Compound Detail
CHEMBL313813
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CCN(CC)C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C)c2)N=C(c2ccccn2)c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL313813 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JMPBEXMAAHRJQV-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
498.6
MW (Da)
3.59
ALogP
5
HBA
2
HBD
107.0
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL298 | IC50 | 9.25 | 9.25 | 0.6 | 2 |
| Cholecystokinin receptor type A CHEMBL2871 | IC50 | 6.36 | 6.36 | 435.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | IC50 | = | 0.56 | nM | 9.25 | Inhibition of ligand binding to Cholecystokinin type B receptor from guinea pig ... | 9258356 |
| Gastrin/cholecystokinin type B receptor | IC50 | = | 0.56 | nM | 9.25 | Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor | 8277510 |
| Cholecystokinin receptor type A | IC50 | = | 435.0 | nM | 6.36 | Inhibition of ligand binding to Cholecystokinin type A receptor from rat pancrea... | 9258356 |
| Cholecystokinin receptor type A | IC50 | = | 435.0 | nM | 6.36 | Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat p... | 8277510 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8277510 | 10.1021/jm00078a018 | Rattus norvegicus | 2 |
| 9258356 | 10.1021/jm9608523 | Gastrin/cholecystokinin type B receptor | 1 |
| 9258356 | 10.1021/jm9608523 | Cholecystokinin receptor type A | 1 |
| 8277510 | 10.1021/jm00078a018 | Gastrin/cholecystokinin type B receptor | 1 |
| 8277510 | 10.1021/jm00078a018 | Cholecystokinin receptor type A | 1 |
| 8277510 | 10.1021/jm00078a018 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine