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Compound Detail

CHEMBL1080818

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Cc1nc(Oc2ccccc2C#N)cc(N2CCC(Oc3ncc(F)c(N)n3)CC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1080818
Phase Preclinical
Structure Type MOL
InChI Key OWBUUUHFHNGXRU-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 -1.61

Activity Summary

EC50 1 meas. best 6.85
IC50 1 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Deoxycytidine kinase
CHEMBL2447
 IC50 8.0 8.0 10.0 1
Deoxycytidine kinase
CHEMBL2447
 EC50 6.85 6.85 140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Deoxycytidine kinase IC50 = 10.0 nM 8.0 Inhibition of human dCK 19836229
Deoxycytidine kinase EC50 = 140.0 nM 6.85 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