lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCS(=O)(=O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O
InChIKey: UMQMEOXJZHPPBS-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate addition measured after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 408.52, ALogP 4.13, HBA 6, HBD 0, PSA 86.74, QED 0.51
Compound (SMILES): CCCCCCCCCCS(=O)(=O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O
InChIKey: WSPDVIIHSWNGSG-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate addition measured after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 422.54, ALogP 4.52, HBA 6, HBD 0, PSA 86.74, QED 0.46
Compound (SMILES): CCCCCCCCCCCS(=O)(=O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O
InChIKey: NWWKDWHOYVHLOW-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate addition measured after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 436.57, ALogP 4.91, HBA 6, HBD 0, PSA 86.74, QED 0.41
Compound (SMILES): CCCCCCCCCCCCS(=O)(=O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O
InChIKey: OJWGFPRFQKRDIE-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate addition measured after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 450.6, ALogP 5.3, HBA 6, HBD 0, PSA 86.74, QED 0.36
Compound (SMILES): CCCCCCCCCCCCCCCS(=O)(=O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O
InChIKey: RQMWSROXEMGAGB-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate addition measured after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 492.68, ALogP 6.47, HBA 6, HBD 0, PSA 86.74, QED 0.23
Compound (SMILES): CCCCCCCCCCCCCCCCCCS(=O)(=O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O
InChIKey: FIVATTJJFGMEOC-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate addition measured after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 534.76, ALogP 7.64, HBA 6, HBD 0, PSA 86.74, QED 0.16
Compound (SMILES): CSC1=CC(=O)c2ccccc2C1=O
InChIKey: GGFFBRRZAKLGFX-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate addition measured after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 204.25, ALogP 2.31, HBA 3, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): CCCSC1=CC(=O)c2ccccc2C1=O
InChIKey: IBHBETRWHUPVOC-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate addition measured after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 5080 nM (pChEMBL 5.289999961853027)
Descriptors: MW 232.3, ALogP 3.09, HBA 3, HBD 0, PSA 34.14, QED 0.8
Compound (SMILES): CCCCSC1=CC(=O)c2ccccc2C1=O
InChIKey: LCKZKKVDONIRPE-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate addition measured after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 7870 nM (pChEMBL 5.099999904632568)
Descriptors: MW 246.33, ALogP 3.48, HBA 3, HBD 0, PSA 34.14, QED 0.76
Compound (SMILES): CCCCCSC1=CC(=O)c2ccccc2C1=O
InChIKey: LQSDCDUEAAAENU-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate addition measured after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 8190 nM (pChEMBL 5.090000152587891)
Descriptors: MW 260.36, ALogP 3.87, HBA 3, HBD 0, PSA 34.14, QED 0.75
Compound (SMILES): CCCCCC[S+]([O-])C1=CC(=O)c2ccccc2C1
InChIKey: TYZJGTWFJNODRH-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate addition measured after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 11510 nM (pChEMBL 4.940000057220459)
Descriptors: MW 276.4, ALogP 3.64, HBA 2, HBD 0, PSA 40.13, QED 0.59
Compound (SMILES): CCCCCCCSC1=CC(=O)c2ccccc2C1=O
InChIKey: KUCKSRCSUFUNKD-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate addition measured after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 10070 nM (pChEMBL 5)
Descriptors: MW 288.41, ALogP 4.65, HBA 3, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): CCCCCCCCSC1=CC(=O)c2ccccc2C1=O
InChIKey: WCNSNPPKUQKLNH-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate addition measured after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 302.44, ALogP 5.04, HBA 3, HBD 0, PSA 34.14, QED 0.63
Compound (SMILES): CCCCCCCCCSC1=CC(=O)c2ccccc2C1=O
InChIKey: MDCOCLWREZNJHF-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate addition measured after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 316.47, ALogP 5.43, HBA 3, HBD 0, PSA 34.14, QED 0.57
Compound (SMILES): CCCCCCCCCCSC1=CC(=O)c2ccccc2C1=O
InChIKey: VUZWHUNEAHNKDU-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate addition measured after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 330.49, ALogP 5.82, HBA 3, HBD 0, PSA 34.14, QED 0.51
Compound (SMILES): CCCCCCCCCCCSC1=CC(=O)c2ccccc2C1=O
InChIKey: RMKIELMBDMTGHC-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate addition measured after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 8670 nM (pChEMBL 5.059999942779541)
Descriptors: MW 344.52, ALogP 6.21, HBA 3, HBD 0, PSA 34.14, QED 0.45
Compound (SMILES): CCCCCCCCCCCCSC1=CC(=O)c2ccccc2C1=O
InChIKey: LCPFEOCTEOJBTJ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate addition measured after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 358.55, ALogP 6.6, HBA 3, HBD 0, PSA 34.14, QED 0.39
Compound (SMILES): CCCCCCCCCCCCCCCSC1=CC(=O)c2ccccc2C1=O
InChIKey: NYHVFZOXHOVUDK-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate addition measured after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 400.63, ALogP 7.77, HBA 3, HBD 0, PSA 34.14, QED 0.28
Compound (SMILES): CCCCCCCCCCCCCCCCCCSC1=CC(=O)c2ccccc2C1=O
InChIKey: CTEHFYUCVZIPJQ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate addition measured after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 442.71, ALogP 8.94, HBA 3, HBD 0, PSA 34.14, QED 0.21
Compound (SMILES): C[S+]([O-])C1=CC(=O)c2ccccc2C1=O
InChIKey: UZSVRNRQZSCHRJ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate addition measured after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 5660 nM (pChEMBL 5.25)
Descriptors: MW 220.25, ALogP 1.33, HBA 3, HBD 0, PSA 57.2, QED 0.67
Compound (SMILES): CC[S+]([O-])C1=CC(=O)c2ccccc2C1=O
InChIKey: AGBFHKNHQNSNAF-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate addition measured after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 17810 nM (pChEMBL 4.75)
Descriptors: MW 234.28, ALogP 1.72, HBA 3, HBD 0, PSA 57.2, QED 0.73
Compound (SMILES): CCC[S+]([O-])C1=CC(=O)c2ccccc2C1=O
InChIKey: KMPZFUDMZQULSX-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate addition measured after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 27550 nM (pChEMBL 4.559999942779541)
Descriptors: MW 248.3, ALogP 2.11, HBA 3, HBD 0, PSA 57.2, QED 0.77
Compound (SMILES): CCCC[S+]([O-])C1=CC(=O)c2ccccc2C1=O
InChIKey: KDEVQSDAGAIJNU-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate addition measured after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 33170 nM (pChEMBL 4.480000019073486)
Descriptors: MW 262.33, ALogP 2.5, HBA 3, HBD 0, PSA 57.2, QED 0.78
Compound (SMILES): CCCCC[S+]([O-])C1=CC(=O)c2ccccc2C1=O
InChIKey: CUCRNUWFPPSZJP-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate addition measured after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 27160 nM (pChEMBL 4.570000171661377)
Descriptors: MW 276.36, ALogP 2.89, HBA 3, HBD 0, PSA 57.2, QED 0.61
Compound (SMILES): CCCCCC[S+]([O-])C1=CC(=O)c2ccccc2C1=O
InChIKey: MWVLAUDNGWLVBH-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate addition measured after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 41470 nM (pChEMBL 4.380000114440918)
Descriptors: MW 290.38, ALogP 3.28, HBA 3, HBD 0, PSA 57.2, QED 0.6
Compound (SMILES): CCCCCCC[S+]([O-])C1=CC(=O)c2ccccc2C1=O
InChIKey: JOJRYYZGCOYVLM-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate addition measured after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 44660 nM (pChEMBL 4.349999904632568)
Descriptors: MW 304.41, ALogP 3.67, HBA 3, HBD 0, PSA 57.2, QED 0.57
Compound (SMILES): CCCCCCCC[S+]([O-])C1=CC(=O)c2ccccc2C1=O
InChIKey: QFXOYTKALBARND-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate addition measured after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 46110 nM (pChEMBL 4.340000152587891)
Descriptors: MW 318.44, ALogP 4.06, HBA 3, HBD 0, PSA 57.2, QED 0.54
Compound (SMILES): CCCCCCCCC[S+]([O-])C1=CC(=O)c2ccccc2C1=O
InChIKey: LMTVWCHNXOVCFK-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate addition measured after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 5470 nM (pChEMBL 5.260000228881836)
Descriptors: MW 332.47, ALogP 4.45, HBA 3, HBD 0, PSA 57.2, QED 0.5
Compound (SMILES): CCCCCCCCCC[S+]([O-])C1=CC(=O)c2ccccc2C1=O
InChIKey: WQRLREBBWLYXFQ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate addition measured after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 79380 nM (pChEMBL 4.099999904632568)
Descriptors: MW 346.49, ALogP 4.84, HBA 3, HBD 0, PSA 57.2, QED 0.45
Compound (SMILES): COc1ccc(OC)c2c1C(=O)C=C([S+](C)[O-])C2=O
InChIKey: LQRFLPJRSIXNRJ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate addition measured after 25 mins by liquid scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.3, ALogP 1.35, HBA 5, HBD 0, PSA 75.66, QED 0.78
Compound (SMILES): CC[S+]([O-])C1=CC(=O)c2c(OC)ccc(OC)c2C1=O
InChIKey: LEWRTVJGJKPUPC-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate addition measured after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 83200 nM (pChEMBL 4.079999923706055)
Descriptors: MW 294.33, ALogP 1.74, HBA 5, HBD 0, PSA 75.66, QED 0.79
Compound (SMILES): CCC[S+]([O-])C1=CC(=O)c2c(OC)ccc(OC)c2C1=O
InChIKey: KNFTYOIGVLEZCM-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate addition measured after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 55100 nM (pChEMBL 4.260000228881836)
Descriptors: MW 308.36, ALogP 2.13, HBA 5, HBD 0, PSA 75.66, QED 0.78
Compound (SMILES): CCCC[S+]([O-])C1=CC(=O)c2c(OC)ccc(OC)c2C1=O
InChIKey: ZTOXBYVAQSGZCM-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate addition measured after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 322.38, ALogP 2.52, HBA 5, HBD 0, PSA 75.66, QED 0.75
Compound (SMILES): CCCCC[S+]([O-])C1=CC(=O)c2c(OC)ccc(OC)c2C1=O
InChIKey: RUSXCXCGQFYCOW-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate addition measured after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 336.41, ALogP 2.91, HBA 5, HBD 0, PSA 75.66, QED 0.57
Compound (SMILES): CCCCCC[S+]([O-])C1=CC(=O)c2c(OC)ccc(OC)c2C1=O
InChIKey: SCGDDNNBHPWGBT-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate addition measured after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 350.44, ALogP 3.3, HBA 5, HBD 0, PSA 75.66, QED 0.53
Compound (SMILES): CCCCCCC[S+]([O-])C1=CC(=O)c2c(OC)ccc(OC)c2C1=O
InChIKey: OOSVXMKJAGQDTD-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate addition measured after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 364.46, ALogP 3.69, HBA 5, HBD 0, PSA 75.66, QED 0.49
Compound (SMILES): CCCCCCCC[S+]([O-])C1=CC(=O)c2c(OC)ccc(OC)c2C1=O
InChIKey: HMJVBHPWTKNVOO-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate addition measured after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 378.49, ALogP 4.08, HBA 5, HBD 0, PSA 75.66, QED 0.45
Compound (SMILES): CCCCCCCCC[S+]([O-])C1=CC(=O)c2c(OC)ccc(OC)c2C1=O
InChIKey: MNZOPXDGYDHISA-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate addition measured after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 392.52, ALogP 4.47, HBA 5, HBD 0, PSA 75.66, QED 0.41
Compound (SMILES): CCCCCCCCCC[S+]([O-])C1=CC(=O)c2c(OC)ccc(OC)c2C1=O
InChIKey: VGESHPDHGRCZSX-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate addition measured after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 406.54, ALogP 4.86, HBA 5, HBD 0, PSA 75.66, QED 0.37
Compound (SMILES): CCCCCCCCCCC[S+]([O-])C1=CC(=O)c2c(OC)ccc(OC)c2C1=O
InChIKey: MYFAJWFSTZNRJR-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate addition measured after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 420.57, ALogP 5.25, HBA 5, HBD 0, PSA 75.66, QED 0.32
Compound (SMILES): CCCCCCCCCCCC[S+]([O-])C1=CC(=O)c2c(OC)ccc(OC)c2C1=O
InChIKey: CJVPHNPCSUXKOD-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate addition measured after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 434.6, ALogP 5.64, HBA 5, HBD 0, PSA 75.66, QED 0.28
Compound (SMILES): CCCCCCCCCCCCCCC[S+]([O-])C1=CC(=O)c2c(OC)ccc(OC)c2C1=O
InChIKey: WFRMITRKBIXASS-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate addition measured after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 476.68, ALogP 6.81, HBA 5, HBD 0, PSA 75.66, QED 0.18
Compound (SMILES): CCCCCCCCCCCCCCCCCC[S+]([O-])C1=CC(=O)c2c(OC)ccc(OC)c2C1=O
InChIKey: IDVSJILUJYQXRX-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate addition measured after 25 mins by liquid scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 518.76, ALogP 7.98, HBA 5, HBD 0, PSA 75.66, QED 0.13
Compound (SMILES): COc1ccc(OC)c2c1C(=O)C=C(S(C)(=O)=O)C2=O
InChIKey: MLQPGNNABCHRPV-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate addition measured after 25 mins by liquid scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.3, ALogP 1.01, HBA 6, HBD 0, PSA 86.74, QED 0.83
Compound (SMILES): C/C=C/C=C/C=C/CC/C=C/C(=O)NCC(C)(C)O
InChIKey: LHFKHAVGGJJQFF-UMYNZBAMSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells preincubated for 1 hr followed by radioligand addition measured after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 263.38, ALogP 2.9, HBA 2, HBD 2, PSA 49.33, QED 0.4
Compound (SMILES): Oc1ccc([C@@H]2C[C@@H](c3c(O)cc(O)c4c3O[C@H](c3ccc(O)cc3)[C@@H](O)C4)c3c(O)cc(O)cc3O2)cc1
InChIKey: FWNROEJRQURIKY-VGGRNRAKSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of recombinant PlGF-1/VEGFR-1 (unknown origin) interaction after 1 hr by ELISA
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 530.53, ALogP 4.61, HBA 9, HBD 7, PSA 160.07, QED 0.2
Compound (SMILES): COc1cc2c(cc1O)[C@H]1C[C@@](O)(c3ccc(OC(F)(F)F)cc3)CCN1CC2
InChIKey: WCWNXHJYVSNEHQ-YLJYHZDGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor (unknown origin) transfected in CHO cell membranes assessed as inhibition of forskolin-stimulated cAMP level after 10 mins by flash plate assay in presence of dopamine
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 409.4, ALogP 3.88, HBA 5, HBD 2, PSA 62.16, QED 0.81
Compound (SMILES): Cc1cc2c(cc1O)[C@H]1C[C@@](O)(c3ccc(Cl)cc3)CCN1CC2
InChIKey: BIAZWCDUSGLQRR-UYAOXDASSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor (unknown origin) transfected in CHO cell membranes assessed as inhibition of forskolin-stimulated cAMP level after 10 mins by flash plate assay in presence of dopamine
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 343.85, ALogP 3.93, HBA 3, HBD 2, PSA 43.7, QED 0.82
Compound (SMILES): Cc1cc2c(cc1O)[C@H]1C[C@](O)(c3ccc(Cl)cc3)CCN1CC2
InChIKey: BIAZWCDUSGLQRR-QUCCMNQESA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at dopamine D1 receptor (unknown origin) transfected in CHO cell membranes assessed as increase in cAMP level after 8 mins by flash plate assay in presence of dopamine
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 343.85, ALogP 3.93, HBA 3, HBD 2, PSA 43.7, QED 0.82
Compound (SMILES): COc1ccc2c(c1)CCN1CC[C@](O)(c3ccc(Cl)cc3)C[C@H]21
InChIKey: BZGKXGFGDBPNAC-WOJBJXKFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor (unknown origin) transfected in CHO cell membranes assessed as inhibition of forskolin-stimulated cAMP level after 10 mins by flash plate assay in presence of dopamine
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 343.85, ALogP 3.93, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): COc1ccc2c(c1)CCN1CC[C@@](O)(c3ccc(Cl)cc3)C[C@H]21
InChIKey: BZGKXGFGDBPNAC-UXHICEINSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from dopamine D2 receptor (unknown origin) expressed in CHO cell membranes after 60 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.85, ALogP 3.93, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): COc1cc2c(cc1O)[C@H]1C[C@@](O)(c3ccc(Cl)cc3)CCN1CC2
InChIKey: RHYAPXDEVZEEMS-YLJYHZDGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from dopamine D2 receptor (unknown origin) expressed in CHO cell membranes after 60 mins
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 359.85, ALogP 3.64, HBA 4, HBD 2, PSA 52.93, QED 0.86
Compound (SMILES): COc1cc2c(cc1O)[C@H]1C[C@](O)(c3ccc(Cl)cc3)CCN1CC2
InChIKey: RHYAPXDEVZEEMS-XLIONFOSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor (unknown origin) transfected in CHO cell membranes assessed as inhibition of forskolin-stimulated cAMP level after 10 mins by flash plate assay in presence of dopamine
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 359.85, ALogP 3.64, HBA 4, HBD 2, PSA 52.93, QED 0.86
Compound (SMILES): CS(=O)(=O)Nc1cccc2c(O)cc(C(=O)Nc3ccccc3)nc12
InChIKey: WQHNUCLXRFMSFN-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma Lp-PLA2 using 2- thio-PAF as substrate incubated for 20 mins prior to substrate addition measured after 1 hr
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 357.39, ALogP 2.56, HBA 5, HBD 3, PSA 108.39, QED 0.66
Compound (SMILES): CCOC(=O)COc1cc(NS(=O)(=O)c2ccc(C)cc2)c2nc(C)ccc2c1
InChIKey: KCASTCXJTDRDFT-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma Lp-PLA2 using 2- thio-PAF as substrate incubated for 20 mins prior to substrate addition measured after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.48, ALogP 3.59, HBA 6, HBD 1, PSA 94.59, QED 0.59
Compound (SMILES): CS(=O)(=O)Nc1cccc2c(O)cc(C(=O)NC3CCCC3)nc12
InChIKey: KHSJTGAYKMCYEO-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma Lp-PLA2 using 2- thio-PAF as substrate incubated for 20 mins prior to substrate addition measured after 1 hr
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 349.41, ALogP 1.98, HBA 5, HBD 3, PSA 108.39, QED 0.78
Compound (SMILES): CS(=O)(=O)Nc1cccc2c(O)cc(C(=O)NC3CCCCC3)nc12
InChIKey: BYYQNUOIRWUFMS-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma Lp-PLA2 using 2- thio-PAF as substrate incubated for 20 mins prior to substrate addition measured after 1 hr
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 363.44, ALogP 2.37, HBA 5, HBD 3, PSA 108.39, QED 0.77
Compound (SMILES): CS(=O)(=O)Nc1cccc2c(O)cc(C(=O)NC3CCCCCC3)nc12
InChIKey: JGSSBMLRVYBMEM-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma Lp-PLA2 using 2- thio-PAF as substrate incubated for 20 mins prior to substrate addition measured after 1 hr
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 377.47, ALogP 2.76, HBA 5, HBD 3, PSA 108.39, QED 0.71
Compound (SMILES): CS(=O)(=O)Nc1cccc2c(O)cc(C(=O)NC3CCCCCCC3)nc12
InChIKey: LNFQVOOEFSOUIR-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma Lp-PLA2 using 2- thio-PAF as substrate incubated for 20 mins prior to substrate addition measured after 1 hr
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 391.49, ALogP 3.15, HBA 5, HBD 3, PSA 108.39, QED 0.74
Compound (SMILES): CS(=O)(=O)Nc1cccc2c(O)cc(C(=O)NC3CCCCCCCC3)nc12
InChIKey: CSIBYUVGWNAZMS-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma Lp-PLA2 using 2- thio-PAF as substrate incubated for 20 mins prior to substrate addition measured after 1 hr
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 405.52, ALogP 3.54, HBA 5, HBD 3, PSA 108.39, QED 0.72
Compound (SMILES): CS(=O)(=O)Nc1cccc2c(O)cc(C(=O)NC3CCCCCCCCC3)nc12
InChIKey: FFCCHKOEOAVWSD-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma Lp-PLA2 using 2- thio-PAF as substrate incubated for 20 mins prior to substrate addition measured after 1 hr
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 419.55, ALogP 3.93, HBA 5, HBD 3, PSA 108.39, QED 0.7
Compound (SMILES): CS(=O)(=O)Nc1cccc2c(O)cc(C(=O)NC3CCCCCCCCCCCCC3)nc12
InChIKey: HMWNQTSYRATXPV-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma Lp-PLA2 using 2- thio-PAF as substrate incubated for 20 mins prior to substrate addition measured after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.66, ALogP 5.5, HBA 5, HBD 3, PSA 108.39, QED 0.54
Compound (SMILES): C[C@H](NC(=O)c1cc(O)c2cccc(NS(C)(=O)=O)c2n1)c1ccccc1
InChIKey: YJQYIRCQGJDNIC-LBPRGKRZSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma Lp-PLA2 using 2- thio-PAF as substrate incubated for 20 mins prior to substrate addition measured after 1 hr
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 385.45, ALogP 2.8, HBA 5, HBD 3, PSA 108.39, QED 0.63
Compound (SMILES): C[C@@H](NC(=O)c1cc(O)c2cccc(NS(C)(=O)=O)c2n1)c1ccccc1
InChIKey: YJQYIRCQGJDNIC-GFCCVEGCSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma Lp-PLA2 using 2- thio-PAF as substrate incubated for 20 mins prior to substrate addition measured after 1 hr
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 385.45, ALogP 2.8, HBA 5, HBD 3, PSA 108.39, QED 0.63
Compound (SMILES): CC[C@H](CC#N)NC(=O)c1cc(O)c2cccc(NS(C)(=O)=O)c2n1
InChIKey: HQCLTUFEAMWZDV-SNVBAGLBSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma Lp-PLA2 using 2- thio-PAF as substrate incubated for 20 mins prior to substrate addition measured after 1 hr
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 362.41, ALogP 1.73, HBA 6, HBD 3, PSA 132.18, QED 0.72
Compound (SMILES): CC[C@@H](CC#N)NC(=O)c1cc(O)c2cccc(NS(C)(=O)=O)c2n1
InChIKey: HQCLTUFEAMWZDV-JTQLQIEISA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma Lp-PLA2 using 2- thio-PAF as substrate incubated for 20 mins prior to substrate addition measured after 1 hr
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 362.41, ALogP 1.73, HBA 6, HBD 3, PSA 132.18, QED 0.72
Compound (SMILES): CCCC[C@H](C)NC(=O)c1cc(O)c2cccc(NS(C)(=O)=O)c2n1
InChIKey: UQQBSWNPGFGQRN-NSHDSACASA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of TAMRA-tagged AX4870 labeling of human recombinant N-terminal hexahistidine-tagged Lp-PLA2 expressed in Escherichia coli incubated for 20 mins prior to AX4870 addition measured after 2 mins by fluorescence assay in presence of 20 uM of ZnCl2
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 365.46, ALogP 2.62, HBA 5, HBD 3, PSA 108.39, QED 0.7
Compound (SMILES): CCCC[C@@H](C)NC(=O)c1cc(O)c2cccc(NS(C)(=O)=O)c2n1
InChIKey: UQQBSWNPGFGQRN-LLVKDONJSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of TAMRA-tagged AX4870 labeling of human recombinant N-terminal hexahistidine-tagged Lp-PLA2 expressed in Escherichia coli incubated for 20 mins prior to AX4870 addition measured after 2 mins by fluorescence assay in presence of 20 uM of ZnCl2
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 365.46, ALogP 2.62, HBA 5, HBD 3, PSA 108.39, QED 0.7
Compound (SMILES): CCCCC[C@H](C)NC(=O)c1cc(O)c2cccc(NS(C)(=O)=O)c2n1
InChIKey: AWIYBPGNXYLDHQ-LBPRGKRZSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma Lp-PLA2 using 2- thio-PAF as substrate incubated for 20 mins prior to substrate addition measured after 1 hr
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 379.48, ALogP 3.01, HBA 5, HBD 3, PSA 108.39, QED 0.61
Compound (SMILES): CCCCCC[C@H](C)NC(=O)c1cc(O)c2cccc(NS(C)(=O)=O)c2n1
InChIKey: OQTRYZYJKALSCX-ZDUSSCGKSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma Lp-PLA2 using 2- thio-PAF as substrate incubated for 20 mins prior to substrate addition measured after 1 hr
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 393.51, ALogP 3.4, HBA 5, HBD 3, PSA 108.39, QED 0.57
Compound (SMILES): CCCCCCC[C@H](C)NC(=O)c1cc(O)c2cccc(NS(C)(=O)=O)c2n1
InChIKey: ZRIUNLGFLWTKPX-AWEZNQCLSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma Lp-PLA2 using 2- thio-PAF as substrate incubated for 20 mins prior to substrate addition measured after 1 hr
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 407.54, ALogP 3.79, HBA 5, HBD 3, PSA 108.39, QED 0.52
Compound (SMILES): Cc1ccccc1NC(=O)c1cc(O)c2cccc(NS(C)(=O)=O)c2n1
InChIKey: WGRBWLMHNCASFQ-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma Lp-PLA2 using 2- thio-PAF as substrate incubated for 20 mins prior to substrate addition measured after 1 hr
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 371.42, ALogP 2.87, HBA 5, HBD 3, PSA 108.39, QED 0.65
Compound (SMILES): Cc1cccc(NC(=O)c2cc(O)c3cccc(NS(C)(=O)=O)c3n2)c1
InChIKey: DBZMMEBCYLALMC-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma Lp-PLA2 using 2- thio-PAF as substrate incubated for 20 mins prior to substrate addition measured after 1 hr
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 371.42, ALogP 2.87, HBA 5, HBD 3, PSA 108.39, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)c2cc(O)c3cccc(NS(C)(=O)=O)c3n2)cc1
InChIKey: YTKITQWYGSHZAS-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma Lp-PLA2 using 2- thio-PAF as substrate incubated for 20 mins prior to substrate addition measured after 1 hr
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 371.42, ALogP 2.87, HBA 5, HBD 3, PSA 108.39, QED 0.65
Compound (SMILES): CCc1ccccc1NC(=O)c1cc(O)c2cccc(NS(C)(=O)=O)c2n1
InChIKey: XYVRXTBGQVAQNM-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma Lp-PLA2 using 2- thio-PAF as substrate incubated for 20 mins prior to substrate addition measured after 1 hr
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 385.45, ALogP 3.13, HBA 5, HBD 3, PSA 108.39, QED 0.63
Compound (SMILES): CCCc1ccccc1NC(=O)c1cc(O)c2cccc(NS(C)(=O)=O)c2n1
InChIKey: VYRAADBNOJIVIQ-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma Lp-PLA2 using 2- thio-PAF as substrate incubated for 20 mins prior to substrate addition measured after 1 hr
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 399.47, ALogP 3.52, HBA 5, HBD 3, PSA 108.39, QED 0.59
Compound (SMILES): CC(C)c1ccccc1NC(=O)c1cc(O)c2cccc(NS(C)(=O)=O)c2n1
InChIKey: JTWSGOHBLGCNBU-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma Lp-PLA2 using 2- thio-PAF as substrate incubated for 20 mins prior to substrate addition measured after 1 hr
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 399.47, ALogP 3.69, HBA 5, HBD 3, PSA 108.39, QED 0.61
Compound (SMILES): CC(C)(C)c1ccccc1NC(=O)c1cc(O)c2cccc(NS(C)(=O)=O)c2n1
InChIKey: IMSSQPPRFSJGFU-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma Lp-PLA2 using 2- thio-PAF as substrate incubated for 20 mins prior to substrate addition measured after 1 hr
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 413.5, ALogP 3.86, HBA 5, HBD 3, PSA 108.39, QED 0.6
Compound (SMILES): CS(=O)(=O)Nc1cccc2c(O)cc(C(=O)Nc3cccc(F)c3)nc12
InChIKey: PNYBMHGALZVBBB-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma Lp-PLA2 using 2- thio-PAF as substrate incubated for 20 mins prior to substrate addition measured after 1 hr
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 375.38, ALogP 2.7, HBA 5, HBD 3, PSA 108.39, QED 0.65
Compound (SMILES): CS(=O)(=O)Nc1cccc2c(O)cc(C(=O)Nc3ccc(F)cc3)nc12
InChIKey: IUUCVBYYDKECBK-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma Lp-PLA2 using 2- thio-PAF as substrate incubated for 20 mins prior to substrate addition measured after 1 hr
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 375.38, ALogP 2.7, HBA 5, HBD 3, PSA 108.39, QED 0.65
Compound (SMILES): CS(=O)(=O)Nc1cccc2c(O)cc(C(=O)Nc3ccccc3F)nc12
InChIKey: UBHXBJAMMWFZRB-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma Lp-PLA2 using 2- thio-PAF as substrate incubated for 20 mins prior to substrate addition measured after 1 hr
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 375.38, ALogP 2.7, HBA 5, HBD 3, PSA 108.39, QED 0.65
Compound (SMILES): CS(=O)(=O)Nc1cccc2c(O)cc(C(=O)Nc3ccccc3C#N)nc12
InChIKey: SDSBJTVHCYRVOW-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma Lp-PLA2 using 2- thio-PAF as substrate incubated for 20 mins prior to substrate addition measured after 1 hr
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 382.4, ALogP 2.44, HBA 6, HBD 3, PSA 132.18, QED 0.63
Compound (SMILES): CS(=O)(=O)Nc1cccc2c(O)cc(C(=O)Nc3ccccc3N)nc12
InChIKey: FDZXVNSHJMLQEK-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma Lp-PLA2 using 2- thio-PAF as substrate incubated for 20 mins prior to substrate addition measured after 1 hr
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 372.41, ALogP 2.15, HBA 6, HBD 4, PSA 134.41, QED 0.52
Compound (SMILES): CS(=O)(=O)Nc1cccc2c(O)cc(C(=O)Nc3ccccc3O)nc12
InChIKey: XMFWVNIKJZILRH-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma Lp-PLA2 using 2- thio-PAF as substrate incubated for 20 mins prior to substrate addition measured after 1 hr
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 373.39, ALogP 2.27, HBA 6, HBD 4, PSA 128.62, QED 0.52
Compound (SMILES): CS(=O)(=O)Nc1cccc2c(O)cc(C(=O)Nc3ccccc3Cl)nc12
InChIKey: QVMYYPQUSVVFPS-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma Lp-PLA2 using 2- thio-PAF as substrate incubated for 20 mins prior to substrate addition measured after 1 hr
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 391.84, ALogP 3.22, HBA 5, HBD 3, PSA 108.39, QED 0.63
Compound (SMILES): CS(=O)(=O)Nc1cccc2c(O)cc(C(=O)Nc3ccccc3C(F)(F)F)nc12
InChIKey: ITLMSZSOUJAONU-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma Lp-PLA2 using 2- thio-PAF as substrate incubated for 20 mins prior to substrate addition measured after 1 hr
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 425.39, ALogP 3.58, HBA 5, HBD 3, PSA 108.39, QED 0.59
Compound (SMILES): C#Cc1ccccc1NC(=O)c1cc(O)c2cccc(NS(C)(=O)=O)c2n1
InChIKey: YTOIJIAKOSLRLX-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma Lp-PLA2 using 2- thio-PAF as substrate incubated for 20 mins prior to substrate addition measured after 1 hr
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 381.41, ALogP 2.55, HBA 5, HBD 3, PSA 108.39, QED 0.6
Compound (SMILES): COc1ccccc1NC(=O)c1cc(O)c2cccc(NS(C)(=O)=O)c2n1
InChIKey: NQNSYCGPSPLEDD-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma Lp-PLA2 using 2- thio-PAF as substrate incubated for 20 mins prior to substrate addition measured after 1 hr
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 387.42, ALogP 2.57, HBA 6, HBD 3, PSA 117.62, QED 0.62
Compound (SMILES): CS(=O)(=O)Nc1cccc2c(O)cc(C(=O)Nc3c(F)cccc3F)nc12
InChIKey: VFPOQNYBMHUKRY-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma Lp-PLA2 using 2- thio-PAF as substrate incubated for 20 mins prior to substrate addition measured after 1 hr
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 393.37, ALogP 2.84, HBA 5, HBD 3, PSA 108.39, QED 0.63
Compound (SMILES): CS(=O)(=O)Nc1cccc2c(O)cc(C(=O)Nc3cc(F)ccc3F)nc12
InChIKey: UFNYCKYTDJNKRU-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma Lp-PLA2 using 2- thio-PAF as substrate incubated for 20 mins prior to substrate addition measured after 1 hr
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 393.37, ALogP 2.84, HBA 5, HBD 3, PSA 108.39, QED 0.63
Compound (SMILES): CS(=O)(=O)Nc1cccc2c(O)cc(C(=O)Nc3cccc(F)c3F)nc12
InChIKey: FPGORJYWLMAUBV-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma Lp-PLA2 using 2- thio-PAF as substrate incubated for 20 mins prior to substrate addition measured after 1 hr
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 393.37, ALogP 2.84, HBA 5, HBD 3, PSA 108.39, QED 0.63
Compound (SMILES): CS(=O)(=O)Nc1cccc2c(O)cc(C(=O)Nc3ccc(F)cc3F)nc12
InChIKey: XKDUKZKOPRGUTK-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of TAMRA-tagged AX4870 labeling of human recombinant N-terminal hexahistidine-tagged Lp-PLA2 expressed in Escherichia coli incubated for 20 mins prior to AX4870 addition measured after 2 mins by fluorescence assay in presence of 20 uM of ZnCl2
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 393.37, ALogP 2.84, HBA 5, HBD 3, PSA 108.39, QED 0.63
Compound (SMILES): Cc1cccc(F)c1NC(=O)c1cc(O)c2cccc(NS(C)(=O)=O)c2n1
InChIKey: CTOACSABQUQRQN-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma Lp-PLA2 using 2- thio-PAF as substrate incubated for 20 mins prior to substrate addition measured after 1 hr
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 389.41, ALogP 3.01, HBA 5, HBD 3, PSA 108.39, QED 0.64
Compound (SMILES): Cc1ccc(F)cc1NC(=O)c1cc(O)c2cccc(NS(C)(=O)=O)c2n1
InChIKey: CIFOAITVGYCRLA-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma Lp-PLA2 using 2- thio-PAF as substrate incubated for 20 mins prior to substrate addition measured after 1 hr
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 389.41, ALogP 3.01, HBA 5, HBD 3, PSA 108.39, QED 0.64
Compound (SMILES): Cc1cc(F)ccc1NC(=O)c1cc(O)c2cccc(NS(C)(=O)=O)c2n1
InChIKey: ZTKJDTUFILTDQB-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of TAMRA-tagged AX4870 labeling of human recombinant N-terminal hexahistidine-tagged Lp-PLA2 expressed in Escherichia coli incubated for 20 mins prior to AX4870 addition measured after 2 mins by fluorescence assay in presence of 20 uM of ZnCl2
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 389.41, ALogP 3.01, HBA 5, HBD 3, PSA 108.39, QED 0.64
Compound (SMILES): Cc1c(F)cccc1NC(=O)c1cc(O)c2cccc(NS(C)(=O)=O)c2n1
InChIKey: VHHSYHKBEDYOKU-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of TAMRA-tagged AX4870 labeling of human recombinant N-terminal hexahistidine-tagged Lp-PLA2 expressed in Escherichia coli incubated for 20 mins prior to AX4870 addition measured after 2 mins by fluorescence assay in presence of 20 uM of ZnCl2
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 389.41, ALogP 3.01, HBA 5, HBD 3, PSA 108.39, QED 0.64
Compound (SMILES): CS(=O)(=O)Nc1cccc2c(O)cc(C(=O)Nc3cccc(F)c3O)nc12
InChIKey: NYWABVWSBQZVDY-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma Lp-PLA2 using 2- thio-PAF as substrate incubated for 20 mins prior to substrate addition measured after 1 hr
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 391.38, ALogP 2.41, HBA 6, HBD 4, PSA 128.62, QED 0.51