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Compound Detail

CHEMBL114343

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COC(=O)CC(c1ccc(OC)c(OC)c1)N1C(=O)c2ccc(N)cc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL114343
Phase Preclinical
Structure Type MOL
InChI Key RPOHNDGOZDRWKA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

384.4
MW (Da)
2.19
ALogP
7
HBA
1
HBD
108.2
PSA (Ų)
0.46
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 C20H20N2O6
MW 384.39
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.38

Activity Summary

IC50 1 meas. best 6.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tumor necrosis factor
CHEMBL1825
 IC50 6.42 6.42 380.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tumor necrosis factor IC50 = 380.0 nM 6.42 Inhibition of TNF-alpha production in LPS stimulated human PBMCs 8765505

Literature References

PubMed DOI Target Context # Activities
8765505 10.1021/jm9603328 Tumor necrosis factor 1

Data from ChEMBL 36 via Core Engine