Compound Detail
CHEMBL430851
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C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)NCC)cc2)c2cccc(OC)c2)C[C@H]1C
Basic Information
| ChEMBL ID | CHEMBL430851 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ILKRGFKOTHKFFT-OHUGHZGNSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
421.6
MW (Da)
4.11
ALogP
4
HBA
1
HBD
44.8
PSA (Ų)
0.65
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.82
EC50 1 meas. best 7.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | EC50 | 7.36 | 7.36 | 43.6 | 1 |
| Delta-type opioid receptor CHEMBL269 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | IC50 | 6.62 | 6.62 | 242.0 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | IC50 | 6.46 | 6.46 | 345.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | EC50 | = | 43.65 | nM | 7.36 | Agonist activity at human DOR expressed in CHO cells assessed as reduction in ER... | 36099150 |
| Delta-type opioid receptor | IC50 | = | 150.0 | nM | 6.82 | Binding affinity for Opioid receptor delta 1 as inhibition of [3H]DADAL binding ... | 9288176 |
| Mu-type opioid receptor | IC50 | = | 242.0 | nM | 6.62 | Binding affinity for Opioid receptor mu 1 by the inhibition of binding of [3H]DA... | 9288176 |
| Kappa-type opioid receptor | IC50 | = | 345.0 | nM | 6.46 | Binding affinity for Opioid receptor kappa 1 by the inhibition of binding of [3H... | 9288176 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23618710 | 10.1016/j.bmc.2013.02.060 | Delta-type opioid receptor | 2 |
| 36099150 | 10.1021/acs.jmedchem.2c01061 | Delta-type opioid receptor | 2 |
| 9288176 | 10.1021/jm970106d | Mu-type opioid receptor | 1 |
| 9288176 | 10.1021/jm970106d | Delta-type opioid receptor | 1 |
| 9288176 | 10.1021/jm970106d | Kappa-type opioid receptor | 1 |
| 9288176 | 10.1021/jm970106d | Opioid receptors; mu & delta | 1 |
| 9288176 | 10.1021/jm970106d | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine