Compound Detail
CHEMBL610039
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CCCC/N=C(\NCCCC)NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
Basic Information
| ChEMBL ID | CHEMBL610039 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZRUAIILLUMGCGM-XRQFBBPYSA-N |
3
Targets
3
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
611.8
MW (Da)
5.25
ALogP
5
HBA
5
HBD
105.1
PSA (Ų)
0.12
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.32 | 8.32 | 4.8 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 8.17 | 8.17 | 6.7 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 8.1 | 8.1 | 7.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 4.62 | nM | - |
| Ke | 1.05 | nM | - |
| Ke | 0.39 | nM | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 4.8 | nM | 8.32 | Binding affinity against cloned human Opioid receptor kappa 1 transfected into c... | 14640558 |
| Delta-type opioid receptor | Ki | = | 6.73 | nM | 8.17 | Binding affinity against cloned human Opioid receptor delta 1 transfected into c... | 14640558 |
| Mu-type opioid receptor | Ki | = | 7.89 | nM | 8.1 | Binding affinity against cloned human Opioid receptor mu 1 transfected into chin... | 14640558 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14640558 | 10.1021/jm0309203 | Mu-type opioid receptor | 2 |
| 14640558 | 10.1021/jm0309203 | Delta-type opioid receptor | 2 |
| 14640558 | 10.1021/jm0309203 | Kappa-type opioid receptor | 2 |
| 14640558 | 10.1021/jm0309203 | Opioid receptors; mu & kappa | 2 |
| 14640558 | 10.1021/jm0309203 | Opioid receptors; delta & kappa | 2 |
Data from ChEMBL 36 via Core Engine