Compound Detail
CHEMBL170250
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Basic Information
| ChEMBL ID | CHEMBL170250 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VZHQCVYEVMECQT-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
324.3
MW (Da)
1.91
ALogP
4
HBA
4
HBD
107.1
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 7.03 | 7.03 | 94.0 | 2 |
| Calmodulin-domain protein kinase 1 CHEMBL1781862 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 | IC50 | = | 94.0 | nM | 7.03 | Inhibition of human ABL | 22795629 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 94.0 | nM | 7.03 | luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... | - |
| Calmodulin-domain protein kinase 1 | IC50 | = | 130.0 | nM | 6.89 | Inhibition of Toxoplasma gondii CDPK1 | 22795629 |
| Unchecked | IC50 | = | 180.0 | nM | 6.75 | Inhibition of Cryptosporidium parvum CDPK1 | 22795629 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 6737434 | 10.1021/jm00373a017 | Brugia pahangi | 1 |
| 6737434 | 10.1021/jm00373a017 | Litomosoides carinii | 1 |
| 22795629 | 10.1016/j.bmcl.2012.06.050 | Calmodulin-domain protein kinase 1 | 1 |
| 22795629 | 10.1016/j.bmcl.2012.06.050 | Unchecked | 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