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Compound Detail

CHEMBL3099440

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COc1cc(C=C(C#N)C#N)c(-c2c(C=C(C#N)C#N)cc(OC)c(OC)c2OC)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3099440
Phase Preclinical
Structure Type MOL
InChI Key XNISPAQDCSYLKQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

456.5
MW (Da)
4.26
ALogP
9
HBA
0
HBD
141.3
PSA (Ų)
0.53
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H20N4O5
MW 456.46
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness 0.08

Activity Summary

IC50 1 meas. best 5.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.38 5.38 4160.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 4160.0 nM 5.38 Inhibition of LPS-induced NF-kappaB activation in mouse RAW264.7 cells treated 3... 24315191

Literature References

PubMed DOI Target Context # Activities
24315191 10.1016/j.bmc.2013.11.018 Unchecked 1
24315191 10.1016/j.bmc.2013.11.018 NON-PROTEIN TARGET 1
24315191 10.1016/j.bmc.2013.11.018 KB 1
24315191 10.1016/j.bmc.2013.11.018 DU-145 1
24315191 10.1016/j.bmc.2013.11.018 A549 1

Data from ChEMBL 36 via Core Engine