Compound Detail
CHEMBL227333
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O=C(O)CSc1cccc(NC(=O)CN2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C3CCCC3)C2=O)c1
Basic Information
| ChEMBL ID | CHEMBL227333 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YKVYNYOOVAWIKJ-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
576.7
MW (Da)
5.79
ALogP
6
HBA
2
HBD
119.4
PSA (Ų)
0.35
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.48
Kd 1 meas. best 8.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL298 | Ki | 9.48 | 9.48 | 0.3 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL3508 | Kd | 8.83 | 8.83 | 1.5 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL5595 | Ki | 8.32 | 8.32 | 4.8 | 1 |
| Cholecystokinin receptor type A CHEMBL1901 | Ki | 5.68 | 5.68 | 2089.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | Ki | = | 0.3311 | nM | 9.48 | Displacement of [3H]BH-CCK-8S from human recombinant CCK2 receptor expressed in ... | 17536796 |
| Gastrin/cholecystokinin type B receptor | Kd | = | 1.479 | nM | 8.83 | Antagonist activity at CCK2 receptor in perfused rat stomach assessed as inhibit... | 17536796 |
| Gastrin/cholecystokinin type B receptor | Ki | = | 4.786 | nM | 8.32 | Displacement of [125I]BH-CCK8-8S from CCK2 receptor in canine gastric mucosa | 17536796 |
| Cholecystokinin receptor type A | Ki | = | 2089.3 | nM | 5.68 | 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