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Compound Detail

CHEMBL113442

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COC(=O)CC(c1ccc(OC)c(OC)c1)N1C(=O)c2cccc(O)c2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL113442
Phase Preclinical
Structure Type MOL
InChI Key ITXQTSIKZWXBOQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

385.4
MW (Da)
2.31
ALogP
7
HBA
1
HBD
102.4
PSA (Ų)
0.60
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 C20H19NO7
MW 385.37
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.14

Activity Summary

IC50 1 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tumor necrosis factor
CHEMBL1825
 IC50 4.82 4.82 15000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tumor necrosis factor IC50 = 15000.0 nM 4.82 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