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

CHEMBL3770802

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
CCOc1ccc2cc(-c3nn(C4CCCCC4)c(N)c3C(N)=O)ccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3770802
Phase Preclinical
Structure Type MOL
InChI Key ONQFGFIAOHMNST-UHFFFAOYSA-N
5
Targets
11
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

379.5
MW (Da)
3.68
ALogP
6
HBA
2
HBD
109.0
PSA (Ų)
0.70
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 C21H25N5O2
MW 379.46
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.28

Activity Summary

IC50 9 meas. best 8.7
EC50 2 meas. best 6.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.7 7.6425 2.0 4
Calmodulin-domain protein kinase 1
CHEMBL1781862
 IC50 8.4 8.275 4.0 4
Toxoplasma gondii
CHEMBL612888
 EC50 6.37 6.37 430.0 1
cGMP-dependent protein kinase
CHEMBL2169724
 IC50 5.63 5.63 2360.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 EC50 4.85 4.85 14100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2.0 nM 8.7 Inhibition Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a lumin... -
Unchecked IC50 = 3.0 nM 8.52 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Calmodulin-domain protein kinase 1 IC50 = 4.0 nM 8.4 Inhibition Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a lumin... -
Calmodulin-domain protein kinase 1 IC50 = 5.5 nM 8.26 Inhibition of Toxoplasma gondii CDPK1 assessed as ATP consumption using (Biotin-... 26693272
Calmodulin-domain protein kinase 1 IC50 = 6.0 nM 8.22 Inhibition of recombinant Toxoplasma gondii CDPK1 using Syntide 2 as substrate a... 27780638
Calmodulin-domain protein kinase 1 IC50 = 6.0 nM 8.22 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 94.0 nM 7.03 Inhibition of recombinant Plasmodium falciparum CDPK4 expressed in Escherichia c... 27780638
Toxoplasma gondii EC50 = 430.0 nM 6.37 Antiprotozoan activity against Toxoplasma gondii infected in fibroblasts assesse... 26693272
Unchecked IC50 = 478.0 nM 6.32 Inhibition of recombinant Plasmodium falciparum CDPK1 expressed in Escherichia c... 27780638
cGMP-dependent protein kinase IC50 = 2360.0 nM 5.63 Inhibition of recombinant Plasmodium falciparum PKG assessed as decrease in depl... 27780638
Voltage-gated inwardly rectifying potassium channel KCNH2 EC50 = 14100.0 nM 4.85 Inhibition of human ERG 27780638

Literature References

PubMed DOI Target Context # Activities
27780638 10.1016/j.bmcl.2016.10.014 Unchecked 4
27780638 10.1016/j.bmcl.2016.10.014 Plasmodium falciparum 3
27780638 10.1016/j.bmcl.2016.10.014 NON-PROTEIN TARGET 2
26693272 10.1021/acsmedchemlett.5b00319 Calmodulin-domain protein kinase 1 1
26693272 10.1021/acsmedchemlett.5b00319 Proto-oncogene tyrosine-protein kinase Src 1
26693272 10.1021/acsmedchemlett.5b00319 ADMET 1
26693272 10.1021/acsmedchemlett.5b00319 Toxoplasma gondii 1
27780638 10.1016/j.bmcl.2016.10.014 Calmodulin-domain protein kinase 1 1
27780638 10.1016/j.bmcl.2016.10.014 Proto-oncogene tyrosine-protein kinase Src 1
27780638 10.1016/j.bmcl.2016.10.014 Plasmodium yoelii 1
27780638 10.1016/j.bmcl.2016.10.014 cGMP-dependent protein kinase 1
27780638 10.1016/j.bmcl.2016.10.014 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine