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Compound Detail

CHEMBL423609

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CCCCCCn1c(=O)c2c(n(C)c1=O)NC(O)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL423609
Phase Preclinical
Structure Type MOL
InChI Key STUDKCNIAIXYMT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

268.3
MW (Da)
0.24
ALogP
7
HBA
3
HBD
88.3
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H20N4O3
MW 268.32
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.45

Activity Summary

IC50 1 meas. best 4.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tumor necrosis factor
CHEMBL1825
 IC50 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tumor necrosis factor IC50 = 50000.0 nM 4.3 TNF-alpha production in PBMC by ELISA method 8568809

Literature References

PubMed DOI Target Context # Activities
8568809 10.1021/jm940845j Tumor necrosis factor 1

Data from ChEMBL 36 via Core Engine