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Compound Detail

CHEMBL5413137

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O=[N+]([O-])c1cccc(/C=C/c2cc(O)cc(O)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5413137
Phase Preclinical
Structure Type MOL
InChI Key HRUZIRAVWCKULP-SNAWJCMRSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

257.2
MW (Da)
3.18
ALogP
4
HBA
2
HBD
83.6
PSA (Ų)
0.50
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H11NO4
MW 257.25
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.23

Activity Summary

IC50 1 meas. best 4.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 4.35 4.35 44450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 44450.0 nM 4.35 Antiinflammatory activity against mouse RAW264.7 cells assessed as inhibition of... 37852423

Literature References

PubMed DOI Target Context # Activities
37852423 10.1016/j.bmcl.2023.129527 RAW264.7 4

Data from ChEMBL 36 via Core Engine