Compound Detail
CHEMBL4093769
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Basic Information
| ChEMBL ID | CHEMBL4093769 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HYRFAZNYCCTVKT-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
10
PK Parameters
10
Publications
0
Known Names
Molecular Properties
358.8
MW (Da)
2.85
ALogP
7
HBA
2
HBD
90.9
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.85
EC50 1 meas. best 6.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calmodulin-domain protein kinase 1 CHEMBL1781862 | IC50 | 7.85 | 7.85 | 14.2 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.85 | 7.85 | 14.1 | 1 |
| Toxoplasma gondii CHEMBL612888 | EC50 | 6.36 | 6.36 | 437.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 757.85 | ng.hr.mL-1 | Mus musculus |
| AUC | 449.57 | ng.hr.mL-1 | Mus musculus |
| AUC | 523.99 | ng.hr.mL-1 | Mus musculus |
| AUC | 891.24 | ng.hr.mL-1 | Mus musculus |
| CL | 95.42 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 508.88 | nM | Mus musculus |
| F | 51.0 | % | Mus musculus |
| T1/2 | 1.0 | hr | Rattus norvegicus |
| T1/2 | 3.68 | hr | Mus musculus |
| Tmax | 2.0 | 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 | = | 14.15 | nM | 7.85 | Inhibition of C-terminal His-tagged full length Toxoplasma gondii CDPK1 expresse... | 28933846 |
| Unchecked | IC50 | = | 14.1 | nM | 7.85 | Expression and Purification of Active Kinases: Full length CDPK1 was PCR amplifi... | - |
| Toxoplasma gondii | EC50 | = | 437.0 | nM | 6.36 | Antiparasitic activity against Toxoplasma gondii RH genotype 1 2F clone expressi... | 28933846 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28933846 | 10.1021/acs.jmedchem.7b01192 | Mus musculus | 11 |
| 28933846 | 10.1021/acs.jmedchem.7b01192 | Toxoplasma gondii | 3 |
| 28933846 | 10.1021/acs.jmedchem.7b01192 | ADMET | 3 |
| 28933846 | 10.1021/acs.jmedchem.7b01192 | Casein kinase I isoform epsilon | 2 |
| 28933846 | 10.1021/acs.jmedchem.7b01192 | Liver | 2 |
| 28933846 | 10.1021/acs.jmedchem.7b01192 | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 28933846 | 10.1021/acs.jmedchem.7b01192 | Calmodulin-domain protein kinase 1 | 1 |
| 28933846 | 10.1021/acs.jmedchem.7b01192 | HFF | 1 |
| 28933846 | 10.1021/acs.jmedchem.7b01192 | Plasma | 1 |
| 28933846 | 10.1021/acs.jmedchem.7b01192 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine