Compound Detail
CHEMBL505225
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O=C(O)c1cc(N2CCN(C(=O)c3cn(-c4ccc5c(c4)OCCO5)c(-c4ccc(F)cc4)n3)CC2)cc2ccccc12
Basic Information
| ChEMBL ID | CHEMBL505225 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MVJXOVUJJUHESX-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
578.6
MW (Da)
5.26
ALogP
7
HBA
1
HBD
97.1
PSA (Ų)
0.30
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 10.03
IC50 1 meas. best 10.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholecystokinin receptor type A CHEMBL1901 | IC50 | 10.52 | 10.52 | 0.0 | 1 |
| Cholecystokinin receptor type A CHEMBL1901 | EC50 | 10.03 | 10.03 | 0.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholecystokinin receptor type A | IC50 | = | 0.03 | nM | 10.52 | Inhibition of human CCK1 receptor | 18614364 |
| Cholecystokinin receptor type A | EC50 | = | 0.093 | nM | 10.03 | Agonist activity against human CCK1 receptor | 18614364 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18614364 | 10.1016/j.bmcl.2008.06.057 | Gastrin/cholecystokinin type B receptor | 4 |
| 18614364 | 10.1016/j.bmcl.2008.06.057 | Cholecystokinin receptor type A | 3 |
Data from ChEMBL 36 via Core Engine