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

CHEMBL3769623

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(C4CCCC4)c(N)c3C(N)=O)cnc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3769623
Phase Preclinical
Structure Type MOL
InChI Key KKVWPXTXOCRUQG-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
3.29
ALogP
6
HBA
2
HBD
109.0
PSA (Ų)
0.72
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 C20H23N5O2
MW 365.44
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.14

Activity Summary

IC50 8 meas. best 8.52
EC50 1 meas. best 6.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.52 7.5425 3.0 4
Calmodulin-domain protein kinase 1
CHEMBL1781862
 IC50 7.96 7.95 11.0 4
Toxoplasma gondii
CHEMBL612888
 EC50 6.01 6.01 970.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3.0 nM 8.52 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 4.0 nM 8.4 Inhibition Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a lumin... -
Calmodulin-domain protein kinase 1 IC50 = 11.0 nM 7.96 Inhibition of Toxoplasma gondii CDPK1 assessed as ATP consumption using (Biotin-... 26693272
Calmodulin-domain protein kinase 1 IC50 = 11.0 nM 7.96 Inhibition of recombinant Toxoplasma gondii CDPK1 using Syntide 2 as substrate a... 27780638
Calmodulin-domain protein kinase 1 IC50 = 11.0 nM 7.96 Inhibition Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a lumin... -
Calmodulin-domain protein kinase 1 IC50 = 12.0 nM 7.92 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 90.0 nM 7.05 Inhibition of recombinant Plasmodium falciparum CDPK4 expressed in Escherichia c... 27780638
Unchecked IC50 = 635.0 nM 6.2 Inhibition of recombinant Plasmodium falciparum CDPK1 expressed in Escherichia c... 27780638
Toxoplasma gondii EC50 = 970.0 nM 6.01 Antiprotozoan activity against Toxoplasma gondii infected in fibroblasts assesse... 26693272

Literature References

PubMed DOI Target Context # Activities
27780638 10.1016/j.bmcl.2016.10.014 Unchecked 3
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

Data from ChEMBL 36 via Core Engine