Compound Detail
CHEMBL4168572
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CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](NC(=O)c2cccnc2)CC[C@H]3[C@H]1C5
Basic Information
| ChEMBL ID | CHEMBL4168572 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FRBIHCJATSYNBN-NXASZBTQSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
391.5
MW (Da)
2.25
ALogP
5
HBA
2
HBD
74.7
PSA (Ų)
0.82
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.48
EC50 1 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL2858 | Ki | 8.48 | 8.48 | 3.3 | 1 |
| Mu-type opioid receptor CHEMBL2858 | EC50 | 8.1 | 8.1 | 8.0 | 1 |
| Kappa-type opioid receptor CHEMBL4329 | Ki | 6.92 | 6.92 | 119.0 | 1 |
| Delta-type opioid receptor CHEMBL3222 | Ki | 6.88 | 6.88 | 130.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 3.29 | nM | 8.48 | Displacement of [125I]BNtxA from mouse MOR expressed in CHO cell membranes after... | 28603600 |
| Mu-type opioid receptor | EC50 | = | 7.98 | nM | 8.1 | Agonist activity at mouse MOR expressed in CHO cell membranes assessed as induct... | 28603600 |
| Kappa-type opioid receptor | Ki | = | 119.0 | nM | 6.92 | Displacement of [125I]BNtxA from mouse KOR expressed in CHO cell membranes after... | 28603600 |
| Delta-type opioid receptor | Ki | = | 130.3 | nM | 6.88 | Displacement of [125I]BNtxA from mouse DOR expressed in CHO cell membranes after... | 28603600 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28603600 | 10.1039/C6MD00450D | Mus musculus | 5 |
| 28603600 | 10.1039/C6MD00450D | Mu-type opioid receptor | 3 |
| 28603600 | 10.1039/C6MD00450D | Kappa-type opioid receptor | 3 |
| 28603600 | 10.1039/C6MD00450D | Unchecked | 2 |
| 28603600 | 10.1039/C6MD00450D | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine