Compound Detail
CHEMBL3771242
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Basic Information
| ChEMBL ID | CHEMBL3771242 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LMHOKWLCLYLTHX-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
367.4
MW (Da)
3.32
ALogP
6
HBA
2
HBD
109.0
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.52
EC50 1 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.52 | 8.41 | 3.0 | 2 |
| Calmodulin-domain protein kinase 1 CHEMBL1781862 | IC50 | 8.3 | 8.1867 | 5.0 | 3 |
| Toxoplasma gondii CHEMBL612888 | EC50 | 6.16 | 6.16 | 690.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 3.0 | nM | 8.52 | Inhibition Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a lumin... | - |
| Calmodulin-domain protein kinase 1 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of Toxoplasma gondii CDPK1 assessed as ATP consumption using (Biotin-... | 26693272 |
| Unchecked | IC50 | = | 5.0 | nM | 8.3 | Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... | - |
| Calmodulin-domain protein kinase 1 | IC50 | = | 5.0 | nM | 8.3 | Inhibition Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a lumin... | - |
| Calmodulin-domain protein kinase 1 | IC50 | = | 11.0 | nM | 7.96 | Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... | - |
| Toxoplasma gondii | EC50 | = | 690.0 | nM | 6.16 | Antiprotozoan activity against Toxoplasma gondii infected in fibroblasts assesse... | 26693272 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26693272 | 10.1021/acsmedchemlett.5b00319 | Calmodulin-domain protein kinase 1 | 1 |
| 26693272 | 10.1021/acsmedchemlett.5b00319 | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 26693272 | 10.1021/acsmedchemlett.5b00319 | ADMET | 1 |
| 26693272 | 10.1021/acsmedchemlett.5b00319 | Toxoplasma gondii | 1 |
Data from ChEMBL 36 via Core Engine