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Compound Detail

CHEMBL3401934

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CC(C)COc1ccccc1C1CC(=O)c2ccccc2O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3401934
Phase Preclinical
Structure Type MOL
InChI Key XQNVLJCZHBIVFA-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

296.4
MW (Da)
4.43
ALogP
3
HBA
0
HBD
35.5
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20O3
MW 296.37
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.43

Activity Summary

IC50 2 meas. best 4.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
J774.A1
CHEMBL614040
 IC50 4.48 4.48 33200.0 1
RAW264.7
CHEMBL612557
 IC50 4.43 4.43 36700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
J774.A1 IC50 = 33200.0 nM 4.48 Inhibition of LPS-induced nitric oxide production in mouse J774A.1 cells pre-inc... 25824662
RAW264.7 IC50 = 36700.0 nM 4.43 Inhibition of LPS-induced nitric oxide production in mouse RAW264.7 cells pre-in... 25824662

Literature References

PubMed DOI Target Context # Activities
25824662 10.1016/j.bmcl.2015.03.025 RAW264.7 4
25824662 10.1016/j.bmcl.2015.03.025 J774.A1 3
25824662 10.1016/j.bmcl.2015.03.025 ADMET 1

Data from ChEMBL 36 via Core Engine