Compound Detail
CHEMBL3350230
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CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](CC2N=C(c3ccccc3F)c3ccccc3NC2=O)c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL3350230 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BSXZEHXTYSTKIC-SLMGNQKFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
598.7
MW (Da)
6.44
ALogP
5
HBA
2
HBD
100.1
PSA (Ų)
0.33
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholecystokinin receptor CHEMBL2096986 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholecystokinin receptor | IC50 | = | 21000.0 | nM | 4.68 | Half-maximal inhibition of [125I]-CCK-33 binding to rat pancreas cholecystokinin... | 2885419 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2885419 | 10.1021/jm00390a019 | Cholecystokinin receptor | 1 |
| 2885419 | 10.1021/jm00390a019 | Cholecystokinin receptor type A | 1 |
| 2885419 | 10.1021/jm00390a019 | Gastrin/cholecystokinin type B receptor | 1 |
Data from ChEMBL 36 via Core Engine