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Compound Detail

CHEMBL4794790

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COc1ccc([C@@H]2CC(=O)c3c(O)cc(OCc4cn(CC5CC5)nn4)cc3O2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4794790
Phase Preclinical
Structure Type MOL
InChI Key NFZREKQLWDJFIT-NRFANRHFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

437.4
MW (Da)
3.39
ALogP
9
HBA
2
HBD
115.9
PSA (Ų)
0.58
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23N3O6
MW 437.45
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness 0.14

Activity Summary

IC50 1 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 4.92 4.92 11880.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 11880.0 nM 4.92 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 6

Data from ChEMBL 36 via Core Engine