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Compound Detail

CHEMBL1079601

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COc1ccccc1Oc1cc(N2CCC(Oc3ncc(F)c(N)n3)CC2)ncn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1079601
Phase Preclinical
Structure Type MOL
InChI Key DQRDGJUZOOWFEO-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

412.4
MW (Da)
2.84
ALogP
9
HBA
1
HBD
108.5
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21FN6O3
MW 412.43
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.16

Activity Summary

EC50 1 meas. best 7.77
IC50 1 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Deoxycytidine kinase
CHEMBL2447
 IC50 8.3 8.3 5.0 1
Deoxycytidine kinase
CHEMBL2447
 EC50 7.77 7.77 17.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Deoxycytidine kinase IC50 = 5.0 nM 8.3 Inhibition of human dCK 19836229
Deoxycytidine kinase EC50 = 17.0 nM 7.77 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