Compound Detail
CHEMBL610523
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COc1ccc2c3c1O[C@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C[C@@]1(O)[C@H]2Cc3ccc(O)c4c3[C@@]1(CCN2CC1CC1)[C@H]5O4
Basic Information
| ChEMBL ID | CHEMBL610523 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HDKIEIZPXNNDMH-IWRYZOJTSA-N |
2
Targets
5
Activities
1
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
675.8
MW (Da)
4.13
ALogP
8
HBA
4
HBD
110.7
PSA (Ų)
0.32
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.41 | 8.2433 | 0.4 | 3 |
| Mu-type opioid receptor CHEMBL233 | Ki | 8.57 | 7.565 | 2.7 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 1.3 | nM | Cavia porcellus |
| Ke | 38.0 | nM | Cavia porcellus |
| Ke | 45.0 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.39 | nM | 9.41 | Binding affinity using [3H]diprenorphine as the radioligand against wild-type Op... | 10780914 |
| Mu-type opioid receptor | Ki | = | 2.7 | nM | 8.57 | Binding affinity using [3H]diprenorphine as the radioligand against K303E Opioid... | 10780914 |
| Kappa-type opioid receptor | Ki | = | 17.0 | nM | 7.77 | Binding affinity using [3H]diprenorphine as the radioligand against E297A mutant... | 10780914 |
| Kappa-type opioid receptor | Ki | = | 28.0 | nM | 7.55 | Binding affinity using [3H]diprenorphine as the radioligand against E297K mutant... | 10780914 |
| Mu-type opioid receptor | Ki | = | 276.0 | nM | 6.56 | Binding affinity using [3H]diprenorphine as the radioligand against wild-type Op... | 10780914 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10780914 | 10.1021/jm000059g | Kappa-type opioid receptor | 3 |
| 2832604 | 10.1021/jm00399a026 | Opioid receptor (mu and kappa) | 2 |
| 2832604 | 10.1021/jm00399a026 | Unchecked | 2 |
| 2832604 | 10.1021/jm00399a026 | Delta-type opioid receptor | 2 |
| 10780914 | 10.1021/jm000059g | Mu-type opioid receptor | 2 |
| 2832604 | 10.1021/jm00399a026 | Kappa-type opioid receptor | 1 |
| 2832604 | 10.1021/jm00399a026 | Mu-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine