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Compound Detail

CHEMBL1684836

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CC(C)(C)CN(C(=O)CCC(=O)NCC1CCCCC1)c1ccc(Cl)cc1C(O)c1ccccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1684836
Phase Preclinical
Structure Type MOL
InChI Key DRVVHLKSZGCGBO-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

533.5
MW (Da)
6.93
ALogP
3
HBA
2
HBD
69.6
PSA (Ų)
0.37
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H38Cl2N2O3
MW 533.54
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness -1.04

Activity Summary

IC50 2 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Squalene synthase
CHEMBL3338
 IC50 6.66 6.66 220.0 1
Rattus norvegicus
CHEMBL376
 IC50 5.58 5.58 2600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Squalene synthase IC50 = 220.0 nM 6.66 Inhibition of squalene synthase 21353782
Rattus norvegicus IC50 = 2600.0 nM 5.58 Inhibition of cholesterol synthesis in rat hepatic cells 21353782

Literature References

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

Data from ChEMBL 36 via Core Engine