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Compound Detail

CHEMBL320347

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NC(=O)CC(c1ccc(Cl)c(Cl)c1)N1C(=O)c2ccccc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL320347
Phase Preclinical
Structure Type MOL
InChI Key KKDBECFBNZZIPX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

363.2
MW (Da)
3.21
ALogP
3
HBA
1
HBD
80.5
PSA (Ų)
0.85
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H12Cl2N2O3
MW 363.20
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.94

Activity Summary

IC50 1 meas. best 4.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tumor necrosis factor
CHEMBL1825
 IC50 4.16 4.16 70000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tumor necrosis factor IC50 = 70000.0 nM 4.16 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