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Compound Detail

CHEMBL259268

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CC(=O)Nc1ccc(Cn2ccc(OCc3ccccc3)cc2=O)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL259268
Phase Preclinical
Structure Type MOL
InChI Key JYAIMARCLUWEQU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

382.9
MW (Da)
4.09
ALogP
4
HBA
1
HBD
60.3
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19ClN2O3
MW 382.85
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.52

Activity Summary

IC50 1 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI
CHEMBL1075044
 IC50 5.75 5.75 1800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI IC50 = 1800.0 nM 5.75 Inhibition of Bacillus anthracis Enoyl ACP reductase 18499454

Literature References

PubMed DOI Target Context # Activities
18499454 10.1016/j.bmcl.2008.05.004 Enoyl-[acyl-carrier-protein] reductase [NADH] FabI 1
18499454 10.1016/j.bmcl.2008.05.004 Bacillus anthracis 1

Data from ChEMBL 36 via Core Engine