Compound Detail
CHEMBL95115
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CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NCCc1cccc2ccccc12
Basic Information
| ChEMBL ID | CHEMBL95115 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SLBLGMBJPJLBTA-JYQBMIDVSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
549.7
MW (Da)
6.53
ALogP
3
HBA
3
HBD
83.2
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL298 | Ki | 7.05 | 7.05 | 89.0 | 1 |
| Cholecystokinin receptor type A CHEMBL3501 | Ki | 5.63 | 5.63 | 2367.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | Ki | = | 89.0 | nM | 7.05 | Tested for inhibition of [3H]pCCK-8 specific binding to cholecystokinin type B r... | 8411002 |
| Cholecystokinin receptor type A | Ki | = | 2367.0 | nM | 5.63 | 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