Compound Detail
CHEMBL2059176
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Basic Information
| ChEMBL ID | CHEMBL2059176 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KHDLQXMKXHDGOV-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
348.4
MW (Da)
3.24
ALogP
5
HBA
2
HBD
72.9
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Calmodulin-domain protein kinase 1 CHEMBL1781862 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 17.0 | nM | 7.77 | Inhibition of Cryptosporidium parvum CDPK1 | 22795629 |
| Calmodulin-domain protein kinase 1 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of Toxoplasma gondii CDPK1 | 22795629 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22795629 | 10.1016/j.bmcl.2012.06.050 | Unchecked | 5 |
| 22795629 | 10.1016/j.bmcl.2012.06.050 | Calmodulin-domain protein kinase 1 | 1 |
| 22795629 | 10.1016/j.bmcl.2012.06.050 | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 22795629 | 10.1016/j.bmcl.2012.06.050 | Tyrosine-protein kinase ABL1 | 1 |
| 22795629 | 10.1016/j.bmcl.2012.06.050 | Toxoplasma gondii | 1 |
| 22795629 | 10.1016/j.bmcl.2012.06.050 | Cryptosporidium parvum | 1 |
| 22795629 | 10.1016/j.bmcl.2012.06.050 | HL-60 | 1 |
| 22795629 | 10.1016/j.bmcl.2012.06.050 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine