Compound Detail
CHEMBL3144538
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CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)/C=C\c1ccccc1O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL3144538 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XHMJEVYIUSBWQP-TVHBRSDUSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
840.0
MW (Da)
2.97
ALogP
9
HBA
9
HBD
271.1
PSA (Ų)
0.04
QED
2
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.96
EC50 1 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholecystokinin receptor type A CHEMBL3501 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL298 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| Cavia porcellus CHEMBL369 | EC50 | 6.68 | 6.68 | 210.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholecystokinin receptor type A | IC50 | = | 110.0 | nM | 6.96 | Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas. | 1375964 |
| Cavia porcellus | EC50 | = | 210.0 | nM | 6.68 | Stimulation of amylase release in guinea pig pancreas | 1375964 |
| Gastrin/cholecystokinin type B receptor | IC50 | = | 210.0 | nM | 6.68 | Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig cortex | 1375964 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1375964 | 10.1021/jm00089a010 | Cavia porcellus | 2 |
| 1375964 | 10.1021/jm00089a010 | Cholecystokinin receptor type A | 1 |
| 1375964 | 10.1021/jm00089a010 | Gastrin/cholecystokinin type B receptor | 1 |
Data from ChEMBL 36 via Core Engine