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Compound Detail

CHEMBL379396

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O=[N+]([O-])c1cc2c(O)c(-c3ccc(-c4ccccc4)cc3)c(O)nc2cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL379396
Phase Preclinical
Structure Type MOL
InChI Key BXMYJTIFARIDOU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

392.8
MW (Da)
5.54
ALogP
5
HBA
2
HBD
96.5
PSA (Ų)
0.35
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H13ClN2O4
MW 392.80
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.73

Activity Summary

IC50 1 meas. best 6.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fatty acid synthase
CHEMBL3783
 IC50 6.91 6.91 122.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fatty acid synthase IC50 = 122.0 nM 6.91 Inhibition of rat FAS 16784844

Literature References

PubMed DOI Target Context # Activities
16784844 10.1016/j.bmcl.2006.06.014 Fatty acid synthase 1

Data from ChEMBL 36 via Core Engine