Compound Detail
CHEMBL95461
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O=C(O)CN(CCc1ccccc1)C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2
Basic Information
| ChEMBL ID | CHEMBL95461 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WFRCVVPACDUWGD-BUDLEJPASA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
543.7
MW (Da)
4.79
ALogP
4
HBA
3
HBD
111.7
PSA (Ų)
0.34
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL298 | Ki | 6.65 | 6.65 | 224.0 | 1 |
| Cholecystokinin receptor type A CHEMBL3501 | Ki | 5.55 | 5.55 | 2842.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | Ki | = | 224.0 | nM | 6.65 | Tested for inhibition of [3H]pCCK-8 specific binding to cholecystokinin type B r... | 8411002 |
| Cholecystokinin receptor type A | Ki | = | 2842.0 | nM | 5.55 | 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 | 1 |
| 8411002 | 10.1021/jm00072a005 | Cholecystokinin receptor type A | 1 |
Data from ChEMBL 36 via Core Engine