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Compound Detail

CHEMBL5291228

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COc1c(C)[nH]c2cccc(CCCCCc3ccccc3)c2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5291228
Phase Preclinical
Structure Type MOL
InChI Key NSHCHTAJTMZUMC-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

335.4
MW (Da)
4.80
ALogP
2
HBA
1
HBD
42.1
PSA (Ų)
0.63
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25NO2
MW 335.45
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness 0.38

Activity Summary

IC50 3 meas. best 4.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.99 4.99 10200.0 1
RAW264.7
CHEMBL612557
 IC50 4.94 4.71 11400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 10200.0 nM 4.99 Antiinflammatory activity in human 293/NFkB-Luc cells assessed as inhibition of ... 36746775
RAW264.7 IC50 = 11400.0 nM 4.94 Inhibition of NO production in LPS-stimulated mouse RAW264.7 cells preincubated ... 36746775
RAW264.7 IC50 = 33300.0 nM 4.48 Cytotoxicity against LPS-stimulated mouse RAW264.7 cells assessed as cell growth... 36746775

Literature References

PubMed DOI Target Context # Activities
36746775 10.1021/acs.jnatprod.2c00861 RAW264.7 4
36746775 10.1021/acs.jnatprod.2c00861 Unchecked 3

Data from ChEMBL 36 via Core Engine