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

CHEMBL425949

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
CN(C)Cc1ccn2c(-c3ccnc(N)n3)c(-c3ccc(F)cc3)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL425949
Phase Preclinical
Structure Type MOL
InChI Key HEPQZLAAWOEYMZ-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

362.4
MW (Da)
3.24
ALogP
6
HBA
1
HBD
72.3
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19FN6
MW 362.41
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.55

Activity Summary

IC50 5 meas. best 9.96
EC50 2 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-dependent protein kinase
CHEMBL5036
 IC50 9.96 9.8533 0.1 3
Unchecked
CHEMBL612545
 IC50 8.7 8.7 2.0 1
cGMP-dependent protein kinase
CHEMBL2169724
 IC50 8.52 8.52 3.0 1
Plasmodium falciparum
CHEMBL364
 EC50 6.44 6.42 363.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-dependent protein kinase IC50 = 0.11 nM 9.96 Inhibitory activity against PKG 16464591
cGMP-dependent protein kinase IC50 = 0.11 nM 9.96 Inhibition of Eimeria tenella cGMP-dependent protein kinase 17981367
cGMP-dependent protein kinase IC50 = 0.23 nM 9.64 Inhibition of Eimeria tenella cGMP-dependent protein kinase by Ten_K assay 17433505
Unchecked IC50 = 1.995 nM 8.7 Inhibition of Plasmodium falciparum PKG 30553738
cGMP-dependent protein kinase IC50 = 3.0 nM 8.52 Inhibition of Plasmodium falciparum protein kinase G 30174152
Plasmodium falciparum EC50 = 363.08 nM 6.44 Antimalarial activity against blood stage Plasmodium falciparum by hypoxanthine ... 30553738
Plasmodium falciparum EC50 = 400.0 nM 6.4 Antimalarial activity against Plasmodium falciparum after 48 hrs by microbeta sc... 30174152

Literature References

PubMed DOI Target Context # Activities
31471167 10.1016/j.bmcl.2019.08.014 cGMP-dependent protein kinase 1 4
16464591 10.1016/j.bmcl.2006.01.092 Salmonella typhimurium 4
17981367 10.1016/j.ejmech.2007.09.013 Eimeria tenella 3
17981367 10.1016/j.ejmech.2007.09.013 Eimeria maxima 3
17981367 10.1016/j.ejmech.2007.09.013 Eimeria mitis 3
17981367 10.1016/j.ejmech.2007.09.013 Eimeria acervulina 3
17433505 10.1016/j.ejmech.2007.02.006 Eimeria maxima 3
17433505 10.1016/j.ejmech.2007.02.006 Eimeria mitis 3
17433505 10.1016/j.ejmech.2007.02.006 Eimeria acervulina 3
17433505 10.1016/j.ejmech.2007.02.006 Eimeria tenella 3
16464591 10.1016/j.bmcl.2006.01.092 Eimeria acervulina 2
30553738 10.1016/j.bmcl.2018.11.039 No relevant target 2
16464591 10.1016/j.bmcl.2006.01.092 Eimeria tenella 2
17981367 10.1016/j.ejmech.2007.09.013 cGMP-dependent protein kinase 1
16464591 10.1016/j.bmcl.2006.01.092 cGMP-dependent protein kinase 1
17433505 10.1016/j.ejmech.2007.02.006 cGMP-dependent protein kinase 1
30174152 10.1016/j.bmcl.2018.08.028 cGMP-dependent protein kinase 1
30174152 10.1016/j.bmcl.2018.08.028 Plasmodium falciparum 1
30553738 10.1016/j.bmcl.2018.11.039 ADMET 1
30553738 10.1016/j.bmcl.2018.11.039 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine