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Compound Detail

CHEMBL1684824

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COC(=O)CCC(=O)N(CC(C)(C)C)c1ccc(Cl)cc1C(O)c1ccccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1684824
Phase Preclinical
Structure Type MOL
InChI Key QXEADBXUKXTLOJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

452.4
MW (Da)
5.41
ALogP
4
HBA
1
HBD
66.8
PSA (Ų)
0.57
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 C23H27Cl2NO4
MW 452.38
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.88

Activity Summary

IC50 1 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Squalene synthase
CHEMBL3338
 IC50 5.77 5.77 1700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Squalene synthase IC50 = 1700.0 nM 5.77 Inhibition of squalene synthase 21353782

Literature References

PubMed DOI Target Context # Activities
21353782 10.1016/j.bmc.2011.01.065 Squalene synthase 1

Data from ChEMBL 36 via Core Engine