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Compound Detail

CHEMBL4783705

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COc1cccc(O)c1C(=O)/C=C/c1cccc(Br)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4783705
Phase Preclinical
Structure Type MOL
InChI Key KJEURSMXUHSJST-CMDGGOBGSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

333.2
MW (Da)
4.06
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13BrO3
MW 333.18
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.17

Activity Summary

IC50 1 meas. best 5.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 5.11 5.11 7800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 7800.0 nM 5.11 Inhibition of LPS-induced nitric oxide production in mouse RAW264.7 cells 32208222

Literature References

PubMed DOI Target Context # Activities
32208222 10.1016/j.ejmech.2020.112216 RAW264.7 1

Data from ChEMBL 36 via Core Engine