Compound Detail
CHEMBL4078124
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Basic Information
| ChEMBL ID | CHEMBL4078124 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YKKODSWYEFMFMI-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
313.4
MW (Da)
2.96
ALogP
7
HBA
1
HBD
88.1
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.05
EC50 1 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calmodulin-domain protein kinase 1 CHEMBL1781862 | IC50 | 8.05 | 8.05 | 8.9 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.05 | 8.05 | 8.9 | 1 |
| Toxoplasma gondii CHEMBL612888 | EC50 | 6.52 | 6.52 | 305.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.045 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calmodulin-domain protein kinase 1 | IC50 | = | 8.94 | nM | 8.05 | Inhibition of C-terminal His-tagged full length Toxoplasma gondii CDPK1 expresse... | 28933846 |
| Unchecked | IC50 | = | 8.94 | nM | 8.05 | Expression and Purification of Active Kinases: Full length CDPK1 was PCR amplifi... | - |
| Toxoplasma gondii | EC50 | = | 305.0 | nM | 6.52 | 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 | 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 | Toxoplasma gondii | 1 |
| 28933846 | 10.1021/acs.jmedchem.7b01192 | Liver | 1 |
Data from ChEMBL 36 via Core Engine