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Compound Detail

CHEMBL1080817

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Cc1c(Oc2ccccc2C#N)ncnc1N1CCC(Oc2ncc(F)c(N)n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1080817
Phase Preclinical
Structure Type MOL
InChI Key NKGMWVBXJYDXSK-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

421.4
MW (Da)
3.01
ALogP
9
HBA
1
HBD
123.1
PSA (Ų)
0.66
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 C21H20FN7O2
MW 421.44
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.30

Activity Summary

EC50 1 meas. best 7.27
IC50 1 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Deoxycytidine kinase
CHEMBL2447
 IC50 7.68 7.68 21.0 1
Deoxycytidine kinase
CHEMBL2447
 EC50 7.27 7.27 54.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Deoxycytidine kinase IC50 = 21.0 nM 7.68 Inhibition of human dCK 19836229
Deoxycytidine kinase EC50 = 54.0 nM 7.27 Inhibition of dCK in human CCRF-CEM assessed as inhibition of Ara-C phosphorylat... 19836229

Literature References

PubMed DOI Target Context # Activities
19836229 10.1016/j.bmcl.2009.09.082 Deoxycytidine kinase 2

Data from ChEMBL 36 via Core Engine