Compound Detail
CHEMBL539685
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Basic Information
| ChEMBL ID | CHEMBL539685 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KFPQECFVMBROQX-HSZRJFAPSA-N |
4
Targets
5
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
393.5
MW (Da)
3.16
ALogP
3
HBA
1
HBD
52.6
PSA (Ų)
0.75
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.72
EC50 1 meas. best 8.89
IC50 1 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | EC50 | 8.89 | 8.89 | 1.3 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.72 | 8.72 | 1.9 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 7.46 | 7.46 | 35.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.05 | 6.05 | 900.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 5.91 | 5.91 | 1240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | EC50 | = | 1.3 | nM | 8.89 | Agonist activity assessed by ability to stimulate [35S]GTP gammaS binding to opi... | 15863335 |
| Kappa-type opioid receptor | Ki | = | 1.9 | nM | 8.72 | Inhibitory constant against human Opioid receptor kappa using [3H]diprenorphine ... | 15863335 |
| Cytochrome P450 2D6 | IC50 | = | 35.0 | nM | 7.46 | Inhibition of cytochrome P450 2D6 was determined using MAMC (7-methoxy-4-aminome... | 15863335 |
| Delta-type opioid receptor | Ki | = | 900.0 | nM | 6.05 | Inhibitory constant against human Opioid receptor delta 1 using [3H]diprenorphin... | 15863335 |
| Mu-type opioid receptor | Ki | = | 1240.0 | nM | 5.91 | Inhibitory constant against human Opioid receptor mu 1 using [3H]diprenorphine a... | 15863335 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15863335 | 10.1016/j.bmcl.2005.03.020 | Kappa-type opioid receptor | 2 |
| 15863335 | 10.1016/j.bmcl.2005.03.020 | Mu-type opioid receptor | 1 |
| 15863335 | 10.1016/j.bmcl.2005.03.020 | Delta-type opioid receptor | 1 |
| 15863335 | 10.1016/j.bmcl.2005.03.020 | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine