Compound Detail
CHEMBL420320
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C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)CC1C2CC3CC(C2)CC1C3)C(=O)N[C@@H](CC(=O)O)Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL420320 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QCZHEUFYXFXANT-HHHZSKEXSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
555.7
MW (Da)
5.25
ALogP
3
HBA
4
HBD
111.3
PSA (Ų)
0.26
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholecystokinin receptor type A CHEMBL2871 | IC50 | 8.55 | 8.55 | 2.8 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL2854 | IC50 | 6.59 | 6.59 | 259.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholecystokinin receptor type A | IC50 | = | 2.8 | nM | 8.55 | Half maximal inhibition of specific binding of [125I]-Bolton-Hunter CCK-8 to Cho... | 11000005 |
| Gastrin/cholecystokinin type B receptor | IC50 | = | 259.0 | nM | 6.59 | Half maximal inhibition of specific binding of [125I]Bolton-Hunter CCK-8 to Chol... | 11000005 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11000005 | 10.1021/jm000937a | Cholecystokinin receptor type A | 1 |
| 11000005 | 10.1021/jm000937a | Gastrin/cholecystokinin type B receptor | 1 |
| 11000005 | 10.1021/jm000937a | Cholecystokinin receptor | 1 |
Data from ChEMBL 36 via Core Engine