Compound Detail
CHEMBL3143025
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CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL3143025 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BEWRSNPNTWYECL-CUPIEXAXSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
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
EC50 2 meas. best 7.41
IC50 2 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL298 | IC50 | 7.51 | 7.51 | 31.0 | 1 |
| Cavia porcellus CHEMBL369 | EC50 | 7.41 | 7.41 | 39.0 | 1 |
| Cholecystokinin receptor type A CHEMBL3501 | IC50 | 7.39 | 7.39 | 41.0 | 1 |
| NCI-H345 CHEMBL614195 | EC50 | 7.33 | 7.33 | 47.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | IC50 | = | 31.0 | nM | 7.51 | Displacement of [125I]- BH-CCK-8 from Cholecystokinin type B receptor of guinea ... | 9089338 |
| Cavia porcellus | EC50 | = | 39.0 | nM | 7.41 | Concentration that stimulated amylase release in guinea pig pancreatic acini rel... | 9089338 |
| Cholecystokinin receptor type A | IC50 | = | 41.0 | nM | 7.39 | Displacement of [125I]- BH-CCK-8 from Cholecystokinin type A receptor of guinea ... | 9089338 |
| NCI-H345 | EC50 | = | 47.0 | nM | 7.33 | Concentration that produced 50% of the maximal response in intracellular calcium... | 9089338 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9089338 | 10.1021/jm960509y | NCI-H345 | 2 |
| 9089338 | 10.1021/jm960509y | Cavia porcellus | 2 |
| 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