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Compound Detail

CHEMBL135079

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Cc1cn(C/C=C\OC(=O)CC(C)(C)C)c(=O)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL135079
Phase Preclinical
Structure Type MOL
InChI Key XXUUQEGTIYRCQI-ALCCZGGFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

280.3
MW (Da)
1.34
ALogP
5
HBA
1
HBD
81.2
PSA (Ų)
0.67
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 C14H20N2O4
MW 280.32
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.06

Activity Summary

IC50 1 meas. best 4.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thymidine kinase, cytosolic
CHEMBL2883
 IC50 4.55 4.55 28000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thymidine kinase, cytosolic IC50 = 28000.0 nM 4.55 Inhibitory effect against phosphorylation of [methyl-3H]dThd by Thymidine Kinase... 12213066

Literature References

PubMed DOI Target Context # Activities
12213066 10.1021/jm011128+ Thymidine kinase, cytosolic 2

Data from ChEMBL 36 via Core Engine