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Compound Detail

CHEMBL253679

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COc1cccc(OC)c1C(=O)/C=C/c1ccc(N(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL253679
Phase Preclinical
Structure Type MOL
InChI Key MTMLKABTOUOAOU-JLHYYAGUSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

311.4
MW (Da)
3.67
ALogP
4
HBA
0
HBD
38.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21NO3
MW 311.38
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.21

Activity Summary

IC50 2 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 6.22 6.22 600.0 1
RAW
CHEMBL614631
 IC50 6.22 6.22 600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW IC50 = 600.0 nM 6.22 Inhibition of nitric oxide production in LPS-stimulated mouse RAW 264.7 cells 17112640
RAW264.7 IC50 = 600.0 nM 6.22 Inhibition of LPS-induced nitric oxide production in mouse RAW264.7 cells 32208222

Literature References

PubMed DOI Target Context # Activities
17112640 10.1016/j.ejmech.2006.09.019 RAW 1
32208222 10.1016/j.ejmech.2020.112216 RAW264.7 1

Data from ChEMBL 36 via Core Engine