Compound Detail
CHEMBL2111681
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CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@@H](N)Cc1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL2111681 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMQBJNPBIUOLQP-QEHFTRCTSA-N |
2
Targets
4
Activities
1
Assay Types
9
PK Parameters
8
Publications
0
Known Names
Molecular Properties
453.6
MW (Da)
3.41
ALogP
5
HBA
4
HBD
98.8
PSA (Ų)
0.49
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3952 | Ki | 7.8 | 7.745 | 16.0 | 2 |
| Mu-type opioid receptor CHEMBL270 | Ki | 6.68 | 6.44 | 208.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 12.0 | nM | Cavia porcellus |
| Ke | 334.0 | nM | Cavia porcellus |
| Ke | 44.6 | nM | Cavia porcellus |
| Ke | 16.5 | nM | Cavia porcellus |
| Ke | 452.0 | nM | Cavia porcellus |
| Ke | 30.0 | nM | Cavia porcellus |
| Ke | 30.0 | nM | Cavia porcellus |
| Ke | 16.5 | nM | Cavia porcellus |
| Ke | 452.0 | nM | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 16.0 | nM | 7.8 | Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 of guinea pig brain | 12825951 |
| Kappa-type opioid receptor | Ki | = | 20.4 | nM | 7.69 | Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 of guinea pig brain | 12825951 |
| Mu-type opioid receptor | Ki | = | 208.0 | nM | 6.68 | Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of rat brain tissue | 12825951 |
| Mu-type opioid receptor | Ki | = | 633.0 | nM | 6.2 | Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of rat brain tissue | 12825951 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12825951 | 10.1021/jm030094y | Mu-type opioid receptor | 4 |
| 12825951 | 10.1021/jm030094y | Delta-type opioid receptor | 4 |
| 12825951 | 10.1021/jm030094y | Kappa-type opioid receptor | 4 |
| 12825951 | 10.1021/jm030094y | Opioid receptors; mu & kappa | 4 |
| 12825951 | 10.1021/jm030094y | Opioid receptors; delta & kappa | 4 |
| 24690494 | 10.1016/j.bmcl.2014.03.040 | Kappa-type opioid receptor | 1 |
| 24690494 | 10.1016/j.bmcl.2014.03.040 | Mu-type opioid receptor | 1 |
| 24690494 | 10.1016/j.bmcl.2014.03.040 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine