Compound Detail
CHEMBL4209816
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CCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CCC(O)CC2)c1
Basic Information
| ChEMBL ID | CHEMBL4209816 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AAVPGVSFLMXULK-IBGZPJMESA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
533.7
MW (Da)
3.94
ALogP
9
HBA
2
HBD
98.9
PSA (Ų)
0.34
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.66
EC50 1 meas. best 7.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcium/calmodulin-dependent protein kinase type II subunit delta CHEMBL2801 | IC50 | 9.66 | 9.66 | 0.2 | 1 |
| Unchecked CHEMBL612545 | IC50 | 9.64 | 9.64 | 0.2 | 1 |
| Unchecked CHEMBL612545 | EC50 | 7.33 | 7.33 | 46.6 | 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 delta | IC50 | = | 0.22 | nM | 9.66 | Inhibition of recombinant human full length His-tagged CaMK2delta expressed in b... | 29254643 |
| Unchecked | IC50 | = | 0.23 | nM | 9.64 | CaMKII delta Biochemical Assay: The biochemical activity of recombinant CaMKIIδ ... | - |
| Unchecked | EC50 | = | 46.6 | nM | 7.33 | CaMKII Cell-Based Activity: CaMKII activity in neonatal rat ventricular myocytes... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29254643 | 10.1016/j.bmcl.2017.10.040 | Unchecked | 2 |
| 29254643 | 10.1016/j.bmcl.2017.10.040 | Calcium/calmodulin-dependent protein kinase type II subunit delta | 1 |
Data from ChEMBL 36 via Core Engine