Compound Detail
CHEMBL2112472
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CC(=O)N1Cc2cc(O)ccc2C[C@@H]1C(=O)N[C@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL2112472 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FRYOMSQSMMVAIX-VCLLDZPSSA-N |
2
Targets
4
Activities
1
Assay Types
6
PK Parameters
12
Publications
0
Known Names
Molecular Properties
507.7
MW (Da)
3.81
ALogP
5
HBA
3
HBD
93.1
PSA (Ų)
0.55
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3952 | Ki | 6.84 | 6.815 | 146.0 | 2 |
| Mu-type opioid receptor CHEMBL270 | Ki | 6.12 | 6.12 | 764.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 17.4 | nM | Cavia porcellus |
| Ke | 300.0 | nM | Cavia porcellus |
| Ke | 19.6 | nM | Cavia porcellus |
| Ke | 19.6 | nM | Cavia porcellus |
| Ke | 17.4 | nM | Cavia porcellus |
| Ke | 300.0 | nM | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 146.0 | nM | 6.84 | Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 of guinea pig brain | 12825951 |
| Kappa-type opioid receptor | Ki | = | 164.0 | nM | 6.79 | Displacement of [3H]U69,593 from kappa opioid receptor in guinea pig brain membr... | 29107424 |
| Mu-type opioid receptor | Ki | = | 764.0 | nM | 6.12 | Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of rat brain tissue | 12825951 |
| Mu-type opioid receptor | Ki | = | 764.0 | nM | 6.12 | Displacement of [3H]DAMGO from mu-opioid receptor in rat brain membranes after 2... | 29107424 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12825951 | 10.1021/jm030094y | Mu-type opioid receptor | 2 |
| 12825951 | 10.1021/jm030094y | Delta-type opioid receptor | 2 |
| 12825951 | 10.1021/jm030094y | Kappa-type opioid receptor | 2 |
| 12825951 | 10.1021/jm030094y | Opioid receptors; mu & kappa | 2 |
| 12825951 | 10.1021/jm030094y | Opioid receptors; delta & kappa | 2 |
| 29107424 | 10.1016/j.ejmech.2017.10.012 | Unchecked | 2 |
| 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 |
| 29107424 | 10.1016/j.ejmech.2017.10.012 | Kappa-type opioid receptor | 1 |
| 29107424 | 10.1016/j.ejmech.2017.10.012 | Delta-type opioid receptor | 1 |
| 29107424 | 10.1016/j.ejmech.2017.10.012 | Mu-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine