Compound (SMILES): NCC1CCN(C(=O)[C@](O)(c2ccccc2)C2CCCC2)CC1
InChIKey: OWDSSIDYHAEOHU-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity against human Muscarinic acetylcholine receptor M1 in transfected CHO cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 316.45, ALogP 2.26, HBA 3, HBD 2, PSA 66.56, QED 0.9
Compound (SMILES): CCc1c(CN2CCC(Oc3ccc(C(=O)N4CCC(N5C(=O)OCc6ccccc65)CC4)c(OC)c3)CC2)ccc[n+]1[O-]
InChIKey: LVQUZJFEXPYANX-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity for cloned human oxytocin receptor (OT-R)
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 600.72, ALogP 4.7, HBA 7, HBD 0, PSA 98.49, QED 0.27
Compound (SMILES): O=C1N(Cc2ccccc2)[C@H](CCc2ccccc2)[C@H](O)[C@@H](O)[C@@H](CCc2ccccc2)N1Cc1ccccc1
InChIKey: LCUWRKGCTXXCBV-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition concentration against HIV-1 protease
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 534.7, ALogP 5.85, HBA 3, HBD 2, PSA 64.01, QED 0.27
Compound (SMILES): O=C1CN(c2ccccc2)C(=O)N1S(=O)(=O)c1cccc(Cl)c1
InChIKey: DVKQEXDLGAQOLQ-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against bovine pancreas alpha-chymotrypsin in vitro
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.78, ALogP 2.5, HBA 4, HBD 0, PSA 74.76, QED 0.8
Compound (SMILES): CC1c2c(O)nc(N)nc2NCC1CCc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: CJYJOFHMOJCKDH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Evaluated for inhibition of dihydrofolate reductase (DHFR) from Lactobacillus casei
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 457.49, ALogP 1.59, HBA 8, HBD 6, PSA 187.76, QED 0.32
Compound (SMILES): Cc1c(CCc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)cnc2nc(N)nc(O)c12
InChIKey: MVGRHDQQJXAAAZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Evaluated for inhibition of dihydrofolate reductase (DHFR) from Lactobacillus casei
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 453.46, ALogP 1.45, HBA 8, HBD 5, PSA 188.62, QED 0.32
Compound (SMILES): COc1cc(OC2CCN(Cc3cccnc3)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: ZXKPMCMERGPPGO-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity for cloned human oxytocin receptor (OT-R)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 556.66, ALogP 4.9, HBA 7, HBD 0, PSA 84.44, QED 0.41
Compound (SMILES): Cc1ccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)cc1C
InChIKey: JOOVAPAEQVWZMH-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP (unknown origin)-mediated [3H]cholesteryl ester transfer from HDL donor particles to LDL acceptor particles
Measurement: IC50 = 80001.84 nM (pChEMBL 4.099999904632568)
Descriptors: MW 531.47, ALogP 7.26, HBA 4, HBD 1, PSA 41.93, QED 0.28
Compound (SMILES): COC(=O)c1cccc(S(=O)(=O)N2C(=O)CN(c3ccccc3)C2=O)c1
InChIKey: PNEMWQVQIVXXIX-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against bovine pancreas alpha-chymotrypsin in vitro
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 374.37, ALogP 1.63, HBA 6, HBD 0, PSA 101.06, QED 0.6
Compound (SMILES): O=C1CN(c2ccccc2)C(=O)N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: XYVDRLPWUBVVHJ-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against bovine pancreas alpha-chymotrypsin in vitro
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 361.33, ALogP 1.75, HBA 6, HBD 0, PSA 117.9, QED 0.46
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(CP(=O)(O)O)cc1)C(=O)N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)NC1(C(=O)N[C@@H](CC(C)C)C(N)=O)CC1
InChIKey: FBKFDSUZBVDZIX-FFGDOFBPSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Antagonist activity at human GST-tagged MDM2 assessed as inhibition of binding to full length p53
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1209.76
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@@H](CC3CCCCC3)N3C(=O)N[C@H](CCCN=C(N)N)C3=O)CC2)c(C)c1
InChIKey: MHYGRXQNBCVPBJ-ISKFKSNPSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Tested for its ability to compete with [125I]C5a for binding to C5a anaphylatoxin chemotactic receptor of human neutrophil membrane preparations
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 525.7, ALogP 2.27, HBA 5, HBD 3, PSA 137.36, QED 0.2
Compound (SMILES): Cc1c(CC(=O)O)nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c1C
InChIKey: GOXYYTFXRIUADE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human Aldose reductase
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 397.38, ALogP 3.16, HBA 6, HBD 1, PSA 85.08, QED 0.73
Compound (SMILES): Cc1cccc(C)c1N1CCN(C(=O)[C@@H](CC2CCCCC2)N2C(=O)N[C@H](CCCN=C(N)N)C2=O)CC1
InChIKey: NIVVQBFSLKXZPE-DHIUTWEWSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Tested for its ability to compete with [125I]C5a for binding to C5a anaphylatoxin chemotactic receptor of human neutrophil membrane preparations
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 525.7, ALogP 2.27, HBA 5, HBD 3, PSA 137.36, QED 0.2
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)[C@@H](CC2CCCCC2)N2C(=O)N[C@H](CCCN=C(N)N)C2=O)CC1
InChIKey: NAVRILVWKHYMJC-FYYLOGMGSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Tested for its ability to compete with [125I]C5a for binding to C5a anaphylatoxin chemotactic receptor of human neutrophil membrane preparations
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 511.67, ALogP 1.96, HBA 5, HBD 3, PSA 137.36, QED 0.2
Compound (SMILES): COc1cc(OC2CCN(C3CCCc4c3ccc[n+]4[O-])CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: GRKWMUZMGMYCOJ-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity for cloned human oxytocin receptor (OT-R)
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 612.73, ALogP 5.01, HBA 7, HBD 0, PSA 98.49, QED 0.29
Compound (SMILES): COc1cc(OC2CCN(Cc3c[n+]([O-])ccc3C(F)(F)F)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: KIZXSCWJJPXJMB-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity for cloned human oxytocin receptor (OT-R)
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 640.66, ALogP 5.15, HBA 7, HBD 0, PSA 98.49, QED 0.26
Compound (SMILES): Cc1c(CCc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)cnc2nc(N)nc(N)c12
InChIKey: VZPGIYJALNDTGL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Evaluated for inhibition of dihydrofolate reductase (DHFR) from Lactobacillus casei
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 452.47, ALogP 1.33, HBA 8, HBD 5, PSA 194.41, QED 0.32
Compound (SMILES): CN1CCN(C(=O)c2ccc(S(=O)(=O)N3C(=O)CN(c4ccccc4)C3=O)cc2)CC1
InChIKey: UCEDOYMXRBWHTD-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against bovine pancreas alpha-chymotrypsin in vitro
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 442.5, ALogP 1.23, HBA 6, HBD 0, PSA 98.31, QED 0.66
Compound (SMILES): NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)[C@@H](CC(=O)O)[C@@H](c2ccc(CP(=O)(O)O)cc2)/C=C/C[C@@H](Cc2cccc3ccccc23)CNC1=O
InChIKey: YWOITRAWXNSFNB-FETINEJHSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: In vitro binding affinity in whole cells for Grb2 SH2 domain
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 746.8, ALogP 3.81, HBA 6, HBD 7, PSA 225.22, QED 0.12
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2c(cccc2OC)C1
InChIKey: HQGWTXXZVBZBPH-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human dopamine D2A receptors expressed in LtK cells
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 261.41, ALogP 3.67, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): O=C1CN(c2cccc(Cl)c2)C(=O)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: FOOMDLMKDLSIIG-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against bovine pancreas alpha-chymotrypsin in vitro
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 385.23, ALogP 3.15, HBA 4, HBD 0, PSA 74.76, QED 0.76
Compound (SMILES): Cc1cc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)ccc1F
InChIKey: JJBGHSVXZJULGS-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in buffer
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 535.43, ALogP 7.09, HBA 4, HBD 1, PSA 41.93, QED 0.28
Compound (SMILES): COC(=O)c1ccc(S(=O)(=O)N2C(=O)CN(c3ccccc3)C2=O)cc1
InChIKey: BWTNDBKCQZCMSA-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against bovine pancreas alpha-chymotrypsin in vitro
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 374.37, ALogP 1.63, HBA 6, HBD 0, PSA 101.06, QED 0.6
Compound (SMILES): Nc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)n1
InChIKey: HQRSMNLSFMUJPL-KOSHJBKYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M1 expressed in CHO cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 444.53, ALogP 3.07, HBA 5, HBD 3, PSA 91.48, QED 0.64
Compound (SMILES): NCCC1CCN(C(=O)[C@](O)(c2ccccc2)C2CCCC2)CC1
InChIKey: GQDOZDXWIPGDGI-FQEVSTJZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity against human Muscarinic acetylcholine receptor M1 in transfected CHO cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 330.47, ALogP 2.65, HBA 3, HBD 2, PSA 66.56, QED 0.87
Compound (SMILES): NCCN1CCN(C(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)CC1
InChIKey: ODAGWGUCKWUZTJ-APWZRJJASA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity against human Muscarinic acetylcholine receptor M1 in transfected CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 367.44, ALogP 1.41, HBA 4, HBD 2, PSA 69.8, QED 0.83
Compound (SMILES): Cc1cc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)ccc1Cl
InChIKey: BRLJUNDZVYTTDM-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 551.89, ALogP 7.61, HBA 4, HBD 1, PSA 41.93, QED 0.26
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2C(=O)CN(c3ccccc3)C2=O)cc1
InChIKey: YDCSNPSSWBJJIR-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against bovine pancreas alpha-chymotrypsin in vitro
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 341.35, ALogP 1.72, HBA 5, HBD 0, PSA 98.55, QED 0.79
Compound (SMILES): COC(=O)c1ccc(-c2nc(O)c(C)s2)cc1
InChIKey: PIMOKRKXBVBGIP-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 249.29, ALogP 2.61, HBA 5, HBD 1, PSA 59.42, QED 0.83
Compound (SMILES): CCC1c2c(O)nc(N)nc2NCC1CCc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: GOKSNIJPDRLOBQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Evaluated for inhibition of dihydrofolate reductase (DHFR) from Lactobacillus casei
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 471.51, ALogP 1.98, HBA 8, HBD 6, PSA 187.76, QED 0.3
Compound (SMILES): COc1cc(OC2CCN(Cc3ccccn3)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: KLOXSLGBSGTFCB-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity for cloned human oxytocin receptor (OT-R)
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 556.66, ALogP 4.9, HBA 7, HBD 0, PSA 84.44, QED 0.41
Compound (SMILES): CCc1cccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)c1
InChIKey: AUMYXTAXBSCUHF-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in buffer
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 531.47, ALogP 7.21, HBA 4, HBD 1, PSA 41.93, QED 0.27
Compound (SMILES): COc1cc(OC2CCN(Cc3ccccc3)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: PZXNJBACJZRIPC-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity for cloned human oxytocin receptor (OT-R)
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 555.68, ALogP 5.5, HBA 6, HBD 0, PSA 71.55, QED 0.38
Compound (SMILES): O=C(NC1CCNCC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1
InChIKey: JQRGZCIIOMPAEJ-KDOFPFPSSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity against human Muscarinic acetylcholine receptor M1 in transfected CHO cells
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 338.4, ALogP 2.18, HBA 3, HBD 3, PSA 61.36, QED 0.79
Compound (SMILES): O=C(N1CCNCC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1
InChIKey: XSIRNWJXBZIYEQ-PBHICJAKSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity against human Muscarinic acetylcholine receptor M1 in transfected CHO cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 324.37, ALogP 1.74, HBA 3, HBD 2, PSA 52.57, QED 0.89
Compound (SMILES): NCC1CCN(C(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)C1
InChIKey: MBGKVLLSSVDNHB-CCFGZORBSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity against human Muscarinic acetylcholine receptor M1 in transfected CHO cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 338.4, ALogP 2.12, HBA 3, HBD 2, PSA 66.56, QED 0.88
Compound (SMILES): NC1CCN(C(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)CC1
InChIKey: JBVFPTKZYNRPII-KDOFPFPSSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity against human Muscarinic acetylcholine receptor M1 in transfected CHO cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 338.4, ALogP 2.26, HBA 3, HBD 2, PSA 66.56, QED 0.89
Compound (SMILES): NCC(=O)N1CCN(C(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)CC1
InChIKey: UKMOUADRKGHLMZ-BEFAXECRSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity against human Muscarinic acetylcholine receptor M1 in transfected CHO cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 381.42, ALogP 0.94, HBA 4, HBD 2, PSA 86.87, QED 0.81
Compound (SMILES): Cc1ccc(-c2nc(O)c(C)s2)cc1
InChIKey: CKXYNXQZWQQOOO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase (5-lo) in intact rat polymorphonuclear leukocyte RPMNL
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 205.28, ALogP 3.13, HBA 3, HBD 1, PSA 33.12, QED 0.78
Compound (SMILES): Cc1nc(O)c(-c2ccccc2)s1
InChIKey: CHPWCJPTUQCLMQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: The compound was tested for the inhibition of 5-lipoxygenase (5-lo) in human whole blood (HWBL)
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 191.25, ALogP 2.82, HBA 3, HBD 1, PSA 33.12, QED 0.75
Compound (SMILES): COc1cc(OC2CCN(Cc3c(C)cc(C)[n+]([O-])c3C)CC2)c(F)cc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: SLIWXMSTLWROJA-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity for cloned human oxytocin receptor (OT-R)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 632.73, ALogP 5.2, HBA 7, HBD 0, PSA 98.49, QED 0.26
Compound (SMILES): COc1cc(OC2CCN(Cc3c(C)cc(C)[n+]([O-])c3C)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: CYYWEDCKAVRNEW-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity for cloned human oxytocin receptor (OT-R)
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 614.74, ALogP 5.06, HBA 7, HBD 0, PSA 98.49, QED 0.27
Compound (SMILES): COc1cc(OC2CCN(Cc3c[n+]([O-])c(C)cc3C)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: VEFMZOCSBCFHBJ-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity for cloned human oxytocin receptor (OT-R)
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 600.72, ALogP 4.75, HBA 7, HBD 0, PSA 98.49, QED 0.29
Compound (SMILES): CCC1=C(c2ccc(O)cc2)Cc2cc(O)ccc21
InChIKey: NDOHHPHBVZUFJE-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Transcriptional activation of estrogen receptor beta in U2OS cell using estrogen-regulated luciferase reporter gene plasmid upon incubation for 20-30 mins at RT
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 252.31, ALogP 3.97, HBA 2, HBD 2, PSA 40.46, QED 0.85
Compound (SMILES): CN(C)CCN(C)CCNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(NNC(=S)NC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1
InChIKey: ZIBIVIRBYMBEHZ-MUUNZHRXSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK (1 nM) from human Bradykinin receptor B2 expressed in Cos-7 cells
Measurement: Ki = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 682.87, ALogP 2.94, HBA 9, HBD 4, PSA 152.19, QED 0.11
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccc(Cl)c(Cl)c2)c1)C(F)(F)F
InChIKey: ZQLAFHIZSGRMFQ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in human serum
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 572.3, ALogP 7.95, HBA 4, HBD 1, PSA 41.93, QED 0.25
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2cccc(C(F)(F)F)c2)c1)C(F)(F)F
InChIKey: JDRGNQNBSJTBJC-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in human serum
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 571.41, ALogP 7.66, HBA 4, HBD 1, PSA 41.93, QED 0.25
Compound (SMILES): O=C(OCN1C(=O)CN(c2ccccc2)C1=O)c1ccccc1
InChIKey: DBUSSFMCXNDYLA-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against bovine pancreas alpha-chymotrypsin in vitro
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.31, ALogP 2.27, HBA 4, HBD 0, PSA 66.92, QED 0.64
Compound (SMILES): CCc1cc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)ccc1Cl
InChIKey: VHSPKQAESIGBIC-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in buffer
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 565.91, ALogP 7.86, HBA 4, HBD 1, PSA 41.93, QED 0.24
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cccc(OCCN(C)C)c2)cc1
InChIKey: UVKFXUSMAGFAHF-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET1 binding to recombinant human Endothelin B receptor.
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 503.55, ALogP 3.76, HBA 8, HBD 1, PSA 86.69, QED 0.44
Compound (SMILES): CCc1cc(C)cc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)c1
InChIKey: BEKZFLGSXUYIRN-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in buffer
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 545.49, ALogP 7.52, HBA 4, HBD 1, PSA 41.93, QED 0.25
Compound (SMILES): CCCc1ccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)cc1
InChIKey: JOFBQRKQTBTBFH-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in buffer
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 545.49, ALogP 7.6, HBA 4, HBD 1, PSA 41.93, QED 0.24
Compound (SMILES): O=C1CN(c2ccccc2)C(=O)N1S(=O)(=O)Cc1ccccc1
InChIKey: QLRDNMBHKRTEQO-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against bovine pancreas alpha-chymotrypsin in vitro
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 330.37, ALogP 1.99, HBA 4, HBD 0, PSA 74.76, QED 0.8
Compound (SMILES): O=C1CN(S(=O)(=O)c2ccc(Cl)cc2)C(=O)N1c1ccc(Cl)cc1
InChIKey: UAIKGTSARXEXRE-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against bovine pancreas alpha-chymotrypsin in vitro
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.23, ALogP 3.15, HBA 4, HBD 0, PSA 74.76, QED 0.76
Compound (SMILES): CC(=O)Oc1nc(-c2ccccc2)sc1-c1ccccc1
InChIKey: CKIZAPPXBKFVQX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: The compound was tested for the inhibition of 5-lipoxygenase (5-lo) in human whole blood (HWBL)
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 295.36, ALogP 4.4, HBA 4, HBD 0, PSA 39.19, QED 0.67
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2cccc(Cl)c2Cl)c1)C(F)(F)F
InChIKey: OFAIRANJAQCWOZ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in buffer
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 572.3, ALogP 7.95, HBA 4, HBD 1, PSA 41.93, QED 0.25
Compound (SMILES): COC(=O)Cc1cccc(S(=O)(=O)N2C(=O)CN(c3ccccc3)C2=O)c1
InChIKey: LOQFKRHVSLFGHY-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against bovine pancreas alpha-chymotrypsin in vitro
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 388.4, ALogP 1.56, HBA 6, HBD 0, PSA 101.06, QED 0.57
Compound (SMILES): Cc1cc(C)cc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)c1
InChIKey: RJFQDJXPOVZIQX-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in buffer
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 531.47, ALogP 7.26, HBA 4, HBD 1, PSA 41.93, QED 0.28
Compound (SMILES): CC(=O)Nc1ccc(N2CC(=O)N(S(=O)(=O)c3ccc(Cl)cc3)C2=O)cc1
InChIKey: PDSWCSUPOLTKHI-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against bovine pancreas alpha-chymotrypsin in vitro
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.84, ALogP 2.46, HBA 5, HBD 1, PSA 103.86, QED 0.78
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cccc(OCCCN(C)C)c2)cc1
InChIKey: XGNOQSFKTHSFOC-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET1 binding to recombinant human Endothelin B receptor.
Measurement: IC50 > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 517.58, ALogP 4.15, HBA 8, HBD 1, PSA 86.69, QED 0.32
Compound (SMILES): Cc1ccc(N2CC(=O)N(S(=O)(=O)c3ccc(C)c(C)c3)C2=O)cc1C
InChIKey: RHYKGYBIOCNWTQ-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against bovine pancreas alpha-chymotrypsin in vitro
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.45, ALogP 3.08, HBA 4, HBD 0, PSA 74.76, QED 0.78
Compound (SMILES): CCCC[n+]1cccc2c1CCC1CCC(O)CC21
InChIKey: FVGWACKJRIODEP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2 was evaluated by the ability to displace [3H]spiperone
Measurement: IC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 260.4, ALogP 2.97, HBA 1, HBD 1, PSA 24.11, QED 0.83
Compound (SMILES): CCC[n+]1cccc2c1CCC1CCC(O)CC21
InChIKey: ZXASUIFTYKJPOW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2 was evaluated by the ability to displace [3H]spiperone
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 246.37, ALogP 2.57, HBA 1, HBD 1, PSA 24.11, QED 0.8
Compound (SMILES): Nc1cc(S(=O)(=O)O)c2ccccc2c1N
InChIKey: VZYOWBULYLPMGR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of purified HIV-2 reverse transcriptase
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 238.27, ALogP 1.25, HBA 4, HBD 3, PSA 106.41, QED 0.51
Compound (SMILES): O=C1CN(c2ccc(Oc3ccccc3)cc2)C(=O)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LWUMMNLZZYPGQS-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against bovine pancreas alpha-chymotrypsin in vitro
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 442.88, ALogP 4.29, HBA 5, HBD 0, PSA 83.99, QED 0.55
Compound (SMILES): CN(C)c1cccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)c1
InChIKey: NOVSYOAFPGEWMY-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 546.48, ALogP 6.71, HBA 5, HBD 1, PSA 45.17, QED 0.27
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2cc(F)cc(F)c2)c1)C(F)(F)F
InChIKey: NIJGBWORBOKMSG-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in human serum
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 539.39, ALogP 6.92, HBA 4, HBD 1, PSA 41.93, QED 0.28
Compound (SMILES): O=[N+]([O-])c1ccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)cc1
InChIKey: PYGHQXYPUQRTOG-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in buffer
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 548.41, ALogP 6.55, HBA 6, HBD 1, PSA 85.07, QED 0.17