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Compound Detail

CHEMBL2426566

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CCCc1sc(-c2cc(F)cc(OCCNS(C)(=O)=O)c2)nc1CSc1nc(N)cc(N)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2426566
Phase Preclinical
Structure Type MOL
InChI Key VZMDEJBFLZUPFK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

512.7
MW (Da)
3.08
ALogP
10
HBA
3
HBD
146.1
PSA (Ų)
0.20
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25FN6O3S3
MW 512.66
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.76

Activity Summary

IC50 1 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Deoxycytidine kinase
CHEMBL2447
 IC50 8.1 8.1 8.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Deoxycytidine kinase IC50 = 8.01 nM 8.1 Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of tritiated de... 23947754

Literature References

PubMed DOI Target Context # Activities
23947754 10.1021/jm400457y Mus musculus 1
23947754 10.1021/jm400457y Deoxycytidine kinase 1

Data from ChEMBL 36 via Core Engine