Compound Detail
CHEMBL2059313
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Basic Information
| ChEMBL ID | CHEMBL2059313 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SBDMNEFWICEEMT-UHFFFAOYSA-N |
3
Targets
3
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
407.5
MW (Da)
2.18
ALogP
6
HBA
1
HBD
83.5
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.77
IC50 1 meas. best 4.89
Ki 1 meas. best 5.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL217 | Ki | 5.9 | 5.9 | 1250.0 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | EC50 | 5.77 | 5.77 | 1700.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | Ki | = | 1250.0 | nM | 5.9 | Displacement of [3H]raclopride from human D2L receptor expressed in CHO cells af... | 22677319 |
| Muscarinic acetylcholine receptor M1 | EC50 | = | 1700.0 | nM | 5.77 | Agonist activity at human M1 receptor expressed in CHO-K1 cells assessed as calc... | 22677319 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of human ERG expressed in CHO cells after 30 mins by Rb+ flux assay | 22677319 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22677319 | 10.1016/j.bmcl.2012.05.048 | Muscarinic acetylcholine receptor M1 | 2 |
| 22677319 | 10.1016/j.bmcl.2012.05.048 | Liver microsomes | 1 |
| 22677319 | 10.1016/j.bmcl.2012.05.048 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 22677319 | 10.1016/j.bmcl.2012.05.048 | D(2) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine