Compound Detail
CHEMBL240714
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Basic Information
| ChEMBL ID | CHEMBL240714 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CCVYRRGZDBSHFU-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
152.2
MW (Da)
1.02
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.66
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.68
Ki 1 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcium/calmodulin-dependent protein kinase type II subunit alpha CHEMBL2359 | IC50 | 8.68 | 8.68 | 2.1 | 1 |
| Calcium/calmodulin-dependent protein kinase type II subunit alpha CHEMBL2359 | Ki | 5.7 | 5.7 | 1995.3 | 1 |
| Aldo-keto reductase family 1 member B1 CHEMBL1900 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calcium/calmodulin-dependent protein kinase type II subunit alpha | IC50 | = | 2.1 | nM | 8.68 | Inhibition of [3H]NCS-382 binding to CaMK2alpha in rat cerebrocortical membranes | 35500061 |
| Calcium/calmodulin-dependent protein kinase type II subunit alpha | Ki | = | 1995.26 | nM | 5.7 | Inhibition of [3H]NCS-382 binding to CaMK2alpha in rat cerebrocortical membranes | 35500061 |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 3500.0 | nM | 5.46 | Inhibition of aldose reductase | 17870536 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35500061 | 10.1021/acs.jmedchem.1c02177 | Calcium/calmodulin-dependent protein kinase type II subunit alpha | 2 |
| 17870536 | 10.1016/j.bmc.2007.08.019 | Aldo-keto reductase family 1 member B1 | 1 |
| 19305397 | 10.1038/nchembio.155 | Unchecked | 1 |
| 28341401 | 10.1016/j.bmc.2017.03.024 | HEK293 | 1 |
| 28341401 | 10.1016/j.bmc.2017.03.024 | Pendrin | 1 |
Data from ChEMBL 36 via Core Engine