Compound Detail
CHEMBL545208
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Basic Information
| ChEMBL ID | CHEMBL545208 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RZMPTMIOTXYHCQ-UUVYGOEKSA-N |
| Parent Compound | CHEMBL1193746 |
| Active Moiety | CHEMBL1193746 |
5
Targets
5
Activities
2
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
405.5
MW (Da)
3.94
ALogP
4
HBA
0
HBD
38.8
PSA (Ų)
0.76
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.05
EC50 2 meas. best 7.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL4354 | Ki | 9.05 | 9.05 | 0.9 | 1 |
| Mus musculus CHEMBL375 | EC50 | 7.93 | 7.93 | 11.8 | 1 |
| Cavia porcellus CHEMBL369 | EC50 | 7.76 | 7.76 | 17.4 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.31 | 7.31 | 48.6 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 6.16 | 6.16 | 690.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 0.54 | nM | Cavia porcellus |
| Ke | 1.67 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.9 | nM | 9.05 | Binding affinity by its ability to displace [3H]DAMGO from mu receptor in homoge... | - |
| Mus musculus | EC50 | = | 11.8 | nM | 7.93 | Effective concentration of compound required for in vitro agonist activity on mo... | - |
| Cavia porcellus | EC50 | = | 17.4 | nM | 7.76 | Effective concentration of compound required for in vitro agonist potency in gui... | - |
| Delta-type opioid receptor | Ki | = | 48.6 | nM | 7.31 | Binding affinity by its ability to displace [3H]DPDPE from delta receptor in hom... | - |
| Kappa-type opioid receptor | Ki | = | 690.0 | nM | 6.16 | Binding affinity by its ability to displace [3H]-U-69,593 from kappa receptor in... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00325-N | Cavia porcellus | 2 |
| - | 10.1016/0960-894X(95)00325-N | Mus musculus | 2 |
| - | 10.1016/0960-894X(95)00325-N | Mu-type opioid receptor | 1 |
| - | 10.1016/0960-894X(95)00325-N | Delta-type opioid receptor | 1 |
| - | 10.1016/0960-894X(95)00325-N | Kappa-type opioid receptor | 1 |
| - | 10.1016/0960-894X(95)00325-N | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine