Compound Detail
CHEMBL436722
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CN(C)C(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL436722 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NCXFVQVUXTYYEG-SZHYKVQFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
776.9
MW (Da)
4.39
ALogP
7
HBA
6
HBD
199.0
PSA (Ų)
0.09
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL298 | Ki | 7.41 | 7.41 | 39.0 | 1 |
| Cholecystokinin receptor type A CHEMBL3501 | Ki | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | Ki | = | 39.0 | nM | 7.41 | Tested for the inhibition of [3H]pCCK-8 to Cholecystokinin type B receptor in gu... | - |
| Cholecystokinin receptor type A | Ki | = | 1000.0 | nM | 6.0 | Tested for the inhibition of [3H]pCCK-8 binding to Cholecystokinin type A recept... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(00)80678-2 | Gastrin/cholecystokinin type B receptor | 1 |
| - | 10.1016/S0960-894X(00)80678-2 | Cholecystokinin receptor type A | 1 |
Data from ChEMBL 36 via Core Engine