Compound Detail
CHEMBL430397
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C[C@H]1C2Cc3ccc(C(=O)NCCCc4ccc5ccccc5c4)cc3[C@@]1(C)CCN2CC1CC1
Basic Information
| ChEMBL ID | CHEMBL430397 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LOUFHRFNYKWWBM-WTBOZYSNSA-N |
3
Targets
6
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
466.7
MW (Da)
6.14
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.42
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.74
EC50 2 meas. best 8.2
IC50 1 meas. best 6.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.74 | 9.74 | 0.2 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 8.72 | 8.72 | 1.9 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 8.2 | 8.2 | 6.3 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.75 | 7.75 | 18.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 7.62 | 7.62 | 24.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 6.5 | 6.5 | 320.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.18 | nM | 9.74 | Displacement of [3H]U-69593 from kappa opioid receptor expressed in CHO cells | 17935988 |
| Mu-type opioid receptor | Ki | = | 1.9 | nM | 8.72 | Displacement of [3H]DAMGO from mu opioid receptor expressed in CHO cells | 17935988 |
| Kappa-type opioid receptor | EC50 | = | 6.3 | nM | 8.2 | Agonist activity at human kappa opioid receptor expressed in CHO cell membrane b... | 17935988 |
| Delta-type opioid receptor | Ki | = | 18.0 | nM | 7.75 | Displacement of [3H]naltrindole from delta opioid receptor expressed in CHO cell... | 17935988 |
| Mu-type opioid receptor | EC50 | = | 24.0 | nM | 7.62 | Agonist activity at human mu opioid receptor expressed in CHO cell membrane by [... | 17935988 |
| Mu-type opioid receptor | IC50 | = | 320.0 | nM | 6.5 | Antagonist activity at human mu opioid receptor expressed in CHO cell membrane a... | 17935988 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17935988 | 10.1016/j.bmcl.2007.09.082 | Mu-type opioid receptor | 5 |
| 17935988 | 10.1016/j.bmcl.2007.09.082 | Delta-type opioid receptor | 5 |
| 17935988 | 10.1016/j.bmcl.2007.09.082 | Kappa-type opioid receptor | 4 |
Data from ChEMBL 36 via Core Engine