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Compound Detail

CHEMBL3401935

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CCCCCOc1ccccc1C1CC(=O)c2ccccc2O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3401935
Phase Preclinical
Structure Type MOL
InChI Key CQZJRDNOXXHFJB-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

310.4
MW (Da)
4.96
ALogP
3
HBA
0
HBD
35.5
PSA (Ų)
0.71
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22O3
MW 310.39
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.50

Activity Summary

IC50 2 meas. best 4.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 4.41 4.41 39200.0 1
J774.A1
CHEMBL614040
 IC50 4.41 4.41 39300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
J774.A1 IC50 = 39300.0 nM 4.41 Inhibition of LPS-induced nitric oxide production in mouse J774A.1 cells pre-inc... 25824662
RAW264.7 IC50 = 39200.0 nM 4.41 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