Compound Detail
CHEMBL337934
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C[C@](Cc1c[nH]c2ccccc12)(NC(=O)ON1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N1C[C@H](Oc2ccc(F)cc2)C[C@@H]1C(=O)O
Basic Information
| ChEMBL ID | CHEMBL337934 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NMXCOXVKKQQXAZ-KYAQRFMDSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
604.7
MW (Da)
4.65
ALogP
6
HBA
3
HBD
124.2
PSA (Ų)
0.34
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.7
IC50 1 meas. best 7.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL3508 | Ki | 7.7 | 7.7 | 19.9 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL298 | Ki | 7.58 | 7.58 | 26.2 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL3508 | IC50 | 7.26 | 7.26 | 55.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | Ki | = | 19.9 | nM | 7.7 | Compound was tested for binding affinity against rat brain Cholecystokinin type ... | 9397175 |
| Gastrin/cholecystokinin type B receptor | Ki | = | 26.2 | nM | 7.58 | Compound was tested for the affinity against Cholecystokinin type B receptor on ... | 9397175 |
| Gastrin/cholecystokinin type B receptor | IC50 | = | 55.5 | nM | 7.26 | Inhibition of inositol phosphate production induced by Cholecystokinin type B re... | 9397175 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9397175 | 10.1021/jm970439a | Gastrin/cholecystokinin type B receptor | 3 |
| 9397175 | 10.1021/jm970439a | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine