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Compound Detail

CHEMBL59981

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CC(NC(=O)CC(CC(=O)O)C(=O)O)C(Cc1ccc(Cl)cc1)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL59981
Phase Preclinical
Structure Type MOL
InChI Key DGTMIMHRRNWLRG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

452.3
MW (Da)
4.39
ALogP
3
HBA
3
HBD
103.7
PSA (Ų)
0.50
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23Cl2NO5
MW 452.33
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.20

Activity Summary

IC50 1 meas. best 6.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Squalene synthase
CHEMBL3338
 IC50 6.18 6.18 660.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Squalene synthase IC50 = 660.0 nM 6.18 Inhibitory activity against HepG2 Squalene Synthase (SQS) -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(95)00339-U Squalene synthase 1

Data from ChEMBL 36 via Core Engine