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Compound Detail

CHEMBL3099445

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COc1cc2cc3c(=O)[nH]c(=O)c-3cc3ccccc3c2c(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3099445
Phase Preclinical
Structure Type MOL
InChI Key DBOQOJJZVDYRCM-ATEGNOOPSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

363.4
MW (Da)
3.17
ALogP
5
HBA
1
HBD
77.6
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17NO5
MW 363.37
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.46

Activity Summary

IC50 1 meas. best 5.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.99 5.99 1020.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1020.0 nM 5.99 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