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Compound Detail

CHEMBL3421664

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O=C(CCl)NCC(=O)Oc1c(Br)cc(Br)cc1CC(=O)Nc1ccccc1[N+](=O)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3421664
Phase Preclinical
Structure Type MOL
InChI Key ZKNTWNXNMNCGSE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

563.6
MW (Da)
3.56
ALogP
6
HBA
2
HBD
127.6
PSA (Ų)
0.17
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 C18H14Br2ClN3O6
MW 563.59
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.36

Activity Summary

IC50 1 meas. best 4.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.13 4.13 73800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 73800.0 nM 4.13 Antagonist activity at Pseudomonas aeruginosa LasR expressed in Escherichia coli... 25699144

Literature References

PubMed DOI Target Context # Activities
25699144 10.1021/ml500459f Transcriptional activator protein LasR 1
25699144 10.1021/ml500459f Unchecked 1

Data from ChEMBL 36 via Core Engine