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Compound Detail

CHEMBL3944476

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O=C(Cc1ccc([N+](=O)[O-])cc1)N/N=C/c1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3944476
Phase Preclinical
Structure Type MOL
InChI Key MLHMJTNYCDGHND-MHWRWJLKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

299.3
MW (Da)
1.99
ALogP
5
HBA
2
HBD
104.8
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H13N3O4
MW 299.29
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.46

Activity Summary

Kd 1 meas. best 4.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Biliverdin-producing heme oxygenase
CHEMBL3988622
 Kd 4.91 4.91 12300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Biliverdin-producing heme oxygenase Kd = 12300.0 nM 4.91 Binding affinity to Neisseria meningitidis wild type apo heme oxygenase expresse... -

Data from ChEMBL 36 via Core Engine