Compound Detail
CHEMBL127463
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Basic Information
| ChEMBL ID | CHEMBL127463 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AESATWJIMVTHFR-UHFFFAOYSA-N |
4
Targets
7
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 7 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.52 | 9.52 | 0.3 | 2 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 9.25 | 9.25 | 0.6 | 3 |
| Mu-type opioid receptor CHEMBL4354 | Ki | 8.65 | 8.65 | 2.3 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.56 | 6.56 | 275.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.3 | nM | 9.52 | Binding affinity against opioid receptor kappa 1 from human cloned receptor | 12930147 |
| Kappa-type opioid receptor | Ki | = | 0.302 | nM | 9.52 | Binding constant towards human Opioid receptor kappa 1 was reported | 12930147 |
| Kappa-type opioid receptor | Ki | = | 0.56 | nM | 9.25 | Binding affinity determined against Opioid receptor kappa 1 from a native recept... | 12930147 |
| Kappa-type opioid receptor | Ki | = | 0.56 | nM | 9.25 | Binding affinity against Opioid receptor kappa 1 of guinea pig using [3H]U-65693... | 8632410 |
| Kappa-type opioid receptor | Ki | = | 0.5623 | nM | 9.25 | Binding affinity against Opioid receptor kappa 1 in guinea pig. | 8632410 |
| Mu-type opioid receptor | Ki | = | 2.26 | nM | 8.65 | Binding affinity against Opioid receptor mu 1 using [3H]-DAMGO as radioligand in... | 8632410 |
| Delta-type opioid receptor | Ki | = | 275.0 | nM | 6.56 | Binding affinity against Opioid receptor delta 1 using [3H]DADLE as radioligand ... | 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