Compound Detail
CHEMBL503822
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CCOc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL503822 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XLDJSOMVSODMFR-UHFFFAOYSA-N |
| Parent Compound | CHEMBL453083 |
| Active Moiety | CHEMBL453083 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
517.6
MW (Da)
5.76
ALogP
6
HBA
0
HBD
63.5
PSA (Ų)
0.29
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL2854 | EC50 | 8.68 | 8.68 | 2.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | EC50 | = | 2.1 | nM | 8.68 | Agonist activity against mouse CCK1 receptor | 18614364 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18614364 | 10.1016/j.bmcl.2008.06.057 | Gastrin/cholecystokinin type B receptor | 1 |
Data from ChEMBL 36 via Core Engine