Compound Detail
CHEMBL321456
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CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC(=O)OC
Basic Information
| ChEMBL ID | CHEMBL321456 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZLRHNAHQIXSPTR-LJWNLINESA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
692.8
MW (Da)
0.95
ALogP
8
HBA
6
HBD
230.1
PSA (Ų)
0.08
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.7
Ki 1 meas. best 8.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL3508 | EC50 | 8.7 | 8.7 | 2.0 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL298 | Ki | 8.44 | 8.44 | 3.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | EC50 | = | 2.0 | nM | 8.7 | Affinity against Cholecystokinin type B receptor expressed in CHO cells on rat b... | 11020275 |
| Gastrin/cholecystokinin type B receptor | Ki | = | 3.61 | nM | 8.44 | Binding affinity against cholecystokinin type B receptor on guinea pig cortex. | 11020275 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11020275 | 10.1021/jm0000416 | Gastrin/cholecystokinin type B receptor | 2 |
| 11020275 | 10.1021/jm0000416 | Cholecystokinin receptor type A | 1 |
Data from ChEMBL 36 via Core Engine