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Compound Detail

CHEMBL419204

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COc1cc(OC)cc(C(CC(N)=O)N2C(=O)c3ccccc3C2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL419204
Phase Preclinical
Structure Type MOL
InChI Key KPCSISQFPQWXTP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
1.92
ALogP
5
HBA
1
HBD
98.9
PSA (Ų)
0.80
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 C19H18N2O5
MW 354.36
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.45

Activity Summary

IC50 1 meas. best 4.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tumor necrosis factor
CHEMBL1825
 IC50 4.41 4.41 39000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tumor necrosis factor IC50 = 39000.0 nM 4.41 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