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Compound Detail

CHEMBL4758000

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

Basic Information

ChEMBL ID CHEMBL4758000
Phase Preclinical
Structure Type MOL
InChI Key PXFLBMGHQFKHCB-IBGZPJMESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

427.4
MW (Da)
1.98
ALogP
10
HBA
3
HBD
136.2
PSA (Ų)
0.52
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 C21H21N3O7
MW 427.41
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness 0.24

Activity Summary

IC50 1 meas. best 4.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 4.75 4.75 17750.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 17750.0 nM 4.75 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