Compound Detail
CHEMBL2112236
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CN1C(=O)C[C@@H]2[C@@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)CCCN2C1=O
Basic Information
| ChEMBL ID | CHEMBL2112236 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SEDFKHONUTUQAC-SLFFLAALSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
483.6
MW (Da)
2.54
ALogP
5
HBA
3
HBD
123.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholecystokinin receptor type A CHEMBL2871 | IC50 | 5.04 | 5.04 | 9162.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholecystokinin receptor type A | IC50 | = | 9162.0 | nM | 5.04 | Inhibition of [3H]pCCK-8 specific binding to cholecystokinin type A receptor in ... | 11405658 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11405658 | 10.1021/jm010813d | Cholecystokinin receptor type A | 1 |
| 11405658 | 10.1021/jm010813d | Gastrin/cholecystokinin type B receptor | 1 |
Data from ChEMBL 36 via Core Engine