Compound Detail
CHEMBL509524
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CNC(=O)COCC(=O)NCCCCCCNC(=O)COCC(=O)NCCOc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1
Basic Information
| ChEMBL ID | CHEMBL509524 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KJNLBZJRELEKML-LHEWISCISA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
786.9
MW (Da)
1.72
ALogP
10
HBA
6
HBD
217.9
PSA (Ų)
0.08
QED
2
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 10.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL298 | Ki | 10.68 | 10.5 | 0.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | Ki | = | 0.021 | nM | 10.68 | Displacement of [125I]CCK-26-33 from CCK2R-MOPR coexpressed in CHO cells | 19113864 |
| Gastrin/cholecystokinin type B receptor | Ki | = | 0.048 | nM | 10.32 | Displacement of [125I]CCK-26-33 from CCK2 receptor expressed in CHO cells | 19113864 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19113864 | 10.1021/jm800174p | Gastrin/cholecystokinin type B receptor | 5 |
| 20235611 | 10.1021/jm100135g | Gastrin/cholecystokinin type B receptor | 1 |
| 20235611 | 10.1021/jm100135g | Mu-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine