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Compound Detail

CHEMBL3401940

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CC(C)c1ccc(COc2ccccc2C2CC(=O)c3ccccc3O2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3401940
Phase Preclinical
Structure Type MOL
InChI Key LGYIQGCQPFOBMZ-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

372.5
MW (Da)
6.10
ALogP
3
HBA
0
HBD
35.5
PSA (Ų)
0.54
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H24O3
MW 372.46
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness 0.22

Activity Summary

IC50 6 meas. best 4.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
J774.A1
CHEMBL614040
 IC50 4.64 4.6033 23100.0 3
RAW264.7
CHEMBL612557
 IC50 4.62 4.5967 23700.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
J774.A1 IC50 = 23100.0 nM 4.64 Inhibition of IL-1beta production in mouse J774A.1 cells incubated for 12 hrs by... 25824662
J774.A1 IC50 = 23200.0 nM 4.63 Inhibition of TNFalpha production in mouse J774A.1 cells incubated for 6 hrs by ... 25824662
RAW264.7 IC50 = 23700.0 nM 4.62 Inhibition of TNFalpha production in mouse RAW264.7 cells incubated for 6 hrs by... 25824662
RAW264.7 IC50 = 25100.0 nM 4.6 Inhibition of IL-1beta production in mouse RAW264.7 cells incubated for 12 hrs b... 25824662
RAW264.7 IC50 = 27100.0 nM 4.57 Inhibition of LPS-induced nitric oxide production in mouse RAW264.7 cells pre-in... 25824662
J774.A1 IC50 = 28600.0 nM 4.54 Inhibition of LPS-induced nitric oxide production in mouse J774A.1 cells pre-inc... 25824662

Literature References

PubMed DOI Target Context # Activities
25824662 10.1016/j.bmcl.2015.03.025 RAW264.7 6
25824662 10.1016/j.bmcl.2015.03.025 J774.A1 5
25824662 10.1016/j.bmcl.2015.03.025 Rattus norvegicus 4
25824662 10.1016/j.bmcl.2015.03.025 ADMET 1

Data from ChEMBL 36 via Core Engine