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Compound Detail

CHEMBL386663

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O=C(O)/C(=C/c1ccc(-c2ccc(Br)cc2)o1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL386663
Phase Preclinical
Structure Type MOL
InChI Key ZJSNNXVCGBDALG-SFQUDFHCSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

369.2
MW (Da)
5.33
ALogP
2
HBA
1
HBD
50.4
PSA (Ų)
0.63
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 C19H13BrO3
MW 369.21
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.50

Activity Summary

IC50 1 meas. best 4.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lethal factor
CHEMBL4372
 IC50 4.78 4.78 16500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lethal factor IC50 = 16500.0 nM 4.78 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