Compound Detail
CHEMBL171593
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CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[C@@H](CCCCNC(=O)/C=C\c1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL171593 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XGZXVLMYFFNOBC-PKHUNSHJSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
824.9
MW (Da)
3.67
ALogP
9
HBA
8
HBD
259.1
PSA (Ų)
0.03
QED
2
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholecystokinin receptor type A CHEMBL3501 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL298 | IC50 | 6.14 | 6.14 | 730.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholecystokinin receptor type A | IC50 | = | 16.0 | nM | 7.8 | Displacement of [125I]Bolton-Hunter-CCK-8 from guinea pig pancreas Cholecystokin... | - |
| Gastrin/cholecystokinin type B receptor | IC50 | = | 730.0 | nM | 6.14 | Displacement of [125I]Bolton-Hunter-CCK-8 from guinea pig cortex Cholecystokinin... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(00)80680-0 | Gastrin/cholecystokinin type B receptor | 1 |
| - | 10.1016/S0960-894X(00)80680-0 | Cholecystokinin receptor type A | 1 |
| - | 10.1016/S0960-894X(00)80680-0 | Cavia porcellus | 1 |
Data from ChEMBL 36 via Core Engine