Compound Detail
CHEMBL345512
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C[C@](Cc1c[nH]c2ccccc12)(NC(=O)C1C2CC3CC(C2)CC1C3)C(=O)NC[C@H](NC(=O)/C=C/C(=O)O)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL345512 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQWHVDPOBWAWMI-MYJPUEAFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
596.7
MW (Da)
4.27
ALogP
4
HBA
5
HBD
140.4
PSA (Ų)
0.21
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL2854 | IC50 | 9.15 | 9.15 | 0.7 | 1 |
| Cholecystokinin receptor type A CHEMBL2871 | IC50 | 6.1 | 6.1 | 790.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | IC50 | = | 0.7 | nM | 9.15 | Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin ty... | 7684452 |
| Cholecystokinin receptor type A | IC50 | = | 790.0 | nM | 6.1 | 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 |
Data from ChEMBL 36 via Core Engine