Compound Detail
CHEMBL4205523
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CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@](C)(NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)COCCOCCOCCN)C(C)C)CCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCCN)NC1=O
Basic Information
| ChEMBL ID | CHEMBL4205523 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DXLMIRRJWHEIGD-QQBWXSFDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
2055.6
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 6.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cAMP-dependent protein kinase type II-alpha regulatory subunit CHEMBL2221 | Kd | 6.55 | 6.55 | 283.0 | 1 |
| cAMP-dependent protein kinase type II-beta regulatory subunit CHEMBL2270 | Kd | 6.25 | 6.25 | 557.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| cAMP-dependent protein kinase type II-alpha regulatory subunit | Kd | = | 283.0 | nM | 6.55 | Binding affinity to recombinant human full length PKA-R2alpha expressed in Esche... | 29449124 |
| cAMP-dependent protein kinase type II-beta regulatory subunit | Kd | = | 557.0 | nM | 6.25 | Binding affinity to recombinant human full length PKA-R2beta expressed in Escher... | 29449124 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29449124 | 10.1016/j.bmc.2018.02.001 | cAMP-dependent protein kinase type II-beta regulatory subunit | 1 |
| 29449124 | 10.1016/j.bmc.2018.02.001 | cAMP-dependent protein kinase type II-alpha regulatory subunit | 1 |
| 29449124 | 10.1016/j.bmc.2018.02.001 | cAMP-dependent protein kinase type I-beta regulatory subunit | 1 |
| 29449124 | 10.1016/j.bmc.2018.02.001 | cAMP-dependent protein kinase type I-alpha regulatory subunit | 1 |
Data from ChEMBL 36 via Core Engine