lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(-c2cccc(F)c2)nc2sc(Cc3ccccc3)cc12
InChIKey: BRMQUXUPXMYYIL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHOK1 cells assessed as inhibition of R-PIA/forskolin-induced cAMP accumulation incubated for 15 mins prior to R-PIA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 335.41, ALogP 4.67, HBA 4, HBD 1, PSA 51.8, QED 0.59
Compound (SMILES): Nc1nc(-c2cccc(C(F)(F)F)c2)nc2sc(Cc3ccccc3)cc12
InChIKey: PKRVBBALEJXYBE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHOK1 cells assessed as inhibition of R-PIA/forskolin-induced cAMP accumulation incubated for 15 mins prior to R-PIA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 385.41, ALogP 5.55, HBA 4, HBD 1, PSA 51.8, QED 0.5
Compound (SMILES): COc1cccc(-c2nc(N)c3cc(Cc4ccccc4)sc3n2)c1
InChIKey: ULJTUNXFPWCVPW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHOK1 cells assessed as inhibition of R-PIA/forskolin-induced cAMP accumulation incubated for 15 mins prior to R-PIA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 347.44, ALogP 4.54, HBA 5, HBD 1, PSA 61.03, QED 0.59
Compound (SMILES): Nc1nc(-c2ccccn2)nc2sc(Cc3ccccc3)cc12
InChIKey: BCOZEEXKYOJQRS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHOK1 cells assessed as inhibition of R-PIA/forskolin-induced cAMP accumulation incubated for 15 mins prior to R-PIA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 3713 nM (pChEMBL 5.429999828338623)
Descriptors: MW 318.41, ALogP 3.93, HBA 5, HBD 1, PSA 64.69, QED 0.62
Compound (SMILES): Nc1nc(-c2cccnc2)nc2sc(Cc3ccccc3)cc12
InChIKey: ZIPXHYWCPDUDDE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHOK1 cells assessed as inhibition of R-PIA/forskolin-induced cAMP accumulation incubated for 15 mins prior to R-PIA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 1418 nM (pChEMBL 5.849999904632568)
Descriptors: MW 318.41, ALogP 3.93, HBA 5, HBD 1, PSA 64.69, QED 0.62
Compound (SMILES): Nc1nc(-c2ccncc2)nc2sc(Cc3ccccc3)cc12
InChIKey: YRAKFXFULYRCLD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHOK1 cells assessed as inhibition of R-PIA/forskolin-induced cAMP accumulation incubated for 15 mins prior to R-PIA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 812 nM (pChEMBL 6.090000152587891)
Descriptors: MW 318.41, ALogP 3.93, HBA 5, HBD 1, PSA 64.69, QED 0.62
Compound (SMILES): Nc1nc(-c2cnccn2)nc2sc(Cc3ccccc3)cc12
InChIKey: WOPLPHFZOGXYJK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHOK1 cells assessed as inhibition of R-PIA/forskolin-induced cAMP accumulation incubated for 15 mins prior to R-PIA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 319.39, ALogP 3.32, HBA 6, HBD 1, PSA 77.58, QED 0.63
Compound (SMILES): Nc1nc(-c2ncccn2)nc2sc(Cc3ccccc3)cc12
InChIKey: ZAJVOCNBXNLYGC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHOK1 cells assessed as inhibition of R-PIA/forskolin-induced cAMP accumulation incubated for 15 mins prior to R-PIA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 618 nM (pChEMBL 6.210000038146973)
Descriptors: MW 319.39, ALogP 3.32, HBA 6, HBD 1, PSA 77.58, QED 0.63
Compound (SMILES): N#Cc1cccc(-c2nc(N)c3cc(Cc4ccccc4)sc3n2)n1
InChIKey: BCIJZIDPONGWKE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHOK1 cells assessed as inhibition of R-PIA/forskolin-induced cAMP accumulation incubated for 15 mins prior to R-PIA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 343.42, ALogP 3.8, HBA 6, HBD 1, PSA 88.48, QED 0.61
Compound (SMILES): Nc1nc(-c2cccc(Cl)n2)nc2sc(Cc3ccccc3)cc12
InChIKey: AZFPAXQMFUACBE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHOK1 cells assessed as inhibition of R-PIA/forskolin-induced cAMP accumulation incubated for 15 mins prior to R-PIA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 352.85, ALogP 4.58, HBA 5, HBD 1, PSA 64.69, QED 0.55
Compound (SMILES): N#Cc1cncc(-c2nc(N)c3cc(Cc4ccccc4)sc3n2)c1
InChIKey: GSYLTEPLLSSIKX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2a receptor expressed in CHOK1 cells assessed as inhibition of NECA/forskolin-induced cAMP accumulation incubated for 15 mins prior to NECA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki > 168 nM (pChEMBL 6.775000095367432)
Descriptors: MW 343.42, ALogP 3.8, HBA 6, HBD 1, PSA 88.48, QED 0.61
Compound (SMILES): Cc1ccc(-c2nc(N)c3cc(CCc4ccccc4)sc3n2)o1
InChIKey: CZCQGKAJTJOUKQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHOK1 cells assessed as inhibition of R-PIA/forskolin-induced cAMP accumulation incubated for 15 mins prior to R-PIA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 2784 nM (pChEMBL 5.550000190734863)
Descriptors: MW 335.43, ALogP 4.63, HBA 5, HBD 1, PSA 64.94, QED 0.59
Compound (SMILES): COc1ccccc1Cc1cc2c(N)nc(-c3ccc(C)o3)nc2s1
InChIKey: YGURUQQTVSHGEJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHOK1 cells assessed as inhibition of R-PIA/forskolin-induced cAMP accumulation incubated for 15 mins prior to R-PIA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 351.43, ALogP 4.44, HBA 6, HBD 1, PSA 74.17, QED 0.59
Compound (SMILES): Cc1ccc(-c2nc(N)c3cc(Cc4ccccc4Cl)sc3n2)o1
InChIKey: MYJRPHGICROETI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHOK1 cells assessed as inhibition of R-PIA/forskolin-induced cAMP accumulation incubated for 15 mins prior to R-PIA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 355.85, ALogP 5.09, HBA 5, HBD 1, PSA 64.94, QED 0.56
Compound (SMILES): Cc1ccc(-c2nc(N)c3cc(Cc4ccccc4F)sc3n2)o1
InChIKey: SIHPOFYQCVJROB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHOK1 cells assessed as inhibition of R-PIA/forskolin-induced cAMP accumulation incubated for 15 mins prior to R-PIA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki < 16 nM (pChEMBL 7.796000003814697)
Descriptors: MW 339.39, ALogP 4.57, HBA 5, HBD 1, PSA 64.94, QED 0.59
Compound (SMILES): Cc1ccc(-c2nc(N)c3cc(C(C)c4ccccc4)sc3n2)o1
InChIKey: BOOIVHMUPCSFPC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHOK1 cells assessed as inhibition of R-PIA/forskolin-induced cAMP accumulation incubated for 15 mins prior to R-PIA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 335.43, ALogP 4.99, HBA 5, HBD 1, PSA 64.94, QED 0.57
Compound (SMILES): CCc1ccc(-c2nc(N)c3cc(Cc4ccccc4)sc3n2)o1
InChIKey: ANVWGBHEIKDLMZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHOK1 cells assessed as inhibition of R-PIA/forskolin-induced cAMP accumulation incubated for 15 mins prior to R-PIA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 335.43, ALogP 4.69, HBA 5, HBD 1, PSA 64.94, QED 0.59
Compound (SMILES): CC(C)c1ccc(-c2nc(N)c3cc(Cc4ccccc4)sc3n2)o1
InChIKey: BVTZXEVYMYHUKI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHOK1 cells assessed as inhibition of R-PIA/forskolin-induced cAMP accumulation incubated for 15 mins prior to R-PIA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 349.46, ALogP 5.25, HBA 5, HBD 1, PSA 64.94, QED 0.55
Compound (SMILES): Cc1cc(SSc2cc(C)nn2-c2ccccc2)n(-c2ccccc2)n1
InChIKey: NIJWTRSAOSNCDN-UHFFFAOYSA-N
Target: High affinity immunoglobulin gamma Fc receptor I (SINGLE PROTEIN), Homo sapiens
UniProt: P12314
Assay: Inhibition of FCgamma receptor in human PBMC assessed as inhibition of opsonized RBC phagocytosis incubated for 1 hr prior to RBC addition measured after 2 hrs by monocyte monolayer assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 378.53, ALogP 5.47, HBA 6, HBD 0, PSA 35.64, QED 0.43
Compound (SMILES): COc1ccc(C)nc1NS(=O)(=O)c1ccc(-c2ccc(C#N)cc2)cc1
InChIKey: CRHLETHKBQEMTI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human HEK293 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.44, ALogP 3.74, HBA 5, HBD 1, PSA 92.08, QED 0.73
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2)c1
InChIKey: JBWDWAQYTUJKQF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human HEK293 cells
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 363.44, ALogP 4.04, HBA 4, HBD 1, PSA 82.85, QED 0.76
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2)nc1C
InChIKey: PUZJTIRBRVVVSX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human HEK293 cells
Measurement: EC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 363.44, ALogP 4.04, HBA 4, HBD 1, PSA 82.85, QED 0.76
Compound (SMILES): Cc1ccc(F)c(NS(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2)n1
InChIKey: ZHKFLSRNLYZTFV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human HEK293 cells
Measurement: EC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 367.41, ALogP 3.87, HBA 4, HBD 1, PSA 82.85, QED 0.76
Compound (SMILES): Cc1nc(NS(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2)ccc1F
InChIKey: UWNYAFXSMIWCBL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human HEK293 cells
Measurement: EC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 367.41, ALogP 3.87, HBA 4, HBD 1, PSA 82.85, QED 0.76
Compound (SMILES): N#Cc1ccc(-c2ccc(S(=O)(=O)Nc3ccc4ccccc4n3)cc2)cc1
InChIKey: BLNIEDYQLOQOTI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human HEK293 cells
Measurement: EC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 385.45, ALogP 4.57, HBA 4, HBD 1, PSA 82.85, QED 0.56
Compound (SMILES): N#Cc1ccc(-c2ccc(S(=O)(=O)Nc3ccc4ncccc4n3)cc2)cc1
InChIKey: YRGNSWPETKWGFR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human HEK293 cells
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 386.44, ALogP 3.97, HBA 5, HBD 1, PSA 95.74, QED 0.57
Compound (SMILES): Cc1cc(N)nc(NS(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2)c1
InChIKey: XRGIKGDSURWPTL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human HEK293 cells
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 364.43, ALogP 3.31, HBA 5, HBD 2, PSA 108.87, QED 0.74
Compound (SMILES): N#Cc1ccc(-c2ccc(S(=O)(=O)Nc3cccc(CO)n3)cc2)cc1
InChIKey: QIBFIVOOCHMBQW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human HEK293 cells
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 365.41, ALogP 2.91, HBA 5, HBD 2, PSA 103.08, QED 0.72
Compound (SMILES): CC(O)c1cccc(NS(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2)n1
InChIKey: XLTLFFJHEWSEJG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human HEK293 cells
Measurement: EC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 379.44, ALogP 3.47, HBA 5, HBD 2, PSA 103.08, QED 0.71
Compound (SMILES): C[C@@H](O)c1cccc(NS(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2)n1
InChIKey: XLTLFFJHEWSEJG-CQSZACIVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human HEK293 cells
Measurement: EC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 379.44, ALogP 3.47, HBA 5, HBD 2, PSA 103.08, QED 0.71
Compound (SMILES): C[C@H](O)c1cccc(NS(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2)n1
InChIKey: XLTLFFJHEWSEJG-AWEZNQCLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human HEK293 cells
Measurement: EC50 = 1161 nM (pChEMBL 5.929999828338623)
Descriptors: MW 379.44, ALogP 3.47, HBA 5, HBD 2, PSA 103.08, QED 0.71
Compound (SMILES): CC[C@@H](O)c1cccc(NS(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2)n1
InChIKey: YHIWRNUXTCDIEZ-HXUWFJFHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human HEK293 cells
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 393.47, ALogP 3.86, HBA 5, HBD 2, PSA 103.08, QED 0.66
Compound (SMILES): CC[C@H](O)c1cccc(NS(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2)n1
InChIKey: YHIWRNUXTCDIEZ-FQEVSTJZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human HEK293 cells
Measurement: EC50 = 936 nM (pChEMBL 6.03000020980835)
Descriptors: MW 393.47, ALogP 3.86, HBA 5, HBD 2, PSA 103.08, QED 0.66
Compound (SMILES): N#Cc1ccc(-c2ccc(S(=O)(=O)Nc3cccc(CCO)n3)cc2)cc1
InChIKey: DXTJRDMZJMSNCP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human HEK293 cells
Measurement: EC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 379.44, ALogP 2.96, HBA 5, HBD 2, PSA 103.08, QED 0.69
Compound (SMILES): N#Cc1ccc(-c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1
InChIKey: DEJLPRSKSNGMCR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human HEK293 cells
Measurement: EC50 = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 335.39, ALogP 3.42, HBA 4, HBD 1, PSA 82.85, QED 0.79
Compound (SMILES): CCN(CC)C(=O)C1(C)Sc2ccccc2-c2c1c1ccccc1n2CCF
InChIKey: LPTQQHWFDGRYJV-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from PBR receptor in Wistar rat heart homogenates
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 396.53, ALogP 5.47, HBA 3, HBD 0, PSA 25.24, QED 0.57
Compound (SMILES): CCN(CC)C(=O)C1Sc2ccccc2-c2c1c1cc(OC)ccc1n2CCF
InChIKey: UZKHZSTUQXRUJW-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from PBR receptor in Wistar rat heart homogenates
Measurement: Ki = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 412.53, ALogP 5.3, HBA 4, HBD 0, PSA 34.47, QED 0.55
Compound (SMILES): Nc1nc(-c2ccc(C3CC3)o2)nc2sc(Cc3ccccc3)cc12
InChIKey: NVNOBGYXPMPAEC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHOK1 cells assessed as inhibition of R-PIA/forskolin-induced cAMP accumulation incubated for 15 mins prior to R-PIA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 861 nM (pChEMBL 6.070000171661377)
Descriptors: MW 347.44, ALogP 5, HBA 5, HBD 1, PSA 64.94, QED 0.56
Compound (SMILES): N#Cc1ccc(-c2nc(N)c3cc(Cc4ccccc4)sc3n2)o1
InChIKey: CRBRCZHPLVWUME-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHOK1 cells assessed as inhibition of R-PIA/forskolin-induced cAMP accumulation incubated for 15 mins prior to R-PIA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 3163 nM (pChEMBL 5.5)
Descriptors: MW 332.39, ALogP 4, HBA 6, HBD 1, PSA 88.73, QED 0.61
Compound (SMILES): Nc1nc(-c2ccc(C(F)F)o2)nc2sc(Cc3ccccc3)cc12
InChIKey: AURLHFYBUXKXRM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHOK1 cells assessed as inhibition of R-PIA/forskolin-induced cAMP accumulation incubated for 15 mins prior to R-PIA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 2998 nM (pChEMBL 5.519999980926514)
Descriptors: MW 357.38, ALogP 5.06, HBA 5, HBD 1, PSA 64.94, QED 0.55
Compound (SMILES): COc1ccccc1Cc1cc2c(N)nc(-c3ccc(C(F)F)o3)nc2s1
InChIKey: UAGQRYJXRUJZTP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHOK1 cells assessed as inhibition of R-PIA/forskolin-induced cAMP accumulation incubated for 15 mins prior to R-PIA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 387.41, ALogP 5.07, HBA 6, HBD 1, PSA 74.17, QED 0.52
Compound (SMILES): Nc1nc(C2CCCO2)nc2sc(Cc3ccccc3)cc12
InChIKey: MFDGKTWFFVHPFX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHOK1 cells assessed as inhibition of R-PIA/forskolin-induced cAMP accumulation incubated for 15 mins prior to R-PIA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 2954 nM (pChEMBL 5.53000020980835)
Descriptors: MW 311.41, ALogP 3.72, HBA 5, HBD 1, PSA 61.03, QED 0.8
Compound (SMILES): Nc1nc(-c2ncco2)nc2sc(Cc3ccccc3)cc12
InChIKey: WBPDJKYORJQJOS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHOK1 cells assessed as inhibition of R-PIA/forskolin-induced cAMP accumulation incubated for 15 mins prior to R-PIA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 308.37, ALogP 3.52, HBA 6, HBD 1, PSA 77.83, QED 0.63
Compound (SMILES): Nc1nc(-c2cnco2)nc2sc(Cc3ccccc3)cc12
InChIKey: GQQVMWJRFKUPHG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHOK1 cells assessed as inhibition of R-PIA/forskolin-induced cAMP accumulation incubated for 15 mins prior to R-PIA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 308.37, ALogP 3.52, HBA 6, HBD 1, PSA 77.83, QED 0.63
Compound (SMILES): Cc1csc(-c2nc(N)c3cc(Cc4ccccc4)sc3n2)n1
InChIKey: CGLAAXXKQBXPQP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHOK1 cells assessed as inhibition of R-PIA/forskolin-induced cAMP accumulation incubated for 15 mins prior to R-PIA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 1491 nM (pChEMBL 5.829999923706055)
Descriptors: MW 338.46, ALogP 4.3, HBA 6, HBD 1, PSA 64.69, QED 0.6
Compound (SMILES): CC(C)c1c(/C=C/[C@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)cn1C1CCCCC1.[Na+]
InChIKey: MEBHTQYJINYGAN-XECPIYGWSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of cellular HMG-CoA reductase in cultures of hepatic cells (HEP G2, a human hepatoma cell line)
Measurement: IC50 = 0.106 nM (pChEMBL 9.970000267028809)
Descriptors: MW 443.56, ALogP 5.52, HBA 4, HBD 3, PSA 82.69, QED 0.48
Compound (SMILES): Cc1c(/C=C/[C@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)cn1-c1ccccc1.[Na+]
InChIKey: VFFDESJHNSVRML-DFVOXZGXSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of cellular HMG-CoA reductase in cultures of hepatic cells (HEP G2, a human hepatoma cell line)
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 409.46, ALogP 4.19, HBA 4, HBD 3, PSA 82.69, QED 0.52
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C)CN1Cc2ccccc2C[C@H]1C(=O)NCC(=O)NCc1nc2ccccc2[nH]1
InChIKey: NWCLUPOGVWVFRT-OLILMLBXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for rat brain P2 synaptosome Opioid receptor mu 1
Measurement: Ki = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 539.68, ALogP 3.92, HBA 5, HBD 4, PSA 110.35, QED 0.26
Compound (SMILES): CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@]34C1C([C@H](OC)[C@H]23)[C@]1(OC(C)=O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@](O)(C[C@H]24)[C@@H](OC)[C@@H]1O
InChIKey: XFSBVAOIAHNAPC-OSMXTNFQSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 645.75, ALogP 0.65, HBA 12, HBD 3, PSA 153.45, QED 0.32
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)Cn4nc(CC#N)nc4Cc4ccccc4)O[C@@]3(C)[C@H]1C2
InChIKey: CTJBFJRLIYRRCN-BMILHVPESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Concentration necessary to double the time required for clot formation induced by the addition of 4 NIH u/mL (final concentration) bovine thrombin.
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 518.47
Compound (SMILES): O=C(/C=C/c1ccccc1F)c1ccccc1O
InChIKey: CTLIGLJKORYDHV-MDZDMXLPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected BTI cells using kynuramine as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 242.25, ALogP 3.43, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): CCCCNS(=O)(=O)C(Cc1ccc(NC(=O)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: OGCUZFAGQNKAQM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)-mediated pNPP hydrolysis to 4-nitrophenol after 60 mins by spectrophotometric analysis
Measurement: Ki = 82400 nM (pChEMBL 4.079999923706055)
Descriptors: MW 445.5, ALogP 2.85, HBA 6, HBD 3, PSA 138.6, QED 0.34
Compound (SMILES): O=C(O)C(=O)Nc1ccc(C[C@H](c2nc3ccccc3o2)S(=O)(=O)N(Cc2ccc(Cl)cc2)Cc2ccc(Cl)cc2)cc1
InChIKey: OJJHPFAIGQGOIP-MUUNZHRXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)-mediated pNPP hydrolysis to 4-nitrophenol after 60 mins by spectrophotometric analysis
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 638.53, ALogP 6.47, HBA 6, HBD 2, PSA 129.81, QED 0.17
Compound (SMILES): O=C(O)C(=O)Nc1ccc(CC(c2nc3ccccc3o2)S(=O)(=O)N(Cc2cccc(C(F)(F)F)c2)Cc2cccc(C(F)(F)F)c2)cc1
InChIKey: MEVKDZWDDXMIBY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)-mediated pNPP hydrolysis to 4-nitrophenol after 60 mins by spectrophotometric analysis
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 705.63, ALogP 7.2, HBA 6, HBD 2, PSA 129.81, QED 0.12
Compound (SMILES): O=C(O)C(=O)Nc1ccc(CC(c2nc3ccccc3o2)S(=O)(=O)N(Cc2ccc(C(F)(F)F)cc2)Cc2ccc(C(F)(F)F)cc2)cc1
InChIKey: GHTKXZOHLJALNN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)-mediated pNPP hydrolysis to 4-nitrophenol after 60 mins by spectrophotometric analysis
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 705.63, ALogP 7.2, HBA 6, HBD 2, PSA 129.81, QED 0.12
Compound (SMILES): Brc1ccc(-c2nnc3sc(-c4ccoc4)nn23)cc1
InChIKey: QYCOFCLOPMEREV-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase using p-NPP as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 347.2, ALogP 3.88, HBA 6, HBD 0, PSA 56.22, QED 0.55
Compound (SMILES): O=C(/C=C/CCc1ccccc1)c1ccccc1
InChIKey: WSCWRSSILDQLBE-RIYZIHGNSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Antagonist activity at GPR52 (unknown origin) expressed in HEK293 cells assessed as inhibition of WO459-induced cAMP accumulation preincubated for 15 mins followed by WO459 addition and measured after 30 mins by LANCE Ultra cAMP kit based microplate reader analysis
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 236.31, ALogP 4.06, HBA 1, HBD 0, PSA 17.07, QED 0.56
Compound (SMILES): O=C(O)c1cc2occ(CCc3ccccc3)c2[nH]1
InChIKey: CUCMYHOPTSUPIM-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Competitive inhibition of human recombinant DAAO after 1 hr by coupled enzyme assay in presence of D-serine
Measurement: IC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 255.27, ALogP 3.24, HBA 2, HBD 2, PSA 66.23, QED 0.75
Compound (SMILES): Oc1noc2cc(Cl)c(Cl)cc12
InChIKey: IEAQWYJSDRWQBA-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Competitive inhibition of human recombinant DAAO after 1 hr by coupled enzyme assay in presence of D-serine
Measurement: IC50 = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 204.01, ALogP 2.84, HBA 3, HBD 1, PSA 46.26, QED 0.72
Compound (SMILES): O[C@H]1CC[C@H](c2ccc(OCCCN3CCCCC3)cc2)CC1
InChIKey: VKZMICHNLVMXRJ-UAPYVXQJSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9
Measurement: IC50 = 40300 nM (pChEMBL 4.389999866485596)
Descriptors: MW 317.47, ALogP 3.96, HBA 3, HBD 1, PSA 32.7, QED 0.81
Compound (SMILES): OC1CCC(Cc2ccc(OCCCN3CCCCC3)cc2)CC1
InChIKey: HKFWOTJVDCMHST-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in HEK293 cells after 1 hr by gamma counting analysis
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 331.5, ALogP 4.04, HBA 3, HBD 1, PSA 32.7, QED 0.77
Compound (SMILES): C=CC(O)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: QGMUPTINCBOLIA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in HEK293 cells after 1 hr by gamma counting analysis
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 275.39, ALogP 3.16, HBA 3, HBD 1, PSA 32.7, QED 0.61
Compound (SMILES): CCC(O)(CC)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: OXDUOCLJDKRSAJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in HEK293 cells after 1 hr by gamma counting analysis
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 305.46, ALogP 3.95, HBA 3, HBD 1, PSA 32.7, QED 0.74
Compound (SMILES): CCCC(O)(CCC)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: PETWWIOECLOXGN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in HEK293 cells after 1 hr by gamma counting analysis
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 333.52, ALogP 4.73, HBA 3, HBD 1, PSA 32.7, QED 0.63
Compound (SMILES): C=CCC(O)(CC=C)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: SRYJREKTTRLSIX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in HEK293 cells after 1 hr by gamma counting analysis
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 329.48, ALogP 4.28, HBA 3, HBD 1, PSA 32.7, QED 0.51
Compound (SMILES): OC1(c2ccc(OCCCN3CCCCC3)cc2)CCCC1
InChIKey: OVUPJCFIGACEID-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in HEK293 cells after 1 hr by gamma counting analysis
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 303.45, ALogP 3.7, HBA 3, HBD 1, PSA 32.7, QED 0.81
Compound (SMILES): CCCNC(=O)[C@]1(C)[C@@H](OC(C)=O)CC[C@]2(C)[C@H]3[C@@H](O)c4c(cc(-c5cccnc5)oc4=O)O[C@]3(C)[C@@H](OC(=O)c3ccc(C#N)cc3)C[C@H]21
InChIKey: WLHBQCWPZJERMY-TYQYNULBSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin)
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 683.76, ALogP 4.88, HBA 11, HBD 2, PSA 178.05, QED 0.32
Compound (SMILES): COC(=O)CNC(=O)[C@]1(C)[C@@H](OC(C)=O)CC[C@]2(C)[C@H]3[C@@H](O)c4c(cc(-c5cccnc5)oc4=O)O[C@]3(C)[C@@H](OC(=O)c3ccc(C#N)cc3)C[C@H]21
InChIKey: XRCLQKYZYHWBGT-YIMQSPFDSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin)
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 713.74, ALogP 3.65, HBA 13, HBD 2, PSA 204.35, QED 0.27
Compound (SMILES): CCOC(=O)CNC(=O)[C@]1(C)[C@@H](OC(C)=O)CC[C@]2(C)[C@H]3[C@@H](O)c4c(cc(-c5cccnc5)oc4=O)O[C@]3(C)[C@@H](OC(=O)c3ccc(C#N)cc3)C[C@H]21
InChIKey: ZHFUYHOZGXWEDP-RGVPOABSSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin)
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 727.77, ALogP 4.04, HBA 13, HBD 2, PSA 204.35, QED 0.25
Compound (SMILES): COc1ccc(CNC(=O)[C@]2(C)[C@@H](OC(C)=O)CC[C@]3(C)[C@H]4[C@@H](O)c5c(cc(-c6cccnc6)oc5=O)O[C@]4(C)[C@@H](OC(=O)c4ccc(C#N)cc4)C[C@H]32)c(OC)c1
InChIKey: YBPLVXSCROVJTQ-HIAYPNGJSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 791.85, ALogP 5.69, HBA 13, HBD 2, PSA 196.51, QED 0.2
Compound (SMILES): CCC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc(C#N)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: YTUZSUQDNAGREA-LXGHJNSBSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin)
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 684.74, ALogP 5.31, HBA 12, HBD 1, PSA 175.25, QED 0.25
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](C[C@H](OC(=O)c3ccc(C#N)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@H]23)[C@]1(C)COC(=O)C(C)C
InChIKey: KCVZIKOQIUERQO-UQGXDOBHSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88908
Assay: Inhibition of ACAT2 in mouse hepatic microsome membranes using [1-14C]oleoyl coenzyme A as substrate incubated for 5 mins
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 698.77, ALogP 5.56, HBA 12, HBD 1, PSA 175.25, QED 0.24
Compound (SMILES): Clc1ccc(N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)cc1Cl
InChIKey: BDYKVWRVXQLRPX-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1 in presence of Mn2+
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 435.36, ALogP 5.93, HBA 4, HBD 0, PSA 32.26, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)cc1
InChIKey: VERDULHGTFVKHY-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1 in presence of Mn2+
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 444.56, ALogP 4.12, HBA 5, HBD 0, PSA 66.4, QED 0.47
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCN(c2cc(-c3ccccn3)nc3ccccc23)CC1
InChIKey: RTTRPGNGUNHCDS-MHZLTWQESA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1 in presence of Mn2+
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 479.58, ALogP 3.69, HBA 5, HBD 1, PSA 78.43, QED 0.46
Compound (SMILES): CC(=O)Nc1ncc(CC(=O)N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)s1
InChIKey: AFTGNLNWBPWQIX-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1 in presence of Mn2+
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 472.57, ALogP 3.6, HBA 7, HBD 1, PSA 91.32, QED 0.48
Compound (SMILES): c1ccc(NCCNc2nc(-c3ccccn3)nc3ccccc23)cc1
InChIKey: XIHGSINPKFADRG-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1 in presence of Mn2+
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.42, ALogP 4.22, HBA 5, HBD 2, PSA 62.73, QED 0.51
Compound (SMILES): c1ccc(-c2nc(NCCc3[nH]cc4ccccc34)c3ccccc3n2)nc1
InChIKey: SWRGXCMLOKIKIY-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1 in presence of Mn2+
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 365.44, ALogP 4.83, HBA 4, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): c1ccc(-c2nc(N3CCCCC3)c3ccccc3n2)nc1
InChIKey: VWJBHAJZRMZXAZ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1 in presence of Mn2+
Measurement: EC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 290.37, ALogP 3.68, HBA 4, HBD 0, PSA 41.91, QED 0.72
Compound (SMILES): c1ccc(-c2cc(N3CCCCC3)c3ccccc3n2)nc1
InChIKey: USOJNBCSEBSXNR-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1 in presence of Mn2+
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.38, ALogP 4.29, HBA 3, HBD 0, PSA 29.02, QED 0.7
Compound (SMILES): CC(O)c1ccc(N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)cc1
InChIKey: UQFQVMODAAJALN-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1 in presence of Mn2+
Measurement: EC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 410.52, ALogP 4.68, HBA 5, HBD 1, PSA 52.49, QED 0.53
Compound (SMILES): CCOC(=O)c1ccc(N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)cc1
InChIKey: YTKOBAQQHKWHKR-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1 in presence of Mn2+
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 438.53, ALogP 4.8, HBA 6, HBD 0, PSA 58.56, QED 0.42
Compound (SMILES): O=C(O)c1ccc(N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)cc1
InChIKey: DQTWFIUHKWDTSD-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1 in presence of Mn2+
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.48, ALogP 4.32, HBA 5, HBD 1, PSA 69.56, QED 0.54
Compound (SMILES): CCOC(=O)COc1ccc(N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)cc1
InChIKey: IOCJYWLSXRUGLP-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1 in presence of Mn2+
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 468.56, ALogP 4.57, HBA 7, HBD 0, PSA 67.79, QED 0.37
Compound (SMILES): O=C(O)COc1ccc(N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)cc1
InChIKey: TWVBTSCITSTJLA-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human methionine aminopeptidase 2 in presence of Mn2+
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.5, ALogP 4.09, HBA 6, HBD 1, PSA 78.79, QED 0.48
Compound (SMILES): Oc1ccc(N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)cc1
InChIKey: OQYRBFHDQXGXBC-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1 in presence of Mn2+
Measurement: EC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 382.47, ALogP 4.33, HBA 5, HBD 1, PSA 52.49, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)cc1
InChIKey: HJHAKSODAODVOI-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1 in presence of Mn2+
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 411.47, ALogP 4.53, HBA 6, HBD 0, PSA 75.4, QED 0.36
Compound (SMILES): O=Cc1ccc(N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)cc1
InChIKey: QGWSVGFYCOWDJT-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1 in presence of Mn2+
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 394.48, ALogP 4.44, HBA 5, HBD 0, PSA 49.33, QED 0.48
Compound (SMILES): C=CCOc1ccc(N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)cc1
InChIKey: ORIRHPVKIBSZNT-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1 in presence of Mn2+
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 422.53, ALogP 5.19, HBA 5, HBD 0, PSA 41.49, QED 0.4
Compound (SMILES): COc1ccc(N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)cc1
InChIKey: JSKOBBAIXHUWTC-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1 in presence of Zn2+
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 396.49, ALogP 4.63, HBA 5, HBD 0, PSA 41.49, QED 0.5
Compound (SMILES): COc1ccc(N2CCN(c3cc(-c4ccc(Cl)cn4)nc4ccccc34)CC2)cc1
InChIKey: IJRFLNWTUNYYHP-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1 in presence of Mn2+
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.94, ALogP 5.29, HBA 5, HBD 0, PSA 41.49, QED 0.44
Compound (SMILES): COc1ccc(N2CCN(c3cc(-c4ccc(Br)cn4)nc4ccccc34)CC2)cc1
InChIKey: GOCWMLHCVCWLPK-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1 in presence of Mn2+
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.39, ALogP 5.39, HBA 5, HBD 0, PSA 41.49, QED 0.4
Compound (SMILES): Cc1nc(-c2ccc(Cl)cn2)nc(NC[C@@H](NCCCCc2ccccc2)c2ccccc2)c1Cl
InChIKey: UZZVALJVPJZKDU-RUZDIDTESA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1 in presence of Zn2+
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 506.48, ALogP 6.92, HBA 5, HBD 2, PSA 62.73, QED 0.22
Compound (SMILES): Cc1nc(-c2ccccn2)nc(NCCNc2ccc(C(F)(F)F)cn2)c1Cl
InChIKey: RKRMHCLBTVBYAU-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1 in presence of Zn2+
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.81, ALogP 4.44, HBA 6, HBD 2, PSA 75.62, QED 0.59
Compound (SMILES): Clc1nc(-c2ccccn2)nc2ccccc12
InChIKey: WEQSCSKJHXQJOB-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1 in presence of Mn2+
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 241.68, ALogP 3.35, HBA 3, HBD 0, PSA 38.67, QED 0.61
Compound (SMILES): COc1cc(O)c2c(c1)CC(=O)CCCC(=O)CCC[C@@H](C)OC2=O
InChIKey: KZNJLZNZCKOJIX-GFCCVEGCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor transfected in CHOK1 cells after 60 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 348.4, ALogP 2.98, HBA 6, HBD 1, PSA 89.9, QED 0.78
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](C[C@H](OC(=O)c3ccc(C#N)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@H]23)[C@]1(C)COC(=O)c1ccccc1
InChIKey: ZEECICMMDUHSOU-XPZAPRPFSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin)
Measurement: IC50 = 619 nM (pChEMBL 6.210000038146973)
Descriptors: MW 732.79, ALogP 6.21, HBA 12, HBD 1, PSA 175.25, QED 0.17
Compound (SMILES): CCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@H]23)[C@]1(C)COC(C)=O
InChIKey: ORMKQTVTTFTZHC-NIGCWPKYSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin)
Measurement: IC50 = 897 nM (pChEMBL 6.050000190734863)
Descriptors: MW 597.66, ALogP 4.15, HBA 11, HBD 1, PSA 151.46, QED 0.38
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(=O)C(C)C
InChIKey: VGELTAVHRPURPG-GGOITNCBSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin)
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 611.69, ALogP 4.39, HBA 11, HBD 1, PSA 151.46, QED 0.37
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(=O)c1ccccc1
InChIKey: CHBNSZDABBHCND-HRSZXCBJSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 645.71, ALogP 5.05, HBA 11, HBD 1, PSA 151.46, QED 0.28
Compound (SMILES): CCC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: HQJYCJFUVSNJFK-NIGCWPKYSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin)
Measurement: IC50 = 772 nM (pChEMBL 6.110000133514404)
Descriptors: MW 597.66, ALogP 4.15, HBA 11, HBD 1, PSA 151.46, QED 0.38
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@H]23)[C@]1(C)COC(=O)C(C)C
InChIKey: CPKOQEWIEAGOLE-GGOITNCBSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin)
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 611.69, ALogP 4.39, HBA 11, HBD 1, PSA 151.46, QED 0.37
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@H]23)[C@]1(C)COC(=O)c1ccccc1
InChIKey: GKBIVOBKGQWSLW-HRSZXCBJSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin)
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 645.71, ALogP 5.05, HBA 11, HBD 1, PSA 151.46, QED 0.28
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3[C@@H](O)c4c(cc(-c5cccnc5)oc4=O)O[C@]3(C)[C@@H](OC(=O)c3ccc(C#N)cc3)C[C@H]2[C@]1(C)C(=O)O
InChIKey: JDRFTRQWGQIASU-VRKOFYPXSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin)
Measurement: IC50 > 15200 nM (pChEMBL 4.817999839782715)
Descriptors: MW 642.66, ALogP 4.44, HBA 11, HBD 2, PSA 186.25, QED 0.37
Compound (SMILES): COC(=O)[C@]1(C)[C@@H](OC(C)=O)CC[C@]2(C)[C@H]3[C@@H](O)c4c(cc(-c5cccnc5)oc4=O)O[C@]3(C)[C@@H](OC(=O)c3ccc(C#N)cc3)C[C@H]21
InChIKey: POGNFPWKPIMOBK-KKGKHKOLSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin)
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 656.69, ALogP 4.53, HBA 12, HBD 1, PSA 175.25, QED 0.3
Compound (SMILES): CCC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc(C#N)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(=O)CC
InChIKey: LITJWEWIVJZXSL-MOOCLLNDSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin)
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 698.77, ALogP 5.7, HBA 12, HBD 1, PSA 175.25, QED 0.22
Compound (SMILES): CC(C)C(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc(C#N)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(=O)C(C)C
InChIKey: LNHXCGUBABIYJG-XFMJBVJYSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin)
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 726.82, ALogP 6.19, HBA 12, HBD 1, PSA 175.25, QED 0.21