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Compound Detail

CHEMBL4794367

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C#CCOc1cc(O)c2c(c1)O[C@H](c1ccc(OC)c(O)c1)C/C2=N\O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4794367
Phase Preclinical
Structure Type MOL
InChI Key NKWFQTAXJZTOQW-NNIWKIFQSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

355.4
MW (Da)
2.82
ALogP
7
HBA
3
HBD
100.7
PSA (Ų)
0.44
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 C19H17NO6
MW 355.35
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.60

Activity Summary

IC50 1 meas. best 4.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 4.72 4.72 19140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 19140.0 nM 4.72 Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... 33493826

Literature References

PubMed DOI Target Context # Activities
33493826 10.1016/j.ejmech.2021.113162 RAW264.7 2

Data from ChEMBL 36 via Core Engine