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Compound Detail

CHEMBL459791

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COc1cccc(C2(CNC(=O)Nc3c(C(C)C)cccc3C(C)C)CCN(C)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL459791
Phase Preclinical
Structure Type MOL
InChI Key XKFNBMQIZDHRGF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

437.6
MW (Da)
5.73
ALogP
3
HBA
2
HBD
53.6
PSA (Ų)
0.58
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H39N3O2
MW 437.63
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.87

Activity Summary

IC50 1 meas. best 6.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sterol O-acyltransferase 1
CHEMBL2782
 IC50 6.18 6.18 664.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sterol O-acyltransferase 1 IC50 = 664.0 nM 6.18 Inhibition of ACAT in human HepG2 cells 19167888

Literature References

PubMed DOI Target Context # Activities
19167888 10.1016/j.bmcl.2009.01.020 Sterol O-acyltransferase 1 1
19167888 10.1016/j.bmcl.2009.01.020 HepG2 1

Data from ChEMBL 36 via Core Engine