Compound Detail
CHEMBL4176436
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COc1ccc2c3c1O[C@H]1[C@@H](NC(=O)c4ccncc4)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
Basic Information
| ChEMBL ID | CHEMBL4176436 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LEMJHJWEWMEGFV-RZSQPIHOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
403.5
MW (Da)
2.33
ALogP
5
HBA
1
HBD
63.7
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL2858 | Ki | 7.39 | 7.39 | 40.6 | 1 |
| Delta-type opioid receptor CHEMBL3222 | Ki | 6.37 | 6.37 | 423.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 40.59 | nM | 7.39 | Displacement of [125I]BNtxA from mouse MOR expressed in CHO cell membranes after... | 28603600 |
| Delta-type opioid receptor | Ki | = | 423.9 | nM | 6.37 | 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 | Unchecked | 2 |
| 28603600 | 10.1039/C6MD00450D | Mu-type opioid receptor | 1 |
| 28603600 | 10.1039/C6MD00450D | Kappa-type opioid receptor | 1 |
| 28603600 | 10.1039/C6MD00450D | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine