Compound Detail
CHEMBL314846
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CCN(CC)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C)c2)N=C(c2cccc[n+]2C)c2ccccc21.[I-]
Basic Information
| ChEMBL ID | CHEMBL314846 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BKTVLOZOMSMHRD-YCBFMBTMSA-N |
| Parent Compound | CHEMBL1183721 |
| Active Moiety | CHEMBL1183721 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
513.6
MW (Da)
3.02
ALogP
4
HBA
2
HBD
98.0
PSA (Ų)
0.48
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL298 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| Cholecystokinin receptor type A CHEMBL2871 | IC50 | 5.76 | 5.76 | 1750.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | IC50 | = | 18.0 | nM | 7.75 | Inhibition of ligand binding to Cholecystokinin type B receptor from guinea pig ... | 9258356 |
| Cholecystokinin receptor type A | IC50 | = | 1750.0 | nM | 5.76 | Inhibition of ligand binding to Cholecystokinin type A receptor from rat pancrea... | 9258356 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9258356 | 10.1021/jm9608523 | Gastrin/cholecystokinin type B receptor | 1 |
| 9258356 | 10.1021/jm9608523 | Cholecystokinin receptor type A | 1 |
Data from ChEMBL 36 via Core Engine