Compound Detail
CHEMBL169054
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CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL169054 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | HSPTWXGPKMKONJ-LJWNLINESA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
678.8
MW (Da)
2.45
ALogP
7
HBA
7
HBD
221.8
PSA (Ų)
0.11
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL298 | IC50 | 7.19 | 7.19 | 65.0 | 2 |
| Cholecystokinin receptor type A CHEMBL3501 | IC50 | 5.4 | 5.4 | 4000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | IC50 | = | 65.0 | nM | 7.19 | Tested for the inhibition of specific [3H]propionyl-CCK-8 binding to guinea pig ... | - |
| Gastrin/cholecystokinin type B receptor | IC50 | = | 65.0 | nM | 7.19 | Compound was tested for its inhibitory activity in cortical cholecystokinin type... | 1992147 |
| Cholecystokinin receptor type A | IC50 | = | 4000.0 | nM | 5.4 | Tested for the inhibition of specific [3H]propionyl-CCK-8 binding to guinea pig ... | - |
| Cholecystokinin receptor type A | IC50 | = | 4000.0 | nM | 5.4 | Compound was tested for its inhibitory activity in pancreatic cholecystokinin ty... | 1992147 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)00107-8 | Cholecystokinin receptor type A | 1 |
| - | 10.1016/S0960-894X(97)00107-8 | Gastrin/cholecystokinin type B receptor | 1 |
| - | 10.1016/S0960-894X(97)00107-8 | Cholecystokinin receptor | 1 |
| 1992147 | 10.1021/jm00105a068 | Gastrin/cholecystokinin type B receptor | 1 |
| 1992147 | 10.1021/jm00105a068 | Cholecystokinin receptor type A | 1 |
Data from ChEMBL 36 via Core Engine