Compound Detail
CHEMBL94734
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Basic Information
| ChEMBL ID | CHEMBL94734 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OVZWUDZIAAHNFG-HXUWFJFHSA-N |
4
Targets
5
Activities
3
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
322.4
MW (Da)
3.52
ALogP
2
HBA
0
HBD
23.6
PSA (Ų)
0.81
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.85
EC50 1 meas. best 7.3
Ki 1 meas. best 8.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3952 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.24 | 8.24 | 5.8 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 7.34 | 7.34 | 46.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 7.3 | 7.3 | 50.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.2 | 7.2 | 63.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | IC50 | = | 1.4 | nM | 8.85 | Tested for inhibitory concentration against [3H]U-69593 binding at sites of kapp... | 8071934 |
| Kappa-type opioid receptor | Ki | = | 5.8 | nM | 8.24 | Inhibitory constant against human Opioid receptor kappa using [3H]diprenorphine ... | 15863335 |
| Cytochrome P450 2D6 | IC50 | = | 46.0 | nM | 7.34 | Inhibition of cytochrome P450 2D6 was determined using MAMC (7-methoxy-4-aminome... | 15863335 |
| Kappa-type opioid receptor | EC50 | = | 50.0 | nM | 7.3 | Agonist activity assessed by ability to stimulate [35S]GTP gammaS binding to opi... | 15863335 |
| Unchecked | IC50 | = | 63.0 | nM | 7.2 | Tested for inhibitory concentration against [3H]bremazocine binding to total sit... | 8071934 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9822548 | 10.1021/jm9803166 | Kappa-type opioid receptor | 7 |
| 8071934 | 10.1021/jm00044a006 | Kappa-type opioid receptor | 4 |
| 15863335 | 10.1016/j.bmcl.2005.03.020 | Kappa-type opioid receptor | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 8071934 | 10.1021/jm00044a006 | Unchecked | 1 |
| 8071934 | 10.1021/jm00044a006 | Mu-type opioid receptor | 1 |
| 8071934 | 10.1021/jm00044a006 | Delta-type opioid receptor | 1 |
| 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 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine