Compound Detail
CHEMBL419237
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O=C(O)C[C@@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@H](NC(=O)OCc3ccccc3)C(=O)N21
Basic Information
| ChEMBL ID | CHEMBL419237 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PCHYMTHJLQQDLT-NKKHJSFDSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
580.6
MW (Da)
3.86
ALogP
5
HBA
4
HBD
140.8
PSA (Ų)
0.24
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholecystokinin receptor type A CHEMBL2871 | IC50 | 8.13 | 8.13 | 7.4 | 2 |
| Gastrin/cholecystokinin type B receptor CHEMBL2854 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL3508 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholecystokinin receptor type A | IC50 | = | 7.4 | nM | 8.13 | Inhibition of [3H]propionyl-CCK-8 binding to rat pancreas cholecystokinin-A (CCK... | 9990454 |
| Cholecystokinin receptor type A | IC50 | = | 7.4 | nM | 8.13 | In vitro inhibition of [3H]propionyl-CCK-8 binding to rat pancreatic membranes a... | 11020292 |
| Gastrin/cholecystokinin type B receptor | IC50 | = | 2700.0 | nM | 5.57 | Inhibition of [3H]propionyl-CCK-8 binding to mouse cerebral cortex membrane chol... | 9990454 |
| Gastrin/cholecystokinin type B receptor | IC50 | = | 2700.0 | nM | 5.57 | In vitro inhibition of [3H]propionyl-CCK-8 binding to rat cerebral cortex membra... | 11020292 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9990454 | 10.1016/s0960-894x(98)00677-5 | Cholecystokinin receptor type A | 1 |
| 9990454 | 10.1016/s0960-894x(98)00677-5 | Gastrin/cholecystokinin type B receptor | 1 |
| 9990454 | 10.1016/s0960-894x(98)00677-5 | Cholecystokinin receptor | 1 |
| 11020292 | 10.1021/jm000959x | Cholecystokinin receptor type A | 1 |
| 11020292 | 10.1021/jm000959x | Gastrin/cholecystokinin type B receptor | 1 |
Data from ChEMBL 36 via Core Engine