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Compound Detail

CHEMBL5191781

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COc1cc2c(cc1OC)C(c1ccc(C)cc1)CC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5191781
Phase Preclinical
Structure Type MOL
InChI Key XFXLIQLRMPBFFI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

282.3
MW (Da)
3.73
ALogP
3
HBA
0
HBD
35.5
PSA (Ų)
0.86
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18O3
MW 282.34
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.42

Activity Summary

IC50 1 meas. best 4.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 4.33 4.33 47300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 47300.0 nM 4.33 Inhibition of LPS-induced TNFalpha production in mouse RAW264.7 cells preincubat... 35442672

Literature References

PubMed DOI Target Context # Activities
35442672 10.1021/acs.jmedchem.1c02198 RAW264.7 2

Data from ChEMBL 36 via Core Engine