Compound Detail
CHEMBL452991
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CNC(=O)COCC(=O)NCCCCNC(=O)COCC(=O)N[C@H]1CC[C@@]2(O)[C@H]3Cc4cc(O)cc5c4[C@@]2(CCN3C)[C@H]1O5
Basic Information
| ChEMBL ID | CHEMBL452991 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LXFPQYIZOTVJFQ-YICZSILRSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
617.7
MW (Da)
-1.55
ALogP
10
HBA
6
HBD
187.8
PSA (Ų)
0.13
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 10.53
EC50 1 meas. best 6.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 10.53 | 10.53 | 0.0 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL298 | Ki | 10.39 | 10.39 | 0.0 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL298 | EC50 | 6.24 | 6.24 | 572.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.0298 | nM | 10.53 | Displacement of [3H]DAMGO from mu opioid receptor expressed in CHO cells | 19113864 |
| Gastrin/cholecystokinin type B receptor | Ki | = | 0.0407 | nM | 10.39 | Displacement of [3H]DAMGO from CCK2R-MOPR coexpressed in CHO cells | 19113864 |
| Gastrin/cholecystokinin type B receptor | EC50 | = | 572.0 | nM | 6.24 | Activity at CCK2R-MOPR coexpressed in CHO cells co-transfected with delta-6-Galp... | 19113864 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19113864 | 10.1021/jm800174p | Gastrin/cholecystokinin type B receptor | 3 |
| 19113864 | 10.1021/jm800174p | Mu-type opioid receptor | 2 |
| 19113864 | 10.1021/jm800174p | Mus musculus | 2 |
Data from ChEMBL 36 via Core Engine