Compound Detail
CHEMBL1257821
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Basic Information
| ChEMBL ID | CHEMBL1257821 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NBCIMSDAMDKCQO-CEQLMSFQSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
350.5
MW (Da)
3.67
ALogP
3
HBA
1
HBD
55.6
PSA (Ų)
0.90
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 9.85 | 9.85 | 0.1 | 1 |
| Kappa-type opioid receptor CHEMBL237 | IC50 | 7.31 | 7.31 | 49.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 6.32 | 6.32 | 482.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | IC50 | 4.96 | 4.96 | 10914.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 0.14 | nM | 9.85 | Inhibition of human ERG | 20727752 |
| Kappa-type opioid receptor | IC50 | = | 49.0 | nM | 7.31 | Antagonist activity at human kappa opioid receptor assessed as inhibition of dyn... | 20727752 |
| Mu-type opioid receptor | IC50 | = | 482.0 | nM | 6.32 | Antagonist activity at human mu opioid receptor assessed as inhibition of DAMGO-... | 20727752 |
| Delta-type opioid receptor | IC50 | = | 10914.0 | nM | 4.96 | Antagonist activity at human delta opioid receptor assessed as inhibition of SNC... | 20727752 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20727752 | 10.1016/j.bmcl.2010.07.113 | Kappa-type opioid receptor | 1 |
| 20727752 | 10.1016/j.bmcl.2010.07.113 | Mu-type opioid receptor | 1 |
| 20727752 | 10.1016/j.bmcl.2010.07.113 | Delta-type opioid receptor | 1 |
| 20727752 | 10.1016/j.bmcl.2010.07.113 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine