Compound Detail
CHEMBL329088
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COc1ccc(CCNC(=O)C(C)(Cc2c[nH]c3ccccc23)NC(=O)OC2[C@H]3C[C@@H]4C[C@@H](C[C@H]2C4)C3)cc1
Basic Information
| ChEMBL ID | CHEMBL329088 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BJABGWNNTUGRHH-LRXLXLKKSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
529.7
MW (Da)
5.39
ALogP
4
HBA
3
HBD
92.5
PSA (Ų)
0.35
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL298 | Ki | 6.94 | 6.94 | 115.0 | 1 |
| Cholecystokinin receptor type A CHEMBL3501 | Ki | 5.51 | 5.51 | 3121.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | Ki | = | 115.0 | nM | 6.94 | Tested for inhibition of [3H]pCCK-8 specific binding to cholecystokinin type B r... | 8411002 |
| Cholecystokinin receptor type A | Ki | = | 3121.0 | nM | 5.51 | 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