Compound Detail
CHEMBL4536241
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Basic Information
| ChEMBL ID | CHEMBL4536241 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NJEBVFDXJAFAGB-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
12
PK Parameters
9
Publications
0
Known Names
Molecular Properties
390.4
MW (Da)
2.94
ALogP
8
HBA
2
HBD
112.0
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.7
EC50 2 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calmodulin-domain protein kinase 1 CHEMBL1781862 | IC50 | 8.7 | 8.7 | 2.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Toxoplasma gondii CHEMBL612888 | EC50 | 6.8 | 6.8 | 160.0 | 1 |
| Serine/threonine-protein kinase D3 CHEMBL2595 | IC50 | 6.55 | 6.55 | 280.0 | 1 |
| Calmodulin-domain protein kinase 1 CHEMBL1781862 | EC50 | 6.33 | 6.33 | 470.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 108025.8 | ng.hr.mL-1 | Mus musculus |
| AUC | 17570.25 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 331492.05 | ng.hr.mL-1 | Bos taurus |
| CL | 0.3 | ml/min | Mus musculus |
| CL | 5.167 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 7800.0 | nM | Mus musculus |
| Cmax | 9800.0 | nM | Bos taurus |
| T1/2 | 18.5 | hr | Mus musculus |
| T1/2 | 13.0 | hr | Rattus norvegicus |
| T1/2 | 51.0 | hr | Bos taurus |
| Tmax | 9.333 | hr | Mus musculus |
| Tmax | 24.0 | hr | Bos taurus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calmodulin-domain protein kinase 1 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of recombinant Toxoplasma gondii CDPK1 using Biotin-C6-PLARTLSVAGLPGK... | 27309760 |
| Unchecked | IC50 | = | 2.0 | nM | 8.7 | TgCDPK1 Enzymatic Inhibition Assay: Inhibitors were evaluated in triplicate in e... | - |
| Calmodulin-domain protein kinase 1 | IC50 | = | 2.0 | nM | 8.7 | Enzymatic Inhibition Assay: Inhibitors were evaluated in triplicate in eight-poi... | - |
| Toxoplasma gondii | EC50 | = | 160.0 | nM | 6.8 | Antiparasitic activity against Toxoplasma gondii infected in human foreskin fibr... | 27309760 |
| Serine/threonine-protein kinase D3 | IC50 | = | 280.0 | nM | 6.55 | Inhibition of human PKD3 | 27309760 |
| Calmodulin-domain protein kinase 1 | EC50 | = | 470.0 | nM | 6.33 | Inhibition of wild type hemagglutinin-tagged Toxoplasma gondii RH CDPK1 assessed... | 27309760 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27309760 | 10.1021/acs.jmedchem.6b00760 | ADMET | 28 |
| 27309760 | 10.1021/acs.jmedchem.6b00760 | Unchecked | 5 |
| 27309760 | 10.1021/acs.jmedchem.6b00760 | Calmodulin-domain protein kinase 1 | 2 |
| 27309760 | 10.1021/acs.jmedchem.6b00760 | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 27309760 | 10.1021/acs.jmedchem.6b00760 | HepG2 | 1 |
| 27309760 | 10.1021/acs.jmedchem.6b00760 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 27309760 | 10.1021/acs.jmedchem.6b00760 | Toxoplasma gondii | 1 |
| 27309760 | 10.1021/acs.jmedchem.6b00760 | No relevant target | 1 |
| 27309760 | 10.1021/acs.jmedchem.6b00760 | Serine/threonine-protein kinase D3 | 1 |
Data from ChEMBL 36 via Core Engine