Compound Detail
CHEMBL226622
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O=C(CN1N=C(C2CCCCC2)c2ccccc2N(CC(=O)C2CCCCC2)C1=O)Nc1cccc(C(=O)O)c1
Basic Information
| ChEMBL ID | CHEMBL226622 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VDUORUDYIONOJC-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
544.6
MW (Da)
5.70
ALogP
5
HBA
2
HBD
119.4
PSA (Ų)
0.44
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL298 | Ki | 9.1 | 9.1 | 0.8 | 1 |
| Cholecystokinin receptor type A CHEMBL1901 | Ki | 5.1 | 5.1 | 7943.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | Ki | = | 0.7943 | nM | 9.1 | Displacement of [3H]BH-CCK-8S from human recombinant CCK2 receptor expressed in ... | 17536796 |
| Cholecystokinin receptor type A | Ki | = | 7943.28 | nM | 5.1 | 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 | 1 |
| 17536796 | 10.1021/jm070139l | Cholecystokinin receptor type A | 1 |
Data from ChEMBL 36 via Core Engine