Compound Detail
CHEMBL3142702
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CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC/N=C(\S)Nc1ccccc1Cl)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL3142702 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OKEGIDZDURUXBC-CUPIEXAXSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
863.4
MW (Da)
4.48
ALogP
8
HBA
9
HBD
246.2
PSA (Ų)
0.03
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.0
EC50 1 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cavia porcellus CHEMBL369 | EC50 | 7.7 | 7.7 | 20.0 | 1 |
| Cholecystokinin receptor type A CHEMBL3501 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL298 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cavia porcellus | EC50 | = | 20.0 | nM | 7.7 | The compound was tested for effective concentration for amylase release in guine... | 1716682 |
| Cholecystokinin receptor type A | IC50 | = | 100.0 | nM | 7.0 | Binding affinity for Cholecystokinin type A receptor in guinea pig pancreas by u... | 1716682 |
| Gastrin/cholecystokinin type B receptor | IC50 | = | 2900.0 | nM | 5.54 | Binding affinity for Cholecystokinin type B receptor in guinea pig cortex by usi... | 1716682 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1716682 | 10.1021/jm00113a023 | Cavia porcellus | 2 |
| 1716682 | 10.1021/jm00113a023 | Cholecystokinin receptor type A | 1 |
| 1716682 | 10.1021/jm00113a023 | Gastrin/cholecystokinin type B receptor | 1 |
| 1716682 | 10.1021/jm00113a023 | Cholecystokinin receptor | 1 |
Data from ChEMBL 36 via Core Engine