Compound Detail
CHEMBL4087915
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Basic Information
| ChEMBL ID | CHEMBL4087915 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FOCSESRERLFAOP-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
12
PK Parameters
11
Publications
0
Known Names
Molecular Properties
317.8
MW (Da)
3.61
ALogP
6
HBA
1
HBD
78.8
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.0
EC50 2 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calmodulin-domain protein kinase 1 CHEMBL1781862 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.0 | 8.0 | 10.0 | 2 |
| Toxoplasma gondii CHEMBL612888 | EC50 | 6.51 | 6.405 | 311.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1172.75 | ng.hr.mL-1 | Mus musculus |
| AUC | 1146.49 | ng.hr.mL-1 | Mus musculus |
| AUC | 1149.99 | ng.hr.mL-1 | Mus musculus |
| AUC | 1279.2 | ng.hr.mL-1 | Mus musculus |
| CL | 43.48 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 3574.8 | nM | Mus musculus |
| F | 31.0 | % | Mus musculus |
| T1/2 | 0.2617 | hr | Rattus norvegicus |
| T1/2 | 1.56 | hr | Mus musculus |
| T1/2 | 0.2167 | hr | Mus musculus |
| T1/2 | 0.2 | hr | Homo sapiens |
| 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 | = | 9.99 | nM | 8.0 | Inhibition of C-terminal His-tagged full length Toxoplasma gondii CDPK1 expresse... | 28933846 |
| Unchecked | IC50 | = | 10.0 | nM | 8.0 | Inhibition of Toxoplasma gondii full-length wild-type C-terminal His-tagged CDPK... | 32420739 |
| Unchecked | IC50 | = | 9.99 | nM | 8.0 | Expression and Purification of Active Kinases: Full length CDPK1 was PCR amplifi... | - |
| Toxoplasma gondii | EC50 | = | 311.0 | nM | 6.51 | Antiparasitic activity against 2F clone of type 1 Toxoplasma gondii RH tachyzoit... | 32420739 |
| Toxoplasma gondii | EC50 | = | 497.0 | nM | 6.3 | 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 | ADMET | 3 |
| 28933846 | 10.1021/acs.jmedchem.7b01192 | Liver | 2 |
| 32420739 | 10.1021/acs.jmedchem.0c00419 | ADMET | 2 |
| 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 | Toxoplasma gondii | 1 |
| 28933846 | 10.1021/acs.jmedchem.7b01192 | Plasma | 1 |
| 32420739 | 10.1021/acs.jmedchem.0c00419 | Unchecked | 1 |
| 32420739 | 10.1021/acs.jmedchem.0c00419 | Toxoplasma gondii | 1 |
Data from ChEMBL 36 via Core Engine