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Compound Detail

CHEMBL2324597

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CC(C)(C)n1nc(Cc2cccc(Cl)c2)c2c(N)ncnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2324597
Phase Preclinical
Structure Type MOL
InChI Key VYDBKDXQXXHCLQ-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
11
PK Parameters
12
Publications
0
Known Names

Molecular Properties

315.8
MW (Da)
3.41
ALogP
5
HBA
1
HBD
69.6
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H18ClN5
MW 315.81
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.15

Activity Summary

IC50 5 meas. best 9.16
EC50 2 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.16 8.815 0.7 2
Calmodulin-domain protein kinase 1
CHEMBL1781862
 IC50 8.47 8.47 3.4 1
Toxoplasma gondii
CHEMBL612888
 EC50 7.52 7.15 30.0 2
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 6.22 6.22 607.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 1081.76 ng.hr.mL-1 Mus musculus
AUC 918.8 ng.hr.mL-1 Mus musculus
AUC 1075.29 ng.hr.mL-1 Mus musculus
AUC 930.88 ng.hr.mL-1 Mus musculus
CL 46.22 mL.min-1.kg-1 Mus musculus
Cmax 1853.65 nM Mus musculus
F 26.0 % Mus musculus
T1/2 0.06667 hr Rattus norvegicus
T1/2 0.06667 hr Rattus norvegicus
T1/2 2.06 hr Mus musculus
Tmax 0.25 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.69 nM 9.16 Inhibition of Toxoplasma gondii RH full length CDPK1 expressed in Escherichia co... 23470217
Calmodulin-domain protein kinase 1 IC50 = 3.38 nM 8.47 Inhibition of C-terminal His-tagged full length Toxoplasma gondii CDPK1 expresse... 28933846
Unchecked IC50 = 3.38 nM 8.47 Expression and Purification of Active Kinases: Full length CDPK1 was PCR amplifi... -
Toxoplasma gondii EC50 = 30.0 nM 7.52 Antiparasitic activity against wild type tachyzoites of Toxoplasma gondii RH typ... 23470217
Toxoplasma gondii EC50 = 167.0 nM 6.78 Antiparasitic activity against Toxoplasma gondii RH genotype 1 2F clone expressi... 28933846
Proto-oncogene tyrosine-protein kinase Src IC50 = 607.0 nM 6.22 Inhibition of human Src kinase domain (254 to 536 residues) expressed in Escheri... 28933846
Proto-oncogene tyrosine-protein kinase Src IC50 = 607.0 nM 6.22 Expression and Purification of Active Kinases: Full length CDPK1 was PCR amplifi... -

Literature References

PubMed DOI Target Context # Activities
28933846 10.1021/acs.jmedchem.7b01192 Mus musculus 11
23470217 10.1021/jm4001314 Toxoplasma gondii 5
28933846 10.1021/acs.jmedchem.7b01192 Toxoplasma gondii 3
28933846 10.1021/acs.jmedchem.7b01192 ADMET 3
23470217 10.1021/jm4001314 Liver microsomes 2
28933846 10.1021/acs.jmedchem.7b01192 Liver 2
23470217 10.1021/jm4001314 Unchecked 1
28933846 10.1021/acs.jmedchem.7b01192 Proto-oncogene tyrosine-protein kinase Src 1
28933846 10.1021/acs.jmedchem.7b01192 HFF 1
28933846 10.1021/acs.jmedchem.7b01192 Calmodulin-domain protein kinase 1 1
28933846 10.1021/acs.jmedchem.7b01192 Plasma 1
28933846 10.1021/acs.jmedchem.7b01192 Casein kinase I isoform epsilon 1

Data from ChEMBL 36 via Core Engine