Compound Detail
CHEMBL108130
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COc1ccc(N(C(=O)CN2C(=O)C(NC(=O)Nc3ccccc3)C(=O)N(c3ccccc3)c3ccccc32)C(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL108130 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GAUFCDPHSYEFLM-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
591.7
MW (Da)
5.34
ALogP
5
HBA
2
HBD
111.3
PSA (Ų)
0.27
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholecystokinin receptor type A CHEMBL2871 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL298 | IC50 | 7.3 | 7.3 | 50.1 | 1 |
| Cholecystokinin receptor type A CHEMBL1901 | IC50 | 7.1 | 7.1 | 79.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | IC50 | = | 50.12 | nM | 7.3 | Concentration required to displace [125I]Bolton-Hunter CCK-8 from human Cholecys... | 8558528 |
| Cholecystokinin receptor type A | IC50 | = | 50.0 | nM | 7.3 | Displacement of 125I]-D-Tyr-Gly-[(Nle28,31)CCK-26-33] from rat cell membrane Cho... | 9873689 |
| Cholecystokinin receptor type A | IC50 | = | 79.43 | nM | 7.1 | Concentration required to displace [125I]Bolton-Hunter CCK-8 from human Cholecys... | 8558528 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8558528 | 10.1021/jm950626d | Cavia porcellus | 5 |
| 8558528 | 10.1021/jm950626d | Rattus norvegicus | 2 |
| 8558528 | 10.1021/jm950626d | Cholecystokinin receptor type A | 1 |
| 8558528 | 10.1021/jm950626d | Gastrin/cholecystokinin type B receptor | 1 |
| 8558528 | 10.1021/jm950626d | Cholecystokinin receptor | 1 |
| 9873689 | 10.1016/s0960-894x(98)00548-4 | Cholecystokinin receptor type A | 1 |
| 9873689 | 10.1016/s0960-894x(98)00548-4 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine