Compound Detail
CHEMBL2111204
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C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N[C@@H](CC(=O)O)Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL2111204 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PGOLWKTUHWHYJS-VFWSZBFSSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
557.7
MW (Da)
5.22
ALogP
4
HBA
4
HBD
120.5
PSA (Ų)
0.27
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholecystokinin receptor type A CHEMBL2871 | IC50 | 8.55 | 8.55 | 2.8 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL2854 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 1150.0 | nM | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholecystokinin receptor type A | IC50 | = | 2.82 | nM | 8.55 | Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin ty... | 7684452 |
| Gastrin/cholecystokinin type B receptor | IC50 | = | 260.0 | nM | 6.58 | Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin ty... | 7684452 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7684452 | 10.1021/jm00057a005 | Cholecystokinin receptor type A | 1 |
| 7684452 | 10.1021/jm00057a005 | Gastrin/cholecystokinin type B receptor | 1 |
| 7684452 | 10.1021/jm00057a005 | Unchecked | 1 |
| 7684452 | 10.1021/jm00057a005 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine