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Compound Detail

CHEMBL441372

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O=C(O)c1ccccc1-c1ccc(/C=N/N2C(=O)C3C4C=CC(CC4)C3C2=O)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL441372
Phase Preclinical
Structure Type MOL
InChI Key NAOUXJUEBLIFEY-FOKLQQMPSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

390.4
MW (Da)
3.18
ALogP
5
HBA
1
HBD
100.2
PSA (Ų)
0.49
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 C22H18N2O5
MW 390.40
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.48

Activity Summary

IC50 1 meas. best 4.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lethal factor
CHEMBL4372
 IC50 4.59 4.59 25600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lethal factor IC50 = 25600.0 nM 4.59 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