lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4cc(-c5ccsc5)ccc4F)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: JGBFZYXPJYFPPR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET (unknown origin) using poly-AEKY peptide as substrate after 60 mins by ADPGlo assay
Measurement: IC50 = 1664 nM (pChEMBL 5.78000020980835)
Descriptors: MW 680.8, ALogP 6.86, HBA 9, HBD 1, PSA 93.23, QED 0.14
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4ccc(-c5cnn(C)c5)cc4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: DCZPJWOVYXWMRG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET (unknown origin) using poly-AEKY peptide as substrate after 60 mins by ADPGlo assay
Measurement: IC50 = 1225 nM (pChEMBL 5.909999847412109)
Descriptors: MW 660.77, ALogP 5.39, HBA 10, HBD 1, PSA 111.05, QED 0.18
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4ccc(-c5ccsc5)cc4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: OYZHDWUFYBWZDO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET (unknown origin) using poly-AEKY peptide as substrate after 60 mins by ADPGlo assay
Measurement: IC50 = 2692 nM (pChEMBL 5.570000171661377)
Descriptors: MW 662.81, ALogP 6.72, HBA 9, HBD 1, PSA 93.23, QED 0.15
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4cccc(-c5cccs5)c4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: JZHLJSQRMBQYME-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET (unknown origin) using poly-AEKY peptide as substrate after 60 mins by ADPGlo assay
Measurement: IC50 = 2708 nM (pChEMBL 5.570000171661377)
Descriptors: MW 662.81, ALogP 6.72, HBA 9, HBD 1, PSA 93.23, QED 0.15
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4cccc(-c5ccco5)c4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: PEFYXLPKRGWTPZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET (unknown origin) using poly-AEKY peptide as substrate after 60 mins by ADPGlo assay
Measurement: IC50 = 2705 nM (pChEMBL 5.570000171661377)
Descriptors: MW 646.74, ALogP 6.25, HBA 9, HBD 1, PSA 106.37, QED 0.16
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)C(c2ccccc2)CN(C)CC3)ncc1Cl
InChIKey: IMLPTVNOQPZHSM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 513.05, ALogP 5.6, HBA 6, HBD 3, PSA 82.18, QED 0.31
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)C(C)CN(C)CC3)ncc1Cl
InChIKey: UNVJKMKVJXWKNX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 450.97, ALogP 4.57, HBA 6, HBD 3, PSA 82.18, QED 0.53
Compound (SMILES): CNS(=O)(=O)Nc1cc(Cc2c(C)c3ccc(OC(=O)N(C)C)cc3oc2=O)ccn1
InChIKey: GLVLHQQZXXQWEI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate measured after 30 mins preincubation by LC-MS/MS analysis in absence of NADPH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.49, ALogP 2.02, HBA 7, HBD 2, PSA 130.84, QED 0.55
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate measured after 30 mins preincubation by LC-MS/MS analysis in absence of NADPH
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): CN[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)P(=O)(O)O)C(C)C
InChIKey: QNWHLBSNWDAJMZ-HBMCJLEFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human ACE N-terminal domain using Cbz-Phe-His-Leu-OH substrate
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 477.5, ALogP 1.53, HBA 5, HBD 6, PSA 147.99, QED 0.27
Compound (SMILES): CN[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)P(=O)(O)O)C(C)C
InChIKey: AFAFFSSNAUKMNO-HBMCJLEFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human ACE N-terminal domain using Cbz-Phe-His-Leu-OH substrate
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 493.5, ALogP 1.23, HBA 6, HBD 7, PSA 168.22, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)P(=O)(O)O
InChIKey: YIIMJDHGEFYSBL-GAZPGATBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human ACE N-terminal domain using Cbz-Phe-His-Leu-OH substrate
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 485.52, ALogP 1.64, HBA 5, HBD 6, PSA 165.06, QED 0.24
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)P(=O)(O)O
InChIKey: PRQZJBRLTLSRGU-YWQVJIEVSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung somatic ACE using FAPGG substrate
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 519.54, ALogP 1.83, HBA 5, HBD 6, PSA 165.06, QED 0.23
Compound (SMILES): N[C@H]1CC[C@H](Nc2ccc3ncc(-c4cnc(Nc5ncccc5F)nc4)n3n2)CC1
InChIKey: BBQRBXPCOFYEMM-SHTZXODSSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 419.47, ALogP 3.15, HBA 9, HBD 3, PSA 118.94, QED 0.45
Compound (SMILES): Clc1ccc2c(NCCNC34CC5CC(CC(C5)C3)C4)ccnc2c1
InChIKey: AQECUSJOTVBGPK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BchE by Ellman's reagent based spectrophotometric analysis
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 355.91, ALogP 4.86, HBA 3, HBD 2, PSA 36.95, QED 0.75
Compound (SMILES): CCOc1cncc(-c2ccc3[nH]cc(-c4ccnc(N)n4)c3c2)n1
InChIKey: ORQXBDDCEOOMQY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 kinase (unknown origin) using 5-FAM-labeled BAD peptide as substrate after 90 mins by fluorescence polarization assay
Measurement: IC50 = 50.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 332.37, ALogP 3.06, HBA 6, HBD 2, PSA 102.6, QED 0.6
Compound (SMILES): CN(C)CCOc1cncc(-c2ccc3[nH]cc(-c4ccnc(N)n4)c3c2)n1
InChIKey: OOKQFYPMRWKVRB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 kinase (unknown origin) using 5-FAM-labeled BAD peptide as substrate after 90 mins by fluorescence polarization assay
Measurement: IC50 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 375.44, ALogP 2.6, HBA 7, HBD 2, PSA 105.84, QED 0.53
Compound (SMILES): CCN(CC)CCOc1cncc(-c2ccc3[nH]cc(-c4ccnc(N)n4)c3c2)n1
InChIKey: AHFVIIAVAVUYKX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 kinase (unknown origin) using 5-FAM-labeled BAD peptide as substrate after 90 mins by fluorescence polarization assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 403.49, ALogP 3.38, HBA 7, HBD 2, PSA 105.84, QED 0.46
Compound (SMILES): CN(C)CCCOc1cncc(-c2ccc3[nH]cc(-c4ccnc(N)n4)c3c2)n1
InChIKey: FCQWHYNQCKOSRV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 kinase (unknown origin) using 5-FAM-labeled BAD peptide as substrate after 90 mins by fluorescence polarization assay
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 389.46, ALogP 2.99, HBA 7, HBD 2, PSA 105.84, QED 0.47
Compound (SMILES): CCN(CC)CCCOc1cncc(-c2ccc3[nH]cc(-c4ccnc(N)n4)c3c2)n1
InChIKey: VXHZPRIZADWWCX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 kinase (unknown origin) using 5-FAM-labeled BAD peptide as substrate after 90 mins by fluorescence polarization assay
Measurement: IC50 = 55.7 nM (pChEMBL 7.25)
Descriptors: MW 417.52, ALogP 3.77, HBA 7, HBD 2, PSA 105.84, QED 0.4
Compound (SMILES): CN(C)CCNc1cncc(-c2ccc3[nH]cc(-c4ccnc(N)n4)c3c2)n1
InChIKey: ILVKLFOUGPBUMK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 kinase (unknown origin) using 5-FAM-labeled BAD peptide as substrate after 90 mins by fluorescence polarization assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 374.45, ALogP 2.64, HBA 7, HBD 3, PSA 108.64, QED 0.48
Compound (SMILES): CCN(CC)CCNc1cncc(-c2ccc3[nH]cc(-c4ccnc(N)n4)c3c2)n1
InChIKey: UYOVRFLWHXLTBC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 kinase (unknown origin) using 5-FAM-labeled BAD peptide as substrate after 90 mins by fluorescence polarization assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 402.51, ALogP 3.42, HBA 7, HBD 3, PSA 108.64, QED 0.41
Compound (SMILES): CN(C)CCCNc1cncc(-c2ccc3[nH]cc(-c4ccnc(N)n4)c3c2)n1
InChIKey: OQMBYFPSIKELDN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 kinase (unknown origin) using 5-FAM-labeled BAD peptide as substrate after 90 mins by fluorescence polarization assay
Measurement: IC50 = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 388.48, ALogP 3.03, HBA 7, HBD 3, PSA 108.64, QED 0.42
Compound (SMILES): CCN(CC)CCCNc1cncc(-c2ccc3[nH]cc(-c4ccnc(N)n4)c3c2)n1
InChIKey: OAFRMXFROSZIEC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 kinase (unknown origin) using 5-FAM-labeled BAD peptide as substrate after 90 mins by fluorescence polarization assay
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 416.53, ALogP 3.81, HBA 7, HBD 3, PSA 108.64, QED 0.36
Compound (SMILES): CN(C)CCN(C)c1cncc(-c2ccc3[nH]cc(-c4ccnc(N)n4)c3c2)n1
InChIKey: GAXARIICIJOJOY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 kinase (unknown origin) using 5-FAM-labeled BAD peptide as substrate after 90 mins by fluorescence polarization assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 388.48, ALogP 2.66, HBA 7, HBD 2, PSA 99.85, QED 0.52
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(OCc2cn([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: RFBNCSCKKPMRAN-WUJQGWQASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 854.97, ALogP -3.73, HBA 16, HBD 13, PSA 374.42, QED 0.02
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1)C(N)=O
InChIKey: BNCUONHDNJHYQU-BXETYFKASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 811.9, ALogP -3.87, HBA 15, HBD 13, PSA 359.4, QED 0.03
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1)C(N)=O
InChIKey: BNCUONHDNJHYQU-ZHNJQXOLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum
Measurement: IC50 = 1.46 nM (pChEMBL 8.84000015258789)
Descriptors: MW 811.9, ALogP -3.87, HBA 15, HBD 13, PSA 359.4, QED 0.03
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](COCc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1)C(N)=O
InChIKey: TUWFEWCOJOCTPR-UGEVMRFOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 841.92, ALogP -3.89, HBA 16, HBD 13, PSA 368.63, QED 0.03
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(OCc2cn([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)cc1)C(N)=O
InChIKey: MZNMFJGGDGWUEZ-WJVBQHSPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 918.02, ALogP -2.29, HBA 16, HBD 13, PSA 368.63, QED 0.02
Compound (SMILES): C[C@H]1CN(CCOC(=O)[C@H]2Cc3ccc(O)cc3CN2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: RMVLYZKVDFJSCC-FIMBPPNMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from delta opioid receptor (unknown origin) expressed in CHO cells membranes
Measurement: Ki = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 424.54, ALogP 2.96, HBA 6, HBD 3, PSA 82.03, QED 0.64
Compound (SMILES): C[C@H]1CN(CCCOC(=O)[C@H]2Cc3ccc(O)cc3CN2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: SCCAFBMPWRFHRT-GJECAEJISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from kappa opioid receptor (unknown origin) expressed in CHO cells membranes
Measurement: Ki = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 438.57, ALogP 3.35, HBA 6, HBD 3, PSA 82.03, QED 0.47
Compound (SMILES): CCOC(=O)C(CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)OC(=O)[C@H]1Cc2ccc(O)cc2CN1
InChIKey: HPYASOWAVYTFJW-XTNINKNLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from delta opioid receptor (unknown origin) expressed in CHO cells membranes
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 496.6, ALogP 2.89, HBA 8, HBD 3, PSA 108.33, QED 0.5
Compound (SMILES): COC(=O)c1cc(Br)cnc1N1CC[C@@H](NC2CCCCC2)[C@H](O)C1
InChIKey: AJYHHWYDOWTOKZ-HZPDHXFCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human cloned delta opioid receptor expressed in CHO cells assessed as inhibition of SNC-80-stimulated [35S]-GTP[gammaS] binding
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 412.33, ALogP 2.49, HBA 6, HBD 2, PSA 74.69, QED 0.74
Compound (SMILES): O=C(c1ncc(-c2ccccn2)o1)C1CCc2cc(Oc3ccccc3)ccc2O1
InChIKey: HPBWJIMRZDSWSC-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BLF1
Assay: Inhibition of mouse brain KIAA1363 incubated for 10 mins prior to rhodamine-tagged fluorophosphonate addition measured after 10 mins by SDS-PAGE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.42, ALogP 5.11, HBA 6, HBD 0, PSA 74.45, QED 0.44
Compound (SMILES): O=C(c1ncc(-c2ccccn2)o1)[C@H]1COc2cc(Oc3ccccc3)ccc2C1
InChIKey: KTRKLISDHZZCIZ-QGZVFWFLSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BLF1
Assay: Inhibition of mouse brain KIAA1363 incubated for 10 mins prior to rhodamine-tagged fluorophosphonate addition measured after 10 mins by SDS-PAGE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.42, ALogP 4.96, HBA 6, HBD 0, PSA 74.45, QED 0.44
Compound (SMILES): O=C(c1ncc(-c2ccccn2)o1)[C@@H]1COc2cc(Oc3ccccc3)ccc2C1
InChIKey: KTRKLISDHZZCIZ-KRWDZBQOSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BLF1
Assay: Inhibition of mouse brain KIAA1363 incubated for 10 mins prior to rhodamine-tagged fluorophosphonate addition measured after 10 mins by SDS-PAGE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.42, ALogP 4.96, HBA 6, HBD 0, PSA 74.45, QED 0.44
Compound (SMILES): COc1cc2ccc(C(O)(c3cnn[nH]3)C(C)C)cc2cc1OC
InChIKey: ZBZKIRAMMFHRIY-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human recombinant CYP17 lyase activity using 17alpha-hydroxypregnenolone as substrate by HPLC/MS/MS method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 327.38, ALogP 2.87, HBA 5, HBD 2, PSA 80.26, QED 0.75
Compound (SMILES): COc1cc2ccc(C(O)(c3cncs3)C(C)C)cc2cc1OC
InChIKey: RBHSEBMDGMNLDP-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition Assay: CYP17 activity was assayed according to the following procedure. Solutions of each test compound and isozyme inhibitor (ketoconazole) were separately prepared at concentrations of 2700, 540, 90, 18, 3, 0.6 and 0.1 uM by serial dilution with DMSO:ACN (50:50 v/v). The individual test compound and isozyme inhibitor solutions were then diluted 20-fold with deionized water (50:950 v/v) to concentrations of 135, 27, 4.5, 0.9, 0.15, 0.03 and 0.005 uM. The percent of organic solvent attributable to the test compound or inhibitor mixture in the final reaction mixture is 1%. Pooled rat testicular microsome suspension (20 mg/mL) was diluted with phosphate buffer to obtain a 1.25 mg/mL suspension. A solution of NADPH was prepared in phosphate buffer at a concentration of 2.5x. A stock solution of the substrate was prepared in DMSO:MeCN (50:50 v/v), mixed, and diluted in phosphate buffer to obtain a single solution containing the substrate at 5 uM.
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 343.45, ALogP 4.21, HBA 5, HBD 1, PSA 51.58, QED 0.75
Compound (SMILES): COc1cc2ccc(C(O)(c3c[nH]cn3)C(C)C)cc2cc1OC
InChIKey: BTLRYDPMPQJNBN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human hepatocyte microsome CYP3A4 using testosterone as substrate by HPLC/MS/MS method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 326.4, ALogP 3.47, HBA 4, HBD 2, PSA 67.37, QED 0.75
Compound (SMILES): CC(C)C(O)(c1ccc2cc(OC(F)F)c(OC(F)F)cc2c1)c1cnn[nH]1
InChIKey: ZBRAJOQFSNYJMF-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human recombinant CYP17 hydroxylase activity by HPLC/MS/MS method
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 399.34, ALogP 4.05, HBA 5, HBD 2, PSA 80.26, QED 0.59
Compound (SMILES): CC(C)C(O)(c1ccc2cc(OCC(F)(F)F)c(OCC(F)(F)F)cc2c1)c1c[nH]nn1
InChIKey: XJVOQAFXKZKDRC-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human recombinant CYP17 hydroxylase activity by HPLC/MS/MS method
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 463.38, ALogP 4.73, HBA 5, HBD 2, PSA 80.26, QED 0.5
Compound (SMILES): CC(C)C(O)(c1ccc2cc(-c3cnco3)ccc2c1)c1cnn[nH]1
InChIKey: FPFLLZAGPFEDBQ-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human recombinant CYP17 hydroxylase activity by HPLC/MS/MS method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 334.38, ALogP 3.5, HBA 5, HBD 2, PSA 87.83, QED 0.6
Compound (SMILES): CC(C)C(O)(c1ccc2cc(OC(F)F)ccc2c1)c1c[nH]nn1
InChIKey: DLIXONPOBWMUIO-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human recombinant CYP17 hydroxylase activity by HPLC/MS/MS method
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 333.34, ALogP 3.45, HBA 4, HBD 2, PSA 71.03, QED 0.75
Compound (SMILES): CC(C)C(O)(c1ccc2cc(-c3cccs3)ccc2c1)c1c[nH]nn1
InChIKey: WRXRPPQRURPMPT-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human recombinant CYP17 hydroxylase activity by HPLC/MS/MS method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 349.46, ALogP 4.58, HBA 4, HBD 2, PSA 61.8, QED 0.57
Compound (SMILES): COc1cccc(Cn2cc(C(=O)Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)c(-c3ccc(C)cc3)n2)c1
InChIKey: KQSPAAPFKIEUGH-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) EUB0001174a NR1H4
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 560.68, ALogP 4.5, HBA 7, HBD 1, PSA 102.76, QED 0.34
Compound (SMILES): COc1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2)[C@]12CC[C@]1(O)[C@H]3[C@H](O2)C(=O)N1Cc1ccccc1
InChIKey: GGKIVHDNBHPNFR-HJGLZJKISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum membrane
Measurement: Ki = 248.1 nM (pChEMBL 6.610000133514404)
Descriptors: MW 502.61, ALogP 2.96, HBA 6, HBD 2, PSA 82.47, QED 0.65
Compound (SMILES): O=C1[C@H]2O[C@@]34CC[C@@]5(OCOc6c(O)ccc7c6[C@@]3(CCN(CC3CC3)[C@@H]4C7)[C@H]25)N1Cc1ccccc1
InChIKey: XATNEAMXYXBFBX-HJGLZJKISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum membrane
Measurement: Ki = 5.14 nM (pChEMBL 8.289999961853027)
Descriptors: MW 500.6, ALogP 3.32, HBA 6, HBD 1, PSA 71.47, QED 0.69
Compound (SMILES): CN1CC[C@@]23c4c5ccc(O)c4OCO[C@]46CC[C@@]2(O[C@H](C(=O)N4Cc2ccccc2)[C@H]63)[C@H]1C5
InChIKey: GMYGREYAJXZCDV-VXDHFRBISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum membrane
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 460.53, ALogP 2.54, HBA 6, HBD 1, PSA 71.47, QED 0.74
Compound (SMILES): CC(C)CN1CC[C@@]23c4c5ccc(O)c4OCO[C@]46CC[C@@]2(O[C@H](C(=O)N4Cc2ccccc2)[C@H]63)[C@H]1C5
InChIKey: UPAZZKNYLSZQFB-HJGLZJKISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum membrane
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 502.61, ALogP 3.57, HBA 6, HBD 1, PSA 71.47, QED 0.69
Compound (SMILES): C=CCN1CC[C@@]23c4c5ccc(O)c4OCO[C@]46CC[C@@]2(O[C@H](C(=O)N4Cc2ccccc2)[C@H]63)[C@H]1C5
InChIKey: CPQZLWPWUDCRPX-HRPGWMCCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum membrane
Measurement: Ki = 56.6 nM (pChEMBL 7.25)
Descriptors: MW 486.57, ALogP 3.1, HBA 6, HBD 1, PSA 71.47, QED 0.67
Compound (SMILES): O=C1[C@H]2O[C@@]34CC[C@@]5(OCOc6c(O)ccc7c6[C@@]3(CCN(CCc3ccccc3)[C@@H]4C7)[C@H]25)N1Cc1ccccc1
InChIKey: BOWOPEVIHUYMAZ-KRGIVBCISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum membrane
Measurement: Ki = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 550.66, ALogP 4.16, HBA 6, HBD 1, PSA 71.47, QED 0.51
Compound (SMILES): O=C1[C@H]2O[C@@]34CC[C@@]5(OCOc6c(O)ccc7c6[C@@]3(CCN(CC3CC3)[C@@H]4C7)[C@H]25)N1c1ccccc1
InChIKey: MWNDHOWKMXFYLQ-HRPGWMCCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum membrane
Measurement: Ki = 1.69 nM (pChEMBL 8.770000457763672)
Descriptors: MW 486.57, ALogP 3.33, HBA 6, HBD 1, PSA 71.47, QED 0.72
Compound (SMILES): O=C1[C@H]2O[C@@]34CC[C@@]5(OCOc6c(O)ccc7c6[C@@]3(CCN(CC3CC3)[C@@H]4C7)[C@H]25)N1CCc1ccccc1
InChIKey: ASWPFFLMSHOYIM-NLIGWKNISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum membrane
Measurement: Ki = 1.94 nM (pChEMBL 8.710000038146973)
Descriptors: MW 514.62, ALogP 3.37, HBA 6, HBD 1, PSA 71.47, QED 0.66
Compound (SMILES): N#Cc1cccc(Cn2cc(NC(=O)c3n[nH]c4ccccc34)cn2)c1
InChIKey: QOSKBOUKENYWAA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human His-tagged full length AURKA using kemptide peptide as substrate after 60 mins
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 342.36, ALogP 2.93, HBA 5, HBD 2, PSA 99.39, QED 0.6
Compound (SMILES): COc1ccc(C(=O)N2CCN(CCOc3ccccc3)CC2)cc1
InChIKey: CJXHLCBUPVLQCG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2R expressed in CHOK1 cells assessed as inhibition of dopamine-induced beta-arrestin recruitment measured after 120 mins by beta-galactosidase based PathHunter assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.42, ALogP 2.53, HBA 4, HBD 0, PSA 42.01, QED 0.81
Compound (SMILES): O=C(COc1ccc2ccccc2c1)N1CCN(C(=O)Cc2ccccc2)CC1
InChIKey: BPTCJGVNSUEYAM-UHFFFAOYSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at EBI2 receptor in human U937 cells assessed as inhibition of 7-alpha,25-OHC-induced cell migration after 3 hrs by flow cytometric analysis
Measurement: IC50 = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 388.47, ALogP 3.13, HBA 3, HBD 0, PSA 49.85, QED 0.67
Compound (SMILES): Cc1ccc(OCC(=O)N2CCN(C(=O)Cc3ccccc3)CC2)cc1C
InChIKey: OZFSNYWIRVFTSZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U6B2
Assay: Antagonist activity at recombinant mouse EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 366.46, ALogP 2.6, HBA 3, HBD 0, PSA 49.85, QED 0.82
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)N1CCN(C(=O)Cc2ccccc2)CC1
InChIKey: WEMKDXBKPLKJDT-DHZHZOJOSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U6B2
Assay: Antagonist activity at recombinant mouse EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 413.32, ALogP 3.38, HBA 2, HBD 0, PSA 40.62, QED 0.72
Compound (SMILES): Cc1ccc(/C=C/C(=O)N2CCN(C(=O)Cc3ccccc3)CC2)cc1
InChIKey: RDBPWRPWFJWWTN-VAWYXSNFSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U6B2
Assay: Antagonist activity at recombinant mouse EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 348.45, ALogP 2.92, HBA 2, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CCN(C(=O)Cc3ccccc3)CC2)cc1
InChIKey: ATIPICKETVGRGE-FMIVXFBMSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U6B2
Assay: Antagonist activity at recombinant mouse EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 364.45, ALogP 2.62, HBA 3, HBD 0, PSA 49.85, QED 0.77
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCN(C(=O)Cc2ccccc2)CC1
InChIKey: WDZLLVLOVVTTEO-VQHVLOKHSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U6B2
Assay: Antagonist activity at recombinant mouse EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 403.31, ALogP 3.92, HBA 2, HBD 0, PSA 40.62, QED 0.73
Compound (SMILES): Cc1ccc(/C=C/C(=O)N2CCN(C(=O)Cc3ccccc3)CC2)cc1F
InChIKey: NGIXJVXQSKKFLC-MDZDMXLPSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U6B2
Assay: Antagonist activity at recombinant mouse EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 366.44, ALogP 3.06, HBA 2, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CCN(C(=O)c3cccc(C)c3)CC2)cc1
InChIKey: UTJGAMJRQCMZJM-DHZHZOJOSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U6B2
Assay: Antagonist activity at recombinant mouse EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 364.44, ALogP 3, HBA 3, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIKey: IJDOLSDVADCVOO-NYYWCZLTSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U6B2
Assay: Antagonist activity at recombinant mouse EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 418.42, ALogP 3.71, HBA 3, HBD 0, PSA 49.85, QED 0.71
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1
InChIKey: SFGNFJHYZWZCMR-NYYWCZLTSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U6B2
Assay: Antagonist activity at recombinant mouse EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 429.31, ALogP 3.46, HBA 3, HBD 0, PSA 49.85, QED 0.7
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1
InChIKey: ZOFQKWPYOSTVOH-KPKJPENVSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U6B2
Assay: Antagonist activity at recombinant mouse EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 364.44, ALogP 3, HBA 3, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CCN(C(=O)c3ccc(OC)cc3)CC2)cc1
InChIKey: VDNZNRMNHMVISM-LFYBBSHMSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U6B2
Assay: Antagonist activity at recombinant mouse EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 380.44, ALogP 2.7, HBA 4, HBD 0, PSA 59.08, QED 0.75
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CCN(C(=O)c3ccc(N(C)C)cc3)CC2)cc1
InChIKey: YMKFNTFRSBDTKS-AWNIVKPZSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U6B2
Assay: Antagonist activity at recombinant mouse EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 393.49, ALogP 2.76, HBA 4, HBD 0, PSA 53.09, QED 0.73
Compound (SMILES): COC(=O)c1ccc(C(=O)N2CCN(C(=O)/C=C/c3ccc(OC)cc3)CC2)cc1
InChIKey: GAFKEGIATDNNBZ-LFYBBSHMSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U6B2
Assay: Antagonist activity at recombinant mouse EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 408.45, ALogP 2.48, HBA 5, HBD 0, PSA 76.15, QED 0.56
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CCN(C(=O)c3ccc4c(c3)CCO4)CC2)cc1
InChIKey: KORXTZSQLAAUIS-RUDMXATFSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U6B2
Assay: Antagonist activity at recombinant mouse EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 392.46, ALogP 2.63, HBA 4, HBD 0, PSA 59.08, QED 0.75
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CCN(C(=O)c3ccc(Cl)c(C)c3)CC2)cc1
InChIKey: SUFWNATZTNAVJS-BJMVGYQFSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U6B2
Assay: Antagonist activity at recombinant mouse EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 398.89, ALogP 3.65, HBA 3, HBD 0, PSA 49.85, QED 0.74
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CCN(C(=O)c3ccc(C)c(C)c3)CC2)cc1
InChIKey: ICVHOHKWQRXBSS-YRNVUSSQSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U6B2
Assay: Antagonist activity at recombinant mouse EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 378.47, ALogP 3.31, HBA 3, HBD 0, PSA 49.85, QED 0.77
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)N1CCN(C(=O)c2ccc3c(c2)CCO3)CC1
InChIKey: XSDYJMGJOUKTIG-FPYGCLRLSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U6B2
Assay: Antagonist activity at recombinant mouse EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 396.87, ALogP 3.27, HBA 3, HBD 0, PSA 49.85, QED 0.75
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)N1CCN(C(=O)c2ccc3c(c2)CCO3)CC1
InChIKey: MNPPWOAWYZGUBL-FPYGCLRLSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U6B2
Assay: Antagonist activity at recombinant mouse EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 441.33, ALogP 3.38, HBA 3, HBD 0, PSA 49.85, QED 0.69
Compound (SMILES): COc1ccc(C(=O)N2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cc1
InChIKey: OFHXXBRBGWUOHR-NYYWCZLTSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at recombinant human EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 429.31, ALogP 3.46, HBA 3, HBD 0, PSA 49.85, QED 0.7
Compound (SMILES): CC(=O)Oc1cc2ccc(=O)oc2cc1OC(C)=O
InChIKey: JPHZGTWMPATBDI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 48.2 nM (pChEMBL 7.320000171661377)
Descriptors: MW 262.22, ALogP 1.64, HBA 6, HBD 0, PSA 82.81, QED 0.46
Compound (SMILES): O=C(Oc1cc2ccc(=O)oc2cc1OC(=O)c1ccccc1)c1ccccc1
InChIKey: QBDISGMDJVZAKB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 292.4 nM (pChEMBL 6.53000020980835)
Descriptors: MW 386.36, ALogP 4.23, HBA 6, HBD 0, PSA 82.81, QED 0.3
Compound (SMILES): CNc1oc(-c2cccc(Cl)c2Cl)nc1C#N
InChIKey: DGGBONAICBOTBD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of N-terminal His6-tagged human epithelial 15-lipoxygenase-2 using arachidonic acid as substrate by UV-vis spectrometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 268.1, ALogP 3.56, HBA 4, HBD 1, PSA 61.85, QED 0.9
Compound (SMILES): CNc1oc(-c2ccc(Cl)c(Cl)c2)nc1C#N
InChIKey: MTKMTALYHIOLPG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of N-terminal His6-tagged human epithelial 15-lipoxygenase-2 using arachidonic acid as substrate by UV-vis spectrometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 268.1, ALogP 3.56, HBA 4, HBD 1, PSA 61.85, QED 0.9
Compound (SMILES): CNc1sc(-c2cccc3ccccc23)nc1C#N
InChIKey: NKRUURKJNKWXSA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of N-terminal His6-tagged human epithelial 15-lipoxygenase-2 using arachidonic acid as substrate by UV-vis spectrometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 265.34, ALogP 3.88, HBA 4, HBD 1, PSA 48.71, QED 0.76
Compound (SMILES): N#Cc1cccc(Cn2cc(NC(=O)c3n[nH]c4cc(-c5cn[nH]c5)ccc34)cn2)c1
InChIKey: LBYBJJIMARLHMV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human His-tagged full length AURKA using kemptide peptide as substrate after 60 mins
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 408.43, ALogP 3.32, HBA 6, HBD 3, PSA 128.07, QED 0.41
Compound (SMILES): CN(C)CC[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3cc(-c4cn[nH]c4)ccc23)cn1
InChIKey: NCXHAHGMYXETMO-QHCPKHFHSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human His-tagged full length AURKA using kemptide peptide as substrate after 60 mins
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 454.54, ALogP 3.94, HBA 6, HBD 3, PSA 107.52, QED 0.33
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1nc3ccc(Cl)nc3s1)c1c(O)ccc(Cl)c12
InChIKey: SGRORDSPRIKCOQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Scintillation Proximity Assay (SPA): A SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Y1 receptors (The P2Y1 receptor membranes were provided by Biology and the cloning of the receptor and P2Y1 receptor membrane preparation is same as described by Biology). Binding reactions were performed in 384-well OptiPlates (PerkinElmer Life Sciences, Cat #6007299) in a volume of 50 uL containing 15 fmol of P2Y1 receptor (1.7 ug of total protein), 0.3 nM [33P] 2MeS-ADP (PerkinElmer; 2,000 Ci/mmol), various concentrations of the test compound (usually between 10 uM and 160 pM) in Buffer B containing 1% DMSO in assay buffer (15 mM, HEPES, 145 mM potassium chloride, 5 mM sodium Chloride, 5 mM EDTA, 0.1 mM MgCl2, pH 7.4) and 100 ug of SPA bead (WGA polystyrene Image beads, #RPNQ 0260V, Amersham). Reactions were allowed to proceed to completion at room temperature for 1 hour followed by centrifugation of the plate for 5 min. About 40 uL of the aqueous soluttion was aspirated. Plates were sealed and the [33P] 2MeS-ADP bound to the P2Y1 receptor membranes that were bound to the SPA bead were determined in a Gen 4 LEADSEEKERSM (Amersham) Image Reader. Dose-response curves (IC50) were fit by non-linear regression (Toolset an in house data processing program) and binding constants (Ki) calculated using the Cheng-Prusoff relationship (Ki=IC50/(1+L/Kd) in which a Kd for 2MeS-ADP to the P2Y1 receptor was determined to be 14 nM.
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 611.6, ALogP 7.88, HBA 7, HBD 3, PSA 93.62, QED 0.2
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2ccccc2NC(=O)c2ccc3ccccc3c2)c1
InChIKey: LTAXJANBEUKPEG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of Gal4-tagged PPARalpha ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 410.43, ALogP 5.04, HBA 3, HBD 3, PSA 95.5, QED 0.43
Compound (SMILES): CCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChIKey: WHPRJGWBPKEYNT-UHFFFAOYSA-N
Target: Macrophage-expressed gene 1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M385
Assay: Inhibition of mPGES1 in IL-1beta stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 synthase activity after 15 mins using PGH2 substrate by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 224.26, ALogP 2.36, HBA 4, HBD 2, PSA 74.6, QED 0.55
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccccc3F)[nH]c3ccc(Cl)cc23)c1
InChIKey: PFWZSDLQZGVERZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase L100I mutant using [3H]dTTP by scintillation counting
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 470.95, ALogP 5.34, HBA 3, HBD 2, PSA 79.03, QED 0.41
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3cccc(F)c3)[nH]c3ccc(Cl)cc23)c1
InChIKey: CGZMGUYTVASJAL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase L100I mutant using [3H]dTTP by scintillation counting
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 470.95, ALogP 5.34, HBA 3, HBD 2, PSA 79.03, QED 0.41
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccc(F)cc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: QUJVYRZJKYTIDQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase L100I mutant using [3H]dTTP by scintillation counting
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 470.95, ALogP 5.34, HBA 3, HBD 2, PSA 79.03, QED 0.41
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)c3ccccc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: HQXBICNDMZIHKY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as reduction in enzyme activity
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 466.99, ALogP 5.76, HBA 3, HBD 2, PSA 79.03, QED 0.39
Compound (SMILES): Cc1cc(C)cc(CNC(=O)c2[nH]c3ccc(Cl)cc3c2S(=O)(=O)c2cc(C)cc(C)c2)c1
InChIKey: ZNXAOHJFAGAAEO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase L100I mutant using [3H]dTTP by scintillation counting
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 481.02, ALogP 5.82, HBA 3, HBD 2, PSA 79.03, QED 0.38
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCc3ccccc3Cl)[nH]c3ccc(Cl)cc23)c1
InChIKey: CFXBVJSFEAFESL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase L100I mutant using [3H]dTTP by scintillation counting
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 501.44, ALogP 5.9, HBA 3, HBD 2, PSA 79.03, QED 0.35
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCc3cccc(Cl)c3)[nH]c3ccc(Cl)cc23)c1
InChIKey: JWSYHRYRAITBIX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase L100I mutant using [3H]dTTP by scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 501.44, ALogP 5.9, HBA 3, HBD 2, PSA 79.03, QED 0.35
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCc3ccc(Cl)cc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: ADNSEXSEOGVSRN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase L100I mutant using [3H]dTTP by scintillation counting
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 501.44, ALogP 5.9, HBA 3, HBD 2, PSA 79.03, QED 0.35
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCc3ccccc3C)[nH]c3ccc(Cl)cc23)c1
InChIKey: JUASPYBAVZOJMN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase L100I mutant using [3H]dTTP by scintillation counting
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 481.02, ALogP 5.55, HBA 3, HBD 2, PSA 79.03, QED 0.38
Compound (SMILES): Cc1cccc(CCNC(=O)c2[nH]c3ccc(Cl)cc3c2S(=O)(=O)c2cc(C)cc(C)c2)c1
InChIKey: JIIUDBUJWIXJQI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase L100I mutant using [3H]dTTP by scintillation counting
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 481.02, ALogP 5.55, HBA 3, HBD 2, PSA 79.03, QED 0.38
Compound (SMILES): Cc1ccc(CCNC(=O)c2[nH]c3ccc(Cl)cc3c2S(=O)(=O)c2cc(C)cc(C)c2)cc1
InChIKey: MDXGUIKDIGFIGT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase L100I mutant using [3H]dTTP by scintillation counting
Measurement: IC50 = 16250 nM (pChEMBL 4.789999961853027)
Descriptors: MW 481.02, ALogP 5.55, HBA 3, HBD 2, PSA 79.03, QED 0.38
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@H](C)c3ccccc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: HQXBICNDMZIHKY-QGZVFWFLSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase L100I mutant using [3H]dTTP by scintillation counting
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 466.99, ALogP 5.76, HBA 3, HBD 2, PSA 79.03, QED 0.39
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@@H](C)c3ccccc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: HQXBICNDMZIHKY-KRWDZBQOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase L100I mutant using [3H]dTTP by scintillation counting
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 466.99, ALogP 5.76, HBA 3, HBD 2, PSA 79.03, QED 0.39
Compound (SMILES): O=C(N1CCCCC1c1ccccc1)n1cc(-c2ccc(-c3cccc(CO)c3)cc2)nn1
InChIKey: GICNKPZHUCVFNM-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: In situ inhibition of ABHD6 in mouse Neuro2a cells after 4 hrs by ABPP-SILAC-based LC-MS/MS analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 438.53, ALogP 5.3, HBA 5, HBD 1, PSA 71.25, QED 0.47