Compound Detail
CHEMBL341529
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Basic Information
| ChEMBL ID | CHEMBL341529 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SQWPOLRABKPQAP-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
401.5
MW (Da)
4.30
ALogP
3
HBA
1
HBD
44.7
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.44 | 9.44 | 0.4 | 2 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 8.99 | 8.99 | 1.0 | 3 |
| Mu-type opioid receptor CHEMBL4354 | Ki | 8.33 | 8.33 | 4.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.36 | nM | 9.44 | Binding affinity against opioid receptor kappa 1 from human cloned receptor | 12930147 |
| Kappa-type opioid receptor | Ki | = | 0.3631 | nM | 9.44 | Binding constant towards human Opioid receptor kappa 1 was reported | 12930147 |
| Kappa-type opioid receptor | Ki | = | 1.03 | nM | 8.99 | Binding affinity determined against Opioid receptor kappa 1 from a native recept... | 12930147 |
| Kappa-type opioid receptor | Ki | = | 1.03 | nM | 8.99 | Binding affinity against Opioid receptor kappa 1 of guinea pig using [3H]U-65693... | 8632410 |
| Kappa-type opioid receptor | Ki | = | 1.023 | nM | 8.99 | Binding affinity against Opioid receptor kappa 1 in guinea pig. | 8632410 |
| Mu-type opioid receptor | Ki | = | 4.69 | nM | 8.33 | Binding affinity against Opioid receptor mu 1 using [3H]-DAMGO as radioligand in... | 8632410 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12930147 | 10.1021/jm0307640 | Kappa-type opioid receptor | 3 |
| 8632410 | 10.1021/jm950423p | Kappa-type opioid receptor | 2 |
| 8632410 | 10.1021/jm950423p | Mu-type opioid receptor | 1 |
| 8632410 | 10.1021/jm950423p | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine