Compound Detail
CHEMBL611432
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccccc4)cc2C[C@H]3[C@H]1C5
Basic Information
| ChEMBL ID | CHEMBL611432 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GRNLHIJZMLLROK-RXJAJXMTSA-N |
5
Targets
6
Activities
3
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
396.5
MW (Da)
4.26
ALogP
4
HBA
1
HBD
45.6
PSA (Ų)
0.67
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.72
IC50 2 meas. best 7.32
EC50 1 meas. best 5.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | Ki | 8.72 | 8.72 | 1.9 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 7.62 | 7.62 | 24.0 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 7.32 | 7.32 | 48.4 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 7.09 | 7.09 | 81.0 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 7.01 | 7.01 | 98.7 | 1 |
| Mu-type opioid receptor CHEMBL4354 | EC50 | 5.99 | 5.99 | 1030.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | - | - | - |
| Ke | - | - | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 1.9 | nM | 8.72 | Binding affinity at opioid receptor delta 1 by displacement of [3H]DADLE in rat ... | 14998329 |
| Mu-type opioid receptor | Ki | = | 24.0 | nM | 7.62 | Binding affinity at Opioid receptor mu 1 by displacement of [3H]DAMGO in rat bra... | 14998329 |
| Delta-type opioid receptor | IC50 | = | 48.4 | nM | 7.32 | Inhibitory concentration required for 50 percent inhibition of opioid receptor d... | 14998329 |
| Kappa-type opioid receptor | Ki | = | 81.0 | nM | 7.09 | Binding affinity at Opioid receptor kappa 1 by displacement of [3H]U-69593 in gu... | 14998329 |
| Mu-type opioid receptor | IC50 | = | 98.7 | nM | 7.01 | Inhibitory concentration for inhibition of Opioid receptor mu 1 induced contract... | 14998329 |
| Mu-type opioid receptor | EC50 | = | 1030.0 | nM | 5.99 | Antagonism of compound towards Opioid receptor mu 1 was determined using PL-017 ... | 14998329 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14998329 | 10.1021/jm030311v | Mu-type opioid receptor | 7 |
| 14998329 | 10.1021/jm030311v | Delta-type opioid receptor | 5 |
| 14998329 | 10.1021/jm030311v | Kappa-type opioid receptor | 2 |
| 14998329 | 10.1021/jm030311v | Mus musculus | 2 |
| 14998329 | 10.1021/jm030311v | Opioid receptors; mu & delta | 1 |
| 14998329 | 10.1021/jm030311v | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine