Compound Detail
CHEMBL2059165
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Basic Information
| ChEMBL ID | CHEMBL2059165 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GKDGNKRGOJPYMM-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
391.5
MW (Da)
3.31
ALogP
4
HBA
4
HBD
98.9
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 8.0 | 8.0 | 10.0 | 2 |
| Calmodulin-domain protein kinase 1 CHEMBL1781862 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of human ABL | 22795629 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 10.0 | nM | 8.0 | luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... | - |
| Calmodulin-domain protein kinase 1 | IC50 | = | 120.0 | nM | 6.92 | Inhibition of Toxoplasma gondii CDPK1 | 22795629 |
| Unchecked | IC50 | = | 160.0 | nM | 6.8 | Inhibition of Cryptosporidium parvum CDPK1 | 22795629 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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