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Compound Detail

CHEMBL170855

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CCOC(=O)CCCn1c(=O)c2c(nc(S)n2C)n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL170855
Phase Preclinical
Structure Type MOL
InChI Key ALYIBTZKAIODLH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

326.4
MW (Da)
0.07
ALogP
9
HBA
1
HBD
88.1
PSA (Ų)
0.62
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 C13H18N4O4S
MW 326.38
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.27

Activity Summary

IC50 1 meas. best 4.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tumor necrosis factor
CHEMBL1825
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tumor necrosis factor IC50 = 100000.0 nM 4.0 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