Compound Detail
CHEMBL442943
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CN1C(=O)[C@H](NC(=O)Nc2cccc(OCCNC(=O)COCC(=O)N[C@H]3CC[C@@]4(O)[C@H]5Cc6cc(O)cc7c6[C@@]4(CCN5C)[C@H]3O7)c2)N=C(c2ccccc2)c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL442943 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KWQBJVBPMDEZRS-ASKKFDEYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
843.9
MW (Da)
2.83
ALogP
11
HBA
6
HBD
203.4
PSA (Ų)
0.12
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL298 | Ki | 7.85 | 7.06 | 14.2 | 3 |
| Mu-type opioid receptor CHEMBL233 | Ki | 7.62 | 7.62 | 24.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | Ki | = | 14.2 | nM | 7.85 | Displacement of [3H]DAMGO from CCK2R-MOPR coexpressed in CHO cells | 19113864 |
| Mu-type opioid receptor | Ki | = | 24.1 | nM | 7.62 | Displacement of [3H]DAMGO from mu opioid receptor expressed in CHO cells | 19113864 |
| Gastrin/cholecystokinin type B receptor | Ki | = | 210.0 | nM | 6.68 | Displacement of [125I]CCK-26-33 from CCK2R-MOPR coexpressed in CHO cells | 19113864 |
| Gastrin/cholecystokinin type B receptor | Ki | = | 223.0 | nM | 6.65 | Displacement of [125I]CCK-26-33 from CCK2 receptor expressed in CHO cells | 19113864 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19113864 | 10.1021/jm800174p | Gastrin/cholecystokinin type B receptor | 6 |
| 19113864 | 10.1021/jm800174p | Mu-type opioid receptor | 2 |
| 19113864 | 10.1021/jm800174p | Mus musculus | 2 |
Data from ChEMBL 36 via Core Engine