Compound Detail
CHEMBL417521
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CCOC(=O)CN1C(=O)C(NC(=O)Nc2ccc(Cl)cc2)N=C(c2ccccc2F)c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL417521 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LEAKDRUEDMNHQD-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
508.9
MW (Da)
4.37
ALogP
5
HBA
2
HBD
100.1
PSA (Ų)
0.48
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL298 | IC50 | 8.92 | 8.7433 | 1.2 | 3 |
| Cholecystokinin receptor type A CHEMBL2871 | IC50 | 6.66 | 6.66 | 220.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | IC50 | = | 1.2 | nM | 8.92 | Displacement of [125 I] CCK-8 from Cholecystokinin type B receptor of guinea pig... | 2909725 |
| Gastrin/cholecystokinin type B receptor | IC50 | = | 1.2 | nM | 8.92 | Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor | 8277510 |
| Gastrin/cholecystokinin type B receptor | IC50 | = | 4.1 | nM | 8.39 | Displacement of 125 I-gastrin from gastrin receptor of guinea pig gastric glands | 2909725 |
| Cholecystokinin receptor type A | IC50 | = | 220.0 | nM | 6.66 | Displacement of [125 I] CCK-8 from Cholecystokinin type A receptor of rat pancre... | 2909725 |
| Cholecystokinin receptor type A | IC50 | = | 220.0 | nM | 6.66 | Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat p... | 8277510 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8277510 | 10.1021/jm00078a018 | Mus musculus | 3 |
| 2909725 | 10.1021/jm00121a004 | Gastrin/cholecystokinin type B receptor | 2 |
| 2909725 | 10.1021/jm00121a004 | Cholecystokinin receptor type A | 1 |
| 8277510 | 10.1021/jm00078a018 | Gastrin/cholecystokinin type B receptor | 1 |
| 8277510 | 10.1021/jm00078a018 | Cholecystokinin receptor type A | 1 |
| 8277510 | 10.1021/jm00078a018 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine