Compound Detail
CHEMBL4069991
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Basic Information
| ChEMBL ID | CHEMBL4069991 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UVGKWLOZFKGPMD-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
12
PK Parameters
13
Publications
0
Known Names
Molecular Properties
394.8
MW (Da)
3.10
ALogP
7
HBA
2
HBD
90.9
PSA (Ų)
0.71
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.96
EC50 1 meas. best 6.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calmodulin-domain protein kinase 1 CHEMBL1781862 | IC50 | 7.96 | 7.96 | 10.9 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.96 | 7.96 | 10.9 | 1 |
| Toxoplasma gondii CHEMBL612888 | EC50 | 6.58 | 6.58 | 264.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3058.44 | ng.hr.mL-1 | Mus musculus |
| AUC | 975.9 | ng.hr.mL-1 | Mus musculus |
| AUC | 988.58 | ng.hr.mL-1 | Mus musculus |
| AUC | 3547.95 | ng.hr.mL-1 | Mus musculus |
| CL | 50.58 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 2656.97 | nM | Mus musculus |
| F | 94.0 | % | Mus musculus |
| Fu | 0.12 | - | Mus musculus |
| Fu | 0.028 | - | Mus musculus |
| T1/2 | 0.1467 | hr | Rattus norvegicus |
| T1/2 | 1.56 | 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 |
|---|---|---|---|---|---|---|---|
| Calmodulin-domain protein kinase 1 | IC50 | = | 10.9 | nM | 7.96 | Inhibition of C-terminal His-tagged full length Toxoplasma gondii CDPK1 expresse... | 28933846 |
| Unchecked | IC50 | = | 10.9 | nM | 7.96 | Expression and Purification of Active Kinases: Full length CDPK1 was PCR amplifi... | - |
| Toxoplasma gondii | EC50 | = | 264.0 | nM | 6.58 | 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 | Toxoplasma gondii | 15 |
| 28933846 | 10.1021/acs.jmedchem.7b01192 | Mus musculus | 11 |
| 28933846 | 10.1021/acs.jmedchem.7b01192 | ADMET | 4 |
| 28933846 | 10.1021/acs.jmedchem.7b01192 | Casein kinase I isoform epsilon | 3 |
| 28933846 | 10.1021/acs.jmedchem.7b01192 | Liver | 2 |
| 28933846 | 10.1021/acs.jmedchem.7b01192 | Serum | 2 |
| 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 | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 28933846 | 10.1021/acs.jmedchem.7b01192 | Plasma | 1 |
| 28933846 | 10.1021/acs.jmedchem.7b01192 | No relevant target | 1 |
| 28933846 | 10.1021/acs.jmedchem.7b01192 | Brain | 1 |
| 28933846 | 10.1021/acs.jmedchem.7b01192 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine