Compound Detail
CHEMBL227254
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CN(c1cccc(NC(=O)CN2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1)c1nn[nH]n1
Basic Information
| ChEMBL ID | CHEMBL227254 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FYQXEGHPESKWGJ-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
571.7
MW (Da)
4.75
ALogP
8
HBA
2
HBD
139.8
PSA (Ų)
0.40
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.71
Kd 1 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL298 | Ki | 8.71 | 8.71 | 1.9 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL5595 | Ki | 8.33 | 8.33 | 4.7 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL3508 | Kd | 7.62 | 7.62 | 24.0 | 1 |
| Cholecystokinin receptor type A CHEMBL1901 | Ki | 5.19 | 5.19 | 6456.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | Ki | = | 1.95 | nM | 8.71 | Displacement of [3H]BH-CCK-8S from human recombinant CCK2 receptor expressed in ... | 17536796 |
| Gastrin/cholecystokinin type B receptor | Ki | = | 4.677 | nM | 8.33 | Displacement of [125I]BH-CCK8-8S from CCK2 receptor in canine gastric mucosa | 17536796 |
| Gastrin/cholecystokinin type B receptor | Kd | = | 23.99 | nM | 7.62 | Antagonist activity at CCK2 receptor in perfused rat stomach assessed as inhibit... | 17536796 |
| Cholecystokinin receptor type A | Ki | = | 6456.54 | nM | 5.19 | Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in P... | 17536796 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17536796 | 10.1021/jm070139l | Gastrin/cholecystokinin type B receptor | 3 |
| 17536796 | 10.1021/jm070139l | Cholecystokinin receptor type A | 1 |
Data from ChEMBL 36 via Core Engine