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Compound Detail

CHEMBL1688231

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CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)c1ccc(C2=NOC(=O)C2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1688231
Phase Preclinical
Structure Type MOL
InChI Key LAOJXPPOVGDZFM-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

459.4
MW (Da)
2.88
ALogP
11
HBA
0
HBD
139.9
PSA (Ų)
0.25
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H26NO10P
MW 459.39
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness 0.07

Activity Summary

EC50 2 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatocyte
CHEMBL3140324
 EC50 7.89 7.89 13.0 1
Hepatocyte
CHEMBL613362
 EC50 7.0 7.0 100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatocyte EC50 = 13.0 nM 7.89 Inhibition of de novo lipogenesis in mouse hepatocytes assessed as 14C-acetic ac... 24900234
Hepatocyte EC50 = 100.0 nM 7.0 Inhibition of de novo lipogenesis in rat hepatocytes assessed as 14C-acetic acid... 24900234

Literature References

PubMed DOI Target Context # Activities
24900234 10.1021/ml100143q Hepatocyte 4
24900234 10.1021/ml100143q Mus musculus 1

Data from ChEMBL 36 via Core Engine