Compound Detail
CHEMBL3142912
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CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1cccc([N+](=O)[O-])c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL3142912 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SZOFWXBIAXWSAL-CUPIEXAXSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
857.9
MW (Da)
3.16
ALogP
10
HBA
9
HBD
306.1
PSA (Ų)
0.03
QED
2
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholecystokinin receptor type A CHEMBL3501 | IC50 | 8.24 | 8.24 | 5.8 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL298 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholecystokinin receptor type A | IC50 | = | 5.8 | nM | 8.24 | Displacement of [125I]- BH-CCK-8 from Cholecystokinin type A receptor of guinea ... | 9089338 |
| Gastrin/cholecystokinin type B receptor | IC50 | = | 1200.0 | nM | 5.92 | Displacement of [125I]- BH-CCK-8 from Cholecystokinin type B receptor of guinea ... | 9089338 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9089338 | 10.1021/jm960509y | Cholecystokinin receptor type A | 1 |
| 9089338 | 10.1021/jm960509y | Gastrin/cholecystokinin type B receptor | 1 |
| 9089338 | 10.1021/jm960509y | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine