Compound Detail
CHEMBL5394508
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Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCOc2ccc3c(-c4ccc(C(=O)O)c(C5CCCC5)c4)ncnc3c2)C(C)(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL5394508 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BPKAAGOKQHTKFV-YPLFIJBFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
889.1
MW (Da)
8.61
ALogP
10
HBA
4
HBD
183.9
PSA (Ų)
0.06
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcium/calmodulin-dependent protein kinase kinase 2 CHEMBL5284 | EC50 | 6.29 | 6.29 | 510.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calcium/calmodulin-dependent protein kinase kinase 2 | EC50 | = | 510.0 | nM | 6.29 | Induction of ePL tagged degradation of CaMKK2 (unknown origin) expressed in HEK2... | 38009718 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38009718 | 10.1021/acs.jmedchem.3c01137 | Calcium/calmodulin-dependent protein kinase kinase 2 | 2 |
| 38009718 | 10.1021/acs.jmedchem.3c01137 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine