Compound Detail
CHEMBL1766035
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c1c2c(cc3sc(NN4CCNCC4)nc13)C[C@@H]1[C@@H]3CCCC[C@]23CCN1CC1CC1
Basic Information
| ChEMBL ID | CHEMBL1766035 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MKELRIOLGAXSOQ-UWUFEASWSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
437.7
MW (Da)
4.00
ALogP
6
HBA
2
HBD
43.4
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 6.96 | 6.96 | 110.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 5.57 | 5.57 | 2700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 110.0 | nM | 6.96 | Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cel... | 21351746 |
| Mu-type opioid receptor | Ki | = | 2700.0 | nM | 5.57 | Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells a... | 21351746 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21351746 | 10.1021/jm101542c | Unchecked | 2 |
| 21351746 | 10.1021/jm101542c | Kappa-type opioid receptor | 1 |
| 21351746 | 10.1021/jm101542c | Delta-type opioid receptor | 1 |
| 21351746 | 10.1021/jm101542c | Mu-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine