Compound Detail
CHEMBL76248
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CCCC[C@H](NC(=O)Cc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL76248 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UPYRHIUUCMHYRX-MQDBWYGVSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
977.1
MW (Da)
1.60
ALogP
11
HBA
9
HBD
325.6
PSA (Ų)
0.04
QED
3
Ro5 Violations
28
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 10.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholecystokinin receptor type A CHEMBL2871 | Ki | 10.52 | 10.52 | 0.0 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL3508 | Ki | 6.65 | 6.65 | 224.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholecystokinin receptor type A | Ki | = | 0.03 | nM | 10.52 | Inhibition of [125I]BH-CCK-8 binding to Cholecystokinin type A receptor of rat p... | 10882360 |
| Gastrin/cholecystokinin type B receptor | Ki | = | 224.0 | nM | 6.65 | Binding affinity towards Cholecystokinin type B receptor in rat cortex synaptoso... | 10882360 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10882360 | 10.1021/jm990252e | Rattus norvegicus | 2 |
| 10882360 | 10.1021/jm990252e | Cholecystokinin receptor type A | 1 |
| 10882360 | 10.1021/jm990252e | Gastrin/cholecystokinin type B receptor | 1 |
| 10882360 | 10.1021/jm990252e | Cholecystokinin receptor | 1 |
Data from ChEMBL 36 via Core Engine