Compound Detail
CHEMBL276837
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O=C(N[C@H]1C[C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)O)N2C1=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL276837 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FORCEXNNBSDSEI-NFGXINMFSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
566.6
MW (Da)
3.47
ALogP
5
HBA
4
HBD
140.8
PSA (Ų)
0.26
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholecystokinin receptor type A CHEMBL2871 | IC50 | 8.33 | 8.33 | 4.7 | 3 |
| Rattus norvegicus CHEMBL376 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholecystokinin receptor type A | IC50 | = | 4.7 | nM | 8.33 | In vitro inhibition of [3H]propionyl-CCK-8 binding to rat pancreatic membranes a... | 11020292 |
| Cholecystokinin receptor type A | IC50 | = | 4.7 | nM | 8.33 | Inhibition of [3H]propionyl-CCK-8 specific binding to rat pancreatic Cholecystok... | 11755332 |
| Cholecystokinin receptor type A | IC50 | = | 4.7 | nM | 8.33 | Displacement of [3H]propionylCCK8 from rat pancreatic CCK1 | 16302807 |
| Rattus norvegicus | IC50 | = | 6.0 | nM | 8.22 | Inhibition of CCK-8-stimulated amylase release from pancreatic acinar cells | 11020292 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11020292 | 10.1021/jm000959x | Cholecystokinin receptor type A | 1 |
| 11020292 | 10.1021/jm000959x | Gastrin/cholecystokinin type B receptor | 1 |
| 11020292 | 10.1021/jm000959x | Rattus norvegicus | 1 |
| 11755332 | 10.1016/s0960-894x(01)00630-8 | Cholecystokinin receptor type A | 1 |
| 11755332 | 10.1016/s0960-894x(01)00630-8 | Gastrin/cholecystokinin type B receptor | 1 |
| 16302807 | 10.1021/jm050689o | Cholecystokinin receptor type A | 1 |
| 16302807 | 10.1021/jm050689o | Gastrin/cholecystokinin type B receptor | 1 |
Data from ChEMBL 36 via Core Engine