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Compound Detail

CHEMBL4780025

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C=CCn1cc(COc2cc(O)c3c(c2)O[C@H](c2ccc(OC)c(O)c2)CC3=O)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4780025
Phase Preclinical
Structure Type MOL
InChI Key IIYXLUKSIZOLQE-FQEVSTJZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

423.4
MW (Da)
3.17
ALogP
9
HBA
2
HBD
115.9
PSA (Ų)
0.56
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 C22H21N3O6
MW 423.43
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness 0.26

Activity Summary

IC50 1 meas. best 4.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 4.86 4.86 13820.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 13820.0 nM 4.86 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