Compound Detail
CHEMBL227276
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O=C(CN1N=C(C2CCCCC2)c2ccccc2N(CC(=O)C2CCCC2)C1=O)Nc1cccc(-c2noc(=O)[nH]2)c1
Basic Information
| ChEMBL ID | CHEMBL227276 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DGKMBNVRIZTNTK-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
4
PK Parameters
3
Publications
0
Known Names
Molecular Properties
570.6
MW (Da)
4.95
ALogP
7
HBA
2
HBD
141.0
PSA (Ų)
0.39
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.97
Kd 1 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL298 | Ki | 9.97 | 9.97 | 0.1 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL3508 | Kd | 8.74 | 8.74 | 1.8 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL5595 | Ki | 8.35 | 8.35 | 4.5 | 1 |
| Cholecystokinin receptor type A CHEMBL1901 | Ki | 6.33 | 6.33 | 467.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3.333 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 15000.0 | nM | Canis lupus familiaris |
| F | 41.0 | % | Canis lupus familiaris |
| T1/2 | 4.1 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | Ki | = | 0.1072 | nM | 9.97 | Displacement of [3H]BH-CCK-8S from human recombinant CCK2 receptor expressed in ... | 17536796 |
| Gastrin/cholecystokinin type B receptor | Kd | = | 1.82 | nM | 8.74 | Antagonist activity at CCK2 receptor in perfused rat stomach assessed as inhibit... | 17536796 |
| Gastrin/cholecystokinin type B receptor | Ki | = | 4.467 | nM | 8.35 | Displacement of [125I]BH-CCK8-8S from CCK2 receptor in canine gastric mucosa | 17536796 |
| Cholecystokinin receptor type A | Ki | = | 467.74 | nM | 6.33 | 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 | 6 |
| 17536796 | 10.1021/jm070139l | Canis familiaris | 5 |
| 17536796 | 10.1021/jm070139l | Cholecystokinin receptor type A | 1 |
Data from ChEMBL 36 via Core Engine