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Compound Detail

CHEMBL1080829

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N#Cc1ccccc1Oc1ncnc(N2CCC(On3ccc(N)nc3=O)CC2)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1080829
Phase Preclinical
Structure Type MOL
InChI Key QVDSNGZBECVWHI-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

423.4
MW (Da)
1.52
ALogP
10
HBA
1
HBD
132.2
PSA (Ų)
0.65
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 C20H18FN7O3
MW 423.41
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.10

Activity Summary

EC50 1 meas. best 6.46
IC50 1 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Deoxycytidine kinase
CHEMBL2447
 IC50 7.2 7.2 63.0 1
Deoxycytidine kinase
CHEMBL2447
 EC50 6.46 6.46 350.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Deoxycytidine kinase IC50 = 63.0 nM 7.2 Inhibition of human dCK 19836229
Deoxycytidine kinase EC50 = 350.0 nM 6.46 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