Compound Detail
CHEMBL389711
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CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2ccc3ccn(CC(=O)O)c3c2)N=C(C2CCCCC2)c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL389711 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NMRHHKUTBQFJAA-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
571.7
MW (Da)
5.51
ALogP
6
HBA
2
HBD
124.3
PSA (Ų)
0.37
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.53
Kd 1 meas. best 9.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL298 | Ki | 9.53 | 9.53 | 0.3 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL3508 | Kd | 9.07 | 9.07 | 0.9 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL5595 | Ki | 8.62 | 8.62 | 2.4 | 1 |
| Cholecystokinin receptor type A CHEMBL1901 | Ki | 6.26 | 6.26 | 549.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | Ki | = | 0.2951 | nM | 9.53 | Displacement of [3H]BH-CCK-8S from human recombinant CCK2 receptor expressed in ... | 17536796 |
| Gastrin/cholecystokinin type B receptor | Kd | = | 0.8511 | nM | 9.07 | Antagonist activity at CCK2 receptor in perfused rat stomach assessed as inhibit... | 17536796 |
| Gastrin/cholecystokinin type B receptor | Ki | = | 2.399 | nM | 8.62 | Displacement of [125I]BH-CCK8-8S from CCK2 receptor in canine gastric mucosa | 17536796 |
| Cholecystokinin receptor type A | Ki | = | 549.54 | nM | 6.26 | Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in C... | 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