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Compound Detail

CHEMBL201542

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CC(C)(CO)CCCCNC(=O)OCCCCC(C)(C)CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL201542
Phase Preclinical
Structure Type MOL
InChI Key KEPSIRAHVWJRLU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

317.5
MW (Da)
3.09
ALogP
4
HBA
3
HBD
78.8
PSA (Ų)
0.48
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H35NO4
MW 317.47
Aromatic Rings 0
Heavy Atoms 22
NP-Likeness 0.12

Activity Summary

IC50 1 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatocyte
CHEMBL613289
 IC50 6.1 6.1 800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatocyte IC50 = 800.0 nM 6.1 Inhibition of lipid synthesis in primary rat hepatocytes by incorporation radiol... 16392818

Literature References

PubMed DOI Target Context # Activities
16392818 10.1021/jm050650j Rattus norvegicus 6
16392818 10.1021/jm050650j Hepatocyte 1

Data from ChEMBL 36 via Core Engine