Compound Detail
CHEMBL318852
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CC(Cc1c[nH]c2ccccc12)(C(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N(CCc1ccc(Cl)cc1Cl)CC(=O)O
Basic Information
| ChEMBL ID | CHEMBL318852 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UIISAWYHPZCXHX-VKXCFGGISA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
611.6
MW (Da)
6.55
ALogP
4
HBA
2
HBD
99.7
PSA (Ų)
0.20
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL298 | Ki | 7.91 | 7.91 | 12.3 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL2854 | Ki | 7.85 | 7.85 | 14.0 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL3508 | Ki | 7.55 | 7.55 | 28.0 | 1 |
| Cholecystokinin receptor type A CHEMBL2871 | Ki | 5.91 | 5.91 | 1224.0 | 1 |
| Cholecystokinin receptor type A CHEMBL3501 | Ki | 5.52 | 5.52 | 3045.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | Ki | = | 12.3 | nM | 7.91 | Tested for inhibition of [3H]pCCK-8 specific binding to cholecystokinin type B r... | 8411002 |
| Gastrin/cholecystokinin type B receptor | Ki | = | 14.0 | nM | 7.85 | Tested for binding affinity towards cholecystokinin type B receptor in mouse bra... | 8411002 |
| Gastrin/cholecystokinin type B receptor | Ki | = | 28.0 | nM | 7.55 | Tested for binding affinity towards cholecystokinin type B receptor in rat pancr... | 8411002 |
| Cholecystokinin receptor type A | Ki | = | 1224.0 | nM | 5.91 | Tested for binding affinity towards cholecystokinin type A receptor in rat pancr... | 8411002 |
| Cholecystokinin receptor type A | Ki | = | 3045.0 | nM | 5.52 | Tested for inhibition of [3H]-pCCK-8 specific binding to cholecystokinin type A ... | 8411002 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8411002 | 10.1021/jm00072a005 | Gastrin/cholecystokinin type B receptor | 3 |
| 8411002 | 10.1021/jm00072a005 | Cholecystokinin receptor type A | 2 |
Data from ChEMBL 36 via Core Engine