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Compound Detail

CHEMBL1684825

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

Basic Information

ChEMBL ID CHEMBL1684825
Phase Preclinical
Structure Type MOL
InChI Key VBNIDENTQUQPOG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

438.4
MW (Da)
5.32
ALogP
3
HBA
2
HBD
77.8
PSA (Ų)
0.61
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 C22H25Cl2NO4
MW 438.35
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.86

Activity Summary

IC50 1 meas. best 5.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Squalene synthase
CHEMBL3338
 IC50 5.19 5.19 6500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Squalene synthase IC50 = 6500.0 nM 5.19 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