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

CHEMBL3109011

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

Basic Information

ChEMBL ID CHEMBL3109011
Phase Preclinical
Structure Type MOL
InChI Key XZLFLNWUBLMFQW-UHFFFAOYSA-N
5
Targets
14
Activities
2
Assay Types
8
PK Parameters
20
Publications
0
Known Names

Molecular Properties

353.4
MW (Da)
2.93
ALogP
6
HBA
2
HBD
109.0
PSA (Ų)
0.75
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 C19H23N5O2
MW 353.43
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.18

Activity Summary

IC50 13 meas. best 9.0
EC50 1 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.0 8.26 1.0 6
Calmodulin-domain protein kinase 1
CHEMBL1781862
 IC50 8.7 8.7 2.0 5
Cryptosporidium parvum
CHEMBL612855
 IC50 7.3 7.3 50.0 1
Toxoplasma gondii
CHEMBL612888
 EC50 6.66 6.66 220.0 1
cGMP-dependent protein kinase
CHEMBL2169724
 IC50 5.65 5.65 2220.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 14727.43 ng.hr.mL-1 Mus musculus
AUC 14303.31 ng.hr.mL-1 Mus musculus
CL 11.8 mL.min-1.kg-1 Mus musculus
Cmax 10000.0 nM Mus musculus
Cmax 9900.0 nM Mus musculus
Fu 0.57 - Homo sapiens
T1/2 1.467 hr Mus musculus
Tmax 1.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1.0 nM 9.0 Inhibition of Cryptosporidium parvum CDPK1 using PLARTLSVAGLPGKK-OH as substrate 24494061
Unchecked IC50 = 1.0 nM 9.0 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 1.0 nM 9.0 Inhibition Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a lumin... -
Unchecked IC50 = 1.0 nM 9.0 Inhibition Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a lumin... -
Calmodulin-domain protein kinase 1 IC50 = 2.0 nM 8.7 Inhibition of Toxoplasma gondii CDPK1 using PLARTLSVAGLPGKK-OH as substrate 24494061
Calmodulin-domain protein kinase 1 IC50 = 2.0 nM 8.7 Inhibition of recombinant Toxoplasma gondii CDPK1 using Syntide 2 as substrate a... 27780638
Calmodulin-domain protein kinase 1 IC50 = 2.0 nM 8.7 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Calmodulin-domain protein kinase 1 IC50 = 2.0 nM 8.7 Inhibition Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a lumin... -
Calmodulin-domain protein kinase 1 IC50 = 2.0 nM 8.7 Inhibition Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a lumin... -
Unchecked IC50 = 37.0 nM 7.43 Inhibition of recombinant Plasmodium falciparum CDPK4 expressed in Escherichia c... 27780638
Cryptosporidium parvum IC50 = 50.0 nM 7.3 AntiCryptosporidium parvum activity Compounds added at t0, IC 50 (uM) -
Toxoplasma gondii EC50 = 220.0 nM 6.66 Inhibition of Toxoplasma gondii proliferation 24494061
Unchecked IC50 = 733.0 nM 6.13 Inhibition of recombinant Plasmodium falciparum CDPK1 expressed in Escherichia c... 27780638
cGMP-dependent protein kinase IC50 = 2220.0 nM 5.65 Inhibition of recombinant Plasmodium falciparum PKG assessed as decrease in depl... 27780638

Literature References

PubMed DOI Target Context # Activities
26693272 10.1021/acsmedchemlett.5b00319 Mus musculus 8
24494061 10.1021/ml400315s Unchecked 4
27780638 10.1016/j.bmcl.2016.10.014 Unchecked 4
27780638 10.1016/j.bmcl.2016.10.014 Plasmodium falciparum 3
24494061 10.1021/ml400315s Mus musculus 2
26693272 10.1021/acsmedchemlett.5b00319 Toxoplasma gondii 2
27780638 10.1016/j.bmcl.2016.10.014 NON-PROTEIN TARGET 2
26693272 10.1021/acsmedchemlett.5b00319 No relevant target 1
37871407 10.1016/j.ejmech.2023.115885 Toxoplasma gondii 1
27780638 10.1016/j.bmcl.2016.10.014 Voltage-gated inwardly rectifying potassium channel KCNH2 1
27780638 10.1016/j.bmcl.2016.10.014 cGMP-dependent protein kinase 1
27780638 10.1016/j.bmcl.2016.10.014 Plasmodium yoelii 1
27780638 10.1016/j.bmcl.2016.10.014 Proto-oncogene tyrosine-protein kinase Src 1
27780638 10.1016/j.bmcl.2016.10.014 Calmodulin-domain protein kinase 1 1
- 10.6019/CHEMBL3832761 Cryptosporidium parvum 1
24494061 10.1021/ml400315s ADMET 1
26693272 10.1021/acsmedchemlett.5b00319 ADMET 1
26693272 10.1021/acsmedchemlett.5b00319 Molecular identity unknown 1
24494061 10.1021/ml400315s Calmodulin-domain protein kinase 1 1
24494061 10.1021/ml400315s Toxoplasma gondii 1

Data from ChEMBL 36 via Core Engine