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Compound Detail

CHEMBL3769798

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CC(C)(C)n1nc(-c2cnc3cc(OC4CCC4)ccc3c2)c(C(N)=O)c1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3769798
Phase Preclinical
Structure Type MOL
InChI Key ILMARQUWIMHOSG-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
5
PK Parameters
9
Publications
0
Known Names

Molecular Properties

379.5
MW (Da)
3.47
ALogP
6
HBA
2
HBD
109.0
PSA (Ų)
0.72
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 C21H25N5O2
MW 379.46
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.72

Activity Summary

IC50 9 meas. best 8.52
EC50 1 meas. best 6.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calmodulin-domain protein kinase 1
CHEMBL1781862
 IC50 8.52 8.205 3.0 4
Unchecked
CHEMBL612545
 IC50 8.4 7.6275 4.0 4
Toxoplasma gondii
CHEMBL612888
 EC50 6.32 6.32 480.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 5.0 5.0 10000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2896.42 ng.hr.mL-1 Mus musculus
CL 57.0 mL.min-1.kg-1 Mus musculus
Cmax 4100.0 nM Mus musculus
T1/2 0.7 hr Mus musculus
Tmax 0.5 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calmodulin-domain protein kinase 1 IC50 = 3.0 nM 8.52 Inhibition Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a lumin... -
Unchecked IC50 = 4.0 nM 8.4 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 = 7.0 nM 8.15 Inhibition of Toxoplasma gondii CDPK1 assessed as ATP consumption using (Biotin-... 26693272
Calmodulin-domain protein kinase 1 IC50 = 7.0 nM 8.15 Inhibition of recombinant Toxoplasma gondii CDPK1 using Syntide 2 as substrate a... 27780638
Calmodulin-domain protein kinase 1 IC50 = 10.0 nM 8.0 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 83.0 nM 7.08 Inhibition of recombinant Plasmodium falciparum CDPK4 expressed in Escherichia c... 27780638
Unchecked IC50 = 188.0 nM 6.73 Inhibition of recombinant Plasmodium falciparum CDPK1 expressed in Escherichia c... 27780638
Toxoplasma gondii EC50 = 480.0 nM 6.32 Antiprotozoan activity against Toxoplasma gondii infected in fibroblasts assesse... 26693272
Proto-oncogene tyrosine-protein kinase Src IC50 = 10000.0 nM 5.0 Inhibition of human SRC using Ac-EIYGEFKKK as substrate after 90 mins by Kinase ... 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
26693272 10.1021/acsmedchemlett.5b00319 No relevant target 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