Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL236709

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Nc1nc2c(CCCCC(F)(F)P(=O)(O)O)c[nH]c2c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL236709
Phase Preclinical
Structure Type MOL
InChI Key OISKFAFOKMNXNK-UHFFFAOYSA-N
3
Targets
19
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

336.2
MW (Da)
1.32
ALogP
4
HBA
5
HBD
145.1
PSA (Ų)
0.40
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 C11H15F2N4O4P
MW 336.24
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.15

Activity Summary

Ki 11 meas. best 9.0
IC50 6 meas. best 7.99
Kd 2 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Purine nucleoside phosphorylase
CHEMBL2935
 Kd 10.0 10.0 0.1 2
Purine nucleoside phosphorylase
CHEMBL2935
 Ki 9.0 8.3957 1.0 7
Purine nucleoside phosphorylase
CHEMBL4338
 Ki 9.0 8.545 1.0 4
Purine nucleoside phosphorylase
CHEMBL2935
 IC50 7.99 7.99 10.2 2
Unchecked
CHEMBL612545
 IC50 7.99 7.99 10.2 1
Purine nucleoside phosphorylase
CHEMBL4338
 IC50 7.69 7.69 20.4 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Purine nucleoside phosphorylase Kd = 0.1 nM 10.0 Binding affinity to calf recombinant PNP Phe200Trp mutant expressed in Escherich... 23040896
Purine nucleoside phosphorylase Kd = 0.1 nM 10.0 Binding affinity to calf recombinant PNP expressed in Escherichia coli BL21 (DE3... 23040896
Purine nucleoside phosphorylase Ki = 1.0 nM 9.0 Inhibition of calf PNP in presence of 0.025 mM phosphate 17544667
Purine nucleoside phosphorylase Ki = 1.0 nM 9.0 Inhibition of human PNP in presence of 0.025 mM phosphate 17544667
Purine nucleoside phosphorylase Ki = 1.0 nM 9.0 Inhibition of calf spleen PNP assessed as inhibition of 7-methylguanosine phosph... 20189401
Purine nucleoside phosphorylase Ki = 1.0 nM 9.0 Inhibition of human erythrocyte PNP assessed as inhibition of 7-methylguanosine ... 20189401
Purine nucleoside phosphorylase Ki = 4.4 nM 8.36 Inhibition of calf spleen PNP assessed as inhibition of 7-methylguanosine phosph... 20189401
Purine nucleoside phosphorylase Ki = 4.4 nM 8.36 Inhibition of calf PNP in presence of 1 mM phosphate 17544667
Purine nucleoside phosphorylase Ki = 6.9 nM 8.16 Inhibition of bovine PNP using 7-methylguanosine as substrate by spectrophotomet... 23040896
Purine nucleoside phosphorylase Ki = 7.9 nM 8.1 Inhibition of bovine PNP Phe159Trp mutant using 7-methylguanosine as substrate b... 23040896
Purine nucleoside phosphorylase Ki = 8.1 nM 8.09 Inhibition of human erythrocyte PNP assessed as inhibition of 7-methylguanosine ... 20189401
Purine nucleoside phosphorylase Ki = 8.1 nM 8.09 Inhibition of human PNP in presence of 1 mM phosphate 17544667
Purine nucleoside phosphorylase IC50 = 10.2 nM 7.99 Inhibition of calf spleen PNP assessed as inhibition of 25 uM 7-methylguanosine ... 20189401
Unchecked IC50 = 10.2 nM 7.99 Inhibition of Calf PNP 38701712
Purine nucleoside phosphorylase IC50 = 10.2 nM 7.99 Inhibition of calf PNP in presence of 1 mM phosphate 17544667
Purine nucleoside phosphorylase Ki = 16.1 nM 7.79 Inhibition of bovine PNP Phe200Trp mutant using 7-methylguanosine as substrate b... 23040896
Purine nucleoside phosphorylase IC50 = 20.4 nM 7.69 Inhibition of PNP (unknown origin) 38701712
Purine nucleoside phosphorylase IC50 = 20.4 nM 7.69 Inhibition of human erythrocyte PNP assessed as inhibition of 25 uM 7-methylguan... 20189401
Purine nucleoside phosphorylase IC50 = 20.4 nM 7.69 Inhibition of human PNP in presence of 1 mM phosphate 17544667

Literature References

PubMed DOI Target Context # Activities
20189401 10.1016/j.bmc.2010.01.062 Purine nucleoside phosphorylase 9
17544667 10.1016/j.bmcl.2007.05.054 Purine nucleoside phosphorylase 6
23040896 10.1016/j.bmc.2012.08.045 Purine nucleoside phosphorylase 6
38701712 10.1016/j.ejmech.2024.116437 Unchecked 1
38701712 10.1016/j.ejmech.2024.116437 Purine nucleoside phosphorylase 1

Data from ChEMBL 36 via Core Engine