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Compound Detail

CHEMBL5571768

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COc1cc(/C=C/C(=O)NCCCN2CCc3ccccc32)cc(OC)c1OC

Basic Information

ChEMBL ID CHEMBL5571768
Phase Preclinical
Structure Type MOL
InChI Key DKOYVFXYXGAKAP-MDZDMXLPSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

396.5
MW (Da)
3.29
ALogP
5
HBA
1
HBD
60.0
PSA (Ų)
0.52
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H28N2O4
MW 396.49
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.55

Activity Summary

IC50 1 meas. best 5.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
IC50 5.41 5.41 3900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 3900.0 nM 5.41 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