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Compound Detail

CHEMBL171406

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CCOC(=O)CCn1c(=O)c2c(ncn2C)n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL171406
Phase Preclinical
Structure Type MOL
InChI Key VWQAEIOJOMGRIT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

280.3
MW (Da)
-0.61
ALogP
8
HBA
0
HBD
88.1
PSA (Ų)
0.70
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 C12H16N4O4
MW 280.28
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.23

Activity Summary

IC50 1 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tumor necrosis factor
CHEMBL1825
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tumor necrosis factor IC50 = 10000.0 nM 5.0 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