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Compound Detail

CHEMBL5584011

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COc1ccc2c(c1)CCN2CCCNC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5584011
Phase Preclinical
Structure Type MOL
InChI Key ZTRPRDFAACOLJO-RMKNXTFCSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

426.5
MW (Da)
3.30
ALogP
6
HBA
1
HBD
69.3
PSA (Ų)
0.46
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H30N2O5
MW 426.51
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.56

Activity Summary

IC50 1 meas. best 5.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 5.35 5.35 4430.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 4430.0 nM 5.35 Antiinflammatory activity in LPS-induced mouse RAW264.7 cells assessed as inhibi... 37976711

Literature References

PubMed DOI Target Context # Activities
37976711 10.1016/j.ejmech.2023.115936 RAW264.7 4

Data from ChEMBL 36 via Core Engine