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Compound Detail

CHEMBL2016995

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C=CCc1ccc(OC(C)C)c(-c2ccc(OC)c(CC=C)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2016995
Phase Preclinical
Structure Type MOL
InChI Key QBILFJJRRZNZKH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

322.4
MW (Da)
5.61
ALogP
2
HBA
0
HBD
18.5
PSA (Ų)
0.59
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26O2
MW 322.45
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.05

Activity Summary

IC50 1 meas. best 4.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 4.11 4.11 78000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 78000.0 nM 4.11 Inhibition of LPS-induced NO production in mouse RAW264.7 cells after 24 hrs by ... 22494844

Literature References

PubMed DOI Target Context # Activities
22494844 10.1016/j.bmc.2012.03.028 Prostaglandin G/H synthase 2 2
22494844 10.1016/j.bmc.2012.03.028 RAW264.7 2

Data from ChEMBL 36 via Core Engine