Compound Detail
CHEMBL2347239
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C[C@H]1C2Cc3ccc(C(=O)NCCc4ccc(-c5ccccc5)cn4)cc3[C@@]1(C)CCN2CC1CC1
Basic Information
| ChEMBL ID | CHEMBL2347239 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MJYXXZICLYPENA-WTBOZYSNSA-N |
3
Targets
6
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
479.7
MW (Da)
5.66
ALogP
3
HBA
1
HBD
45.2
PSA (Ų)
0.48
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.09
EC50 2 meas. best 7.85
IC50 1 meas. best 7.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 9.09 | 9.09 | 0.8 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.85 | 8.85 | 1.4 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 8.19 | 8.19 | 6.5 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 7.85 | 7.85 | 14.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 7.72 | 7.72 | 19.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 7.12 | 7.12 | 75.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.82 | nM | 9.09 | Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell me... | 23434225 |
| Kappa-type opioid receptor | Ki | = | 1.4 | nM | 8.85 | Displacement of [3H]DAMGO from human kappa opioid receptor expressed in CHO cell... | 23434225 |
| Delta-type opioid receptor | Ki | = | 6.5 | nM | 8.19 | Displacement of [3H]DAMGO from human delta opioid receptor expressed in CHO cell... | 23434225 |
| Kappa-type opioid receptor | EC50 | = | 14.0 | nM | 7.85 | Agonist activity at human kappa opioid receptor expressed in CHO cell membrane a... | 23434225 |
| Mu-type opioid receptor | EC50 | = | 19.0 | nM | 7.72 | Partial agonist activity at human mu opioid receptor expressed in CHO cell membr... | 23434225 |
| Mu-type opioid receptor | IC50 | = | 75.0 | nM | 7.12 | Partial agonist activity at human mu opioid receptor expressed in CHO cell membr... | 23434225 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23434225 | 10.1016/j.bmcl.2013.01.117 | Kappa-type opioid receptor | 5 |
| 23434225 | 10.1016/j.bmcl.2013.01.117 | Mu-type opioid receptor | 5 |
| 23434225 | 10.1016/j.bmcl.2013.01.117 | Unchecked | 2 |
| 23434225 | 10.1016/j.bmcl.2013.01.117 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine