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Compound Detail

CHEMBL157402

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CCCCCCNCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL157402
Phase Preclinical
Structure Type MOL
InChI Key AIXQKCZCROQOJJ-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

325.4
MW (Da)
0.66
ALogP
6
HBA
3
HBD
96.3
PSA (Ų)
0.61
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H27N3O4
MW 325.41
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 0.65

Activity Summary

Ki 2 meas. best 4.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thymidine kinase, cytosolic
CHEMBL4022
 Ki 4.46 4.46 35000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thymidine kinase, cytosolic Ki = 35000.0 nM 4.46 Competitive inhibition against rat cytoplasmic Thymidine kinase 7097717

Literature References

PubMed DOI Target Context # Activities
7097717 10.1021/jm00348a007 Thymidine kinase 2 2
7097717 10.1021/jm00348a007 Thymidine kinase, cytosolic 2
7097717 10.1021/jm00348a007 Unchecked 1

Data from ChEMBL 36 via Core Engine