Compound Detail
CHEMBL331394
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CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC(N)=O
Basic Information
| ChEMBL ID | CHEMBL331394 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LVKFAVXFXLSRNY-FWEHEUNISA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
677.8
MW (Da)
0.26
ALogP
7
HBA
7
HBD
246.9
PSA (Ų)
0.09
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.69
EC50 1 meas. best 8.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL3508 | EC50 | 8.79 | 8.79 | 1.6 | 1 |
| Cholecystokinin receptor type A CHEMBL3501 | Ki | 8.69 | 8.69 | 2.0 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL298 | Ki | 4.64 | 4.64 | 22800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | EC50 | = | 1.64 | nM | 8.79 | Affinity against Cholecystokinin type B receptor expressed in CHO cells on rat b... | 11020275 |
| Cholecystokinin receptor type A | Ki | = | 2.05 | nM | 8.69 | Affinity against Cholecystokinin type A receptor on guinea pig pancreatic membra... | 11020275 |
| Gastrin/cholecystokinin type B receptor | Ki | = | 22800.0 | nM | 4.64 | Binding affinity against cholecystokinin type B receptor on guinea pig cortex. | 11020275 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11020275 | 10.1021/jm0000416 | Gastrin/cholecystokinin type B receptor | 2 |
| 11020275 | 10.1021/jm0000416 | Cholecystokinin receptor type A | 1 |
Data from ChEMBL 36 via Core Engine