Compound Detail
CHEMBL333299
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C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL333299 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | ITWCWYORZHLISK-MGKKLRQFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
636.7
MW (Da)
1.28
ALogP
7
HBA
7
HBD
221.8
PSA (Ų)
0.14
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL298 | IC50 | 5.42 | 5.42 | 3840.0 | 1 |
| Cholecystokinin receptor type A CHEMBL3501 | IC50 | 4.99 | 4.99 | 10300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | IC50 | = | 3840.0 | nM | 5.42 | Compound was tested for its inhibitory activity in cortical cholecystokinin type... | 1992147 |
| Cholecystokinin receptor type A | IC50 | = | 10300.0 | nM | 4.99 | Compound was tested for its inhibitory activity in pancreatic cholecystokinin ty... | 1992147 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11000005 | 10.1021/jm000937a | Gastrin/cholecystokinin type B receptor | 2 |
| 1992147 | 10.1021/jm00105a068 | Gastrin/cholecystokinin type B receptor | 1 |
| 1992147 | 10.1021/jm00105a068 | Cholecystokinin receptor type A | 1 |
Data from ChEMBL 36 via Core Engine