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Compound Detail

CHEMBL3771306

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

Basic Information

ChEMBL ID CHEMBL3771306
Phase Preclinical
Structure Type MOL
InChI Key RLTAZJWBDYRQHS-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
5
PK Parameters
8
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 -1.36

Activity Summary

IC50 8 meas. best 8.52
EC50 1 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.52 7.6425 3.0 4
Calmodulin-domain protein kinase 1
CHEMBL1781862
 IC50 8.22 8.155 6.0 4
Toxoplasma gondii
CHEMBL612888
 EC50 6.7 6.7 200.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 9977.33 ng.hr.mL-1 Mus musculus
CL 16.7 mL.min-1.kg-1 Mus musculus
Cmax 5300.0 nM Mus musculus
T1/2 2.233 hr Mus musculus
Tmax 1.333 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3.0 nM 8.52 Inhibition Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a lumin... -
Unchecked IC50 = 5.0 nM 8.3 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Calmodulin-domain protein kinase 1 IC50 = 6.0 nM 8.22 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 Inhibition Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a lumin... -
Calmodulin-domain protein kinase 1 IC50 = 11.0 nM 7.96 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 58.0 nM 7.24 Inhibition of recombinant Plasmodium falciparum CDPK4 expressed in Escherichia c... 27780638
Toxoplasma gondii EC50 = 200.0 nM 6.7 Antiprotozoan activity against Toxoplasma gondii infected in fibroblasts assesse... 26693272
Unchecked IC50 = 307.0 nM 6.51 Inhibition of recombinant Plasmodium falciparum CDPK1 expressed in Escherichia c... 27780638

Literature References

PubMed DOI Target Context # Activities
26693272 10.1021/acsmedchemlett.5b00319 Mus musculus 5
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