Compound Detail
CHEMBL113699
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COC(=O)[C@@]1(Cc2ccccc2)C[C@@H]2[C@@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)CCCN2C1=O
Basic Information
| ChEMBL ID | CHEMBL113699 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XGDVWXRVEMQJJH-IULAASEQSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
588.7
MW (Da)
3.89
ALogP
6
HBA
3
HBD
129.8
PSA (Ų)
0.27
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.63
Ki 1 meas. best 5.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholecystokinin receptor type A CHEMBL2871 | Ki | 5.99 | 5.99 | 1030.0 | 1 |
| Cholecystokinin receptor type A CHEMBL2871 | IC50 | 5.63 | 5.63 | 2350.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholecystokinin receptor type A | Ki | = | 1030.0 | nM | 5.99 | Inhibition of [3H]pCCK-8 specific binding to Cholecystokinin type A receptor of ... | 9341915 |
| Cholecystokinin receptor type A | IC50 | = | 2350.0 | nM | 5.63 | Binding of [3H]propionyl-CCK-8 to Cholecystokinin type A receptor from rat pancr... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(96)00160-6 | Cholecystokinin receptor type A | 1 |
| - | 10.1016/0960-894X(96)00160-6 | Gastrin/cholecystokinin type B receptor | 1 |
| 9341915 | 10.1021/jm9703247 | Cholecystokinin receptor type A | 1 |
| 9341915 | 10.1021/jm9703247 | Gastrin/cholecystokinin type B receptor | 1 |
| 9341915 | 10.1021/jm9703247 | Cholecystokinin receptor | 1 |
Data from ChEMBL 36 via Core Engine