Compound Detail
CHEMBL50216
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COc1cccc(NC(=O)NC2N=C(c3ccccc3F)c3cccc(C)c3N(CC(=O)N3CC4CCC(CC4)C3)C2=O)c1
Basic Information
| ChEMBL ID | CHEMBL50216 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WYPZADNCYPCBEP-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
597.7
MW (Da)
5.12
ALogP
5
HBA
2
HBD
103.3
PSA (Ų)
0.41
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL298 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Cholecystokinin receptor type A CHEMBL2871 | IC50 | 8.14 | 8.14 | 7.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | IC50 | = | 1.0 | nM | 9.0 | Inhibition of [125I]Cholecystokinin-8 binding to Cholecystokinin type B receptor... | - |
| Cholecystokinin receptor type A | IC50 | = | 7.3 | nM | 8.14 | Inhibition of [125I]Cholecystokinin-8 (125I-CCK-8) binding to Cholecystokinin ty... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(96)00609-9 | Gastrin/cholecystokinin type B receptor | 1 |
| - | 10.1016/S0960-894X(96)00609-9 | Cholecystokinin receptor type A | 1 |
| - | 10.1016/S0960-894X(96)00609-9 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine