Compound Detail
CHEMBL150609
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CCN(CC)C(=O)c1ccc(C(c2ccccc2)N2CCN(Cc3ccccc3)CC2)cc1.O=C(O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL150609 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MGSNXYJVJSGMCK-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1181007 |
| Active Moiety | CHEMBL1181007 |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
441.6
MW (Da)
5.08
ALogP
3
HBA
0
HBD
26.8
PSA (Ų)
0.49
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.83
IC50 2 meas. best 7.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | Ki | 8.83 | 8.83 | 1.5 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 7.59 | 7.59 | 25.7 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 5.7 | 5.7 | 2000.0 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 5.01 | 5.01 | 9850.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 1.48 | nM | 8.83 | In vitro binding affinity to Opioid receptor delta 1 in rat brain membranes by [... | 10639287 |
| Delta-type opioid receptor | IC50 | = | 25.7 | nM | 7.59 | Agonist activity using electrically induced smooth muscle contraction of mouse v... | 10639287 |
| Kappa-type opioid receptor | Ki | = | 2000.0 | nM | 5.7 | In vitro radioligand binding assay, for inhibition of [3H]U-69593 binding to Opi... | 10639287 |
| Mu-type opioid receptor | IC50 | = | 9850.0 | nM | 5.01 | Agonist activity using strips of guinea pig ileum longitudinal muscle myenteric ... | 10639287 |
| Mu-type opioid receptor | Ki | = | 10000.0 | nM | 5.0 | In vitro radioligand binding assay, for inhibition of [3H]DAMGO (Tyr-D-Ala-Gly-(... | 10639287 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10639287 | 10.1021/jm9903895 | Mu-type opioid receptor | 2 |
| 10639287 | 10.1021/jm9903895 | Delta-type opioid receptor | 2 |
| 10639287 | 10.1021/jm9903895 | Unchecked | 2 |
| 10639287 | 10.1021/jm9903895 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine