Compound Detail
CHEMBL387948
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O=C(O)Cc1cccc(NC(=O)CN2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C3CCCC3)C2=O)c1
Basic Information
| ChEMBL ID | CHEMBL387948 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HJHOQAZDCWIAIH-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
544.6
MW (Da)
5.24
ALogP
5
HBA
2
HBD
119.4
PSA (Ų)
0.45
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.55
Kd 1 meas. best 9.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL298 | Ki | 9.55 | 9.55 | 0.3 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL3508 | Kd | 9.13 | 9.13 | 0.7 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL5595 | Ki | 8.2 | 8.2 | 6.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | Ki | = | 0.2818 | nM | 9.55 | Displacement of [3H]BH-CCK-8S from human recombinant CCK2 receptor expressed in ... | 17536796 |
| Gastrin/cholecystokinin type B receptor | Kd | = | 0.7413 | nM | 9.13 | Antagonist activity at CCK2 receptor in perfused rat stomach assessed as inhibit... | 17536796 |
| Gastrin/cholecystokinin type B receptor | Ki | = | 6.31 | nM | 8.2 | Displacement of [125I]BH-CCK8-8S from CCK2 receptor in canine gastric mucosa | 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