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Compound Detail

CHEMBL215771

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O=C(O)CCc1ccc(-c2ccc(Br)cc2)n1-c1ccc(Br)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL215771
Phase Preclinical
Structure Type MOL
InChI Key DOPPPVQZDJUUKK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

449.1
MW (Da)
5.69
ALogP
2
HBA
1
HBD
42.2
PSA (Ų)
0.54
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15Br2NO2
MW 449.14
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.64

Activity Summary

IC50 1 meas. best 4.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lethal factor
CHEMBL4372
 IC50 4.75 4.75 17700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lethal factor IC50 = 17700.0 nM 4.75 Inhibition of Anthrax lethal factor activity by microplate assay 16913712

Literature References

PubMed DOI Target Context # Activities
16913712 10.1021/jm0605132 Lethal factor 1

Data from ChEMBL 36 via Core Engine