Compound Detail
CHEMBL4159603
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CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](NC(=O)c2ccncc2)C=C[C@H]3[C@H]1C5
Basic Information
| ChEMBL ID | CHEMBL4159603 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QKFLNPYMNMJADC-NXASZBTQSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
389.5
MW (Da)
2.03
ALogP
5
HBA
2
HBD
74.7
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.7
EC50 1 meas. best 8.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL2858 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Mu-type opioid receptor CHEMBL2858 | EC50 | 8.34 | 8.34 | 4.6 | 1 |
| Delta-type opioid receptor CHEMBL3222 | Ki | 7.19 | 7.19 | 65.0 | 1 |
| Kappa-type opioid receptor CHEMBL4329 | Ki | 7.11 | 7.11 | 77.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 2.0 | nM | 8.7 | Displacement of [125I]BNtxA from mouse MOR expressed in CHO cell membranes after... | 28603600 |
| Mu-type opioid receptor | EC50 | = | 4.62 | nM | 8.34 | Agonist activity at mouse MOR expressed in CHO cell membranes assessed as induct... | 28603600 |
| Delta-type opioid receptor | Ki | = | 65.0 | nM | 7.19 | Displacement of [125I]BNtxA from mouse DOR expressed in CHO cell membranes after... | 28603600 |
| Kappa-type opioid receptor | Ki | = | 77.9 | nM | 7.11 | Displacement of [125I]BNtxA from mouse KOR expressed in CHO cell membranes after... | 28603600 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 | Mus musculus | 2 |
| 28603600 | 10.1039/C6MD00450D | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine