Compound Detail
CHEMBL152682
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C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1CCCCC1Cl)C(=O)N[C@H](CO)Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL152682 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KXSOQMHDLFEJHM-MQOBTFNZSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
512.0
MW (Da)
4.47
ALogP
4
HBA
4
HBD
103.5
PSA (Ų)
0.32
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL2854 | IC50 | 8.16 | 7.61 | 7.0 | 3 |
| Cholecystokinin receptor type A CHEMBL2871 | IC50 | 7.18 | 6.8967 | 66.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | IC50 | = | 6.95 | nM | 8.16 | Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin ty... | 7684452 |
| Gastrin/cholecystokinin type B receptor | IC50 | = | 15.0 | nM | 7.82 | Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin ty... | 7684452 |
| Cholecystokinin receptor type A | IC50 | = | 66.0 | nM | 7.18 | Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin ty... | 7684452 |
| Cholecystokinin receptor type A | IC50 | = | 118.0 | nM | 6.93 | Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin ty... | 7684452 |
| Gastrin/cholecystokinin type B receptor | IC50 | = | 140.0 | nM | 6.85 | Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin ty... | 7684452 |
| Cholecystokinin receptor type A | IC50 | = | 265.0 | 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 | 3 |
| 7684452 | 10.1021/jm00057a005 | Gastrin/cholecystokinin type B receptor | 3 |
| 7684452 | 10.1021/jm00057a005 | Unchecked | 3 |
Data from ChEMBL 36 via Core Engine