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Compound Detail

CHEMBL3770299

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CC(C)(C)n1nc(-c2ccc3nc(OC4CC4)ccc3c2)c(C(N)=O)c1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3770299
Phase Preclinical
Structure Type MOL
InChI Key WFGZCBMYRMUNLE-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
6
PK Parameters
9
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
3.08
ALogP
6
HBA
2
HBD
109.0
PSA (Ų)
0.74
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 C20H23N5O2
MW 365.44
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.99

Activity Summary

IC50 8 meas. best 8.52
EC50 1 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.52 7.31 3.0 4
Calmodulin-domain protein kinase 1
CHEMBL1781862
 IC50 8.34 7.9875 4.6 4
Toxoplasma gondii
CHEMBL612888
 EC50 7.05 7.05 89.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 16298.62 ng.hr.mL-1 Mus musculus
CL 10.7 mL.min-1.kg-1 Mus musculus
Cmax 3200.0 nM Mus musculus
Fu 0.88 - Homo sapiens
T1/2 9.317 hr Mus musculus
Tmax 2.667 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... -
Calmodulin-domain protein kinase 1 IC50 = 4.6 nM 8.34 Inhibition of Toxoplasma gondii CDPK1 assessed as ATP consumption using (Biotin-... 26693272
Calmodulin-domain protein kinase 1 IC50 = 5.0 nM 8.3 Inhibition of recombinant Toxoplasma gondii CDPK1 using Syntide 2 as substrate a... 27780638
Calmodulin-domain protein kinase 1 IC50 = 5.7 nM 8.24 Inhibition Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a lumin... -
Unchecked IC50 = 52.0 nM 7.28 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 75.0 nM 7.12 Inhibition of recombinant Plasmodium falciparum CDPK4 expressed in Escherichia c... 27780638
Calmodulin-domain protein kinase 1 IC50 = 86.0 nM 7.07 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Toxoplasma gondii EC50 = 89.0 nM 7.05 Antiprotozoan activity against Toxoplasma gondii infected in fibroblasts assesse... 26693272
Unchecked IC50 = 480.0 nM 6.32 Inhibition of recombinant Plasmodium falciparum CDPK1 expressed in Escherichia c... 27780638

Literature References

PubMed DOI Target Context # Activities
26693272 10.1021/acsmedchemlett.5b00319 Toxoplasma gondii 9
26693272 10.1021/acsmedchemlett.5b00319 Mus musculus 9
27780638 10.1016/j.bmcl.2016.10.014 Unchecked 3
26693272 10.1021/acsmedchemlett.5b00319 ADMET 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 Molecular identity unknown 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