Compound Detail
CHEMBL433647
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CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCNC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL433647 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VEVCEQJKWKPPMJ-ZZTWKDBPSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
953.1
MW (Da)
0.63
ALogP
11
HBA
11
HBD
345.4
PSA (Ų)
0.03
QED
3
Ro5 Violations
26
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL2720 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
| Cholecystokinin receptor type A CHEMBL2871 | IC50 | 8.31 | 8.31 | 4.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | IC50 | = | 1.8 | nM | 8.74 | Inhibition of [3H]propionyl-CCK-8 binding to Cholecystokinin type B receptor in ... | 1433191 |
| Cholecystokinin receptor type A | IC50 | = | 4.9 | nM | 8.31 | The compound was tested in vitro for inhibition of specific [3H]propionyl-CCK-8 ... | 1433191 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1433191 | 10.1021/jm00099a005 | Rattus norvegicus | 5 |
| 1433191 | 10.1021/jm00099a005 | Cholecystokinin receptor type A | 2 |
| 1433191 | 10.1021/jm00099a005 | Gastrin/cholecystokinin type B receptor | 1 |
Data from ChEMBL 36 via Core Engine