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Compound Detail

CHEMBL3127025

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O=C(O)c1cc(Br)cc(NC(=O)c2ccc(-c3ccccc3)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3127025
Phase Preclinical
Structure Type MOL
InChI Key ONWMILWNVUHTGN-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

396.2
MW (Da)
5.07
ALogP
2
HBA
2
HBD
66.4
PSA (Ų)
0.65
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H14BrNO3
MW 396.24
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.97

Activity Summary

IC50 2 meas. best 4.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.49 4.49 32600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 32600.0 nM 4.49 Inhibition of Pseudomonas aeruginosa His-6-tagged PqsD expressed in Escherichia ... 24589489

Literature References

PubMed DOI Target Context # Activities
24589489 10.1016/j.ejmech.2014.02.014 Unchecked 2

Data from ChEMBL 36 via Core Engine