Compound Detail
CHEMBL2059317
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Basic Information
| ChEMBL ID | CHEMBL2059317 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DBXZHGCWVRWCGN-UHFFFAOYSA-N |
3
Targets
3
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
422.5
MW (Da)
3.48
ALogP
4
HBA
1
HBD
61.3
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.17
IC50 1 meas. best 5.28
Ki 1 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL217 | Ki | 7.22 | 7.22 | 60.0 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | EC50 | 7.17 | 7.17 | 68.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.28 | 5.28 | 5300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | Ki | = | 60.0 | nM | 7.22 | Displacement of [3H]raclopride from human D2L receptor expressed in CHO cells af... | 22677319 |
| Muscarinic acetylcholine receptor M1 | EC50 | = | 68.0 | nM | 7.17 | Agonist activity at human M1 receptor expressed in CHO-K1 cells assessed as calc... | 22677319 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 5300.0 | nM | 5.28 | 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