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Compound Detail

CHEMBL215553

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O=C(O)c1cccc(-c2ccc(/C=N/n3cnnc3)o2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL215553
Phase Preclinical
Structure Type MOL
InChI Key CAEUARJLAAVSQO-REZTVBANSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

282.3
MW (Da)
2.12
ALogP
6
HBA
1
HBD
93.5
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H10N4O3
MW 282.26
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.30

Activity Summary

IC50 1 meas. best 4.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lethal factor
CHEMBL4372
 IC50 4.68 4.68 20900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lethal factor IC50 = 20900.0 nM 4.68 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