Compound Detail
CHEMBL2059306
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Basic Information
| ChEMBL ID | CHEMBL2059306 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AXDIUCNCCQGFAR-UHFFFAOYSA-N |
3
Targets
4
Activities
3
Assay Types
1
PK Parameters
11
Publications
0
Known Names
Molecular Properties
404.5
MW (Da)
3.34
ALogP
4
HBA
1
HBD
61.3
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.2
IC50 1 meas. best 5.14
Ki 1 meas. best 8.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M1 CHEMBL216 | EC50 | 8.2 | 7.58 | 6.3 | 2 |
| D(2) dopamine receptor CHEMBL217 | Ki | 8.02 | 8.02 | 9.5 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.14 | 5.14 | 7300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 50.0 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M1 | EC50 | = | 6.3 | nM | 8.2 | Agonist activity at human muscarinic M1 receptor Y381A mutant expressed in BHK-2... | 22677319 |
| D(2) dopamine receptor | Ki | = | 9.5 | nM | 8.02 | Displacement of [3H]raclopride from human D2L receptor expressed in CHO cells af... | 22677319 |
| Muscarinic acetylcholine receptor M1 | EC50 | = | 110.0 | nM | 6.96 | Agonist activity at human M1 receptor expressed in CHO-K1 cells assessed as calc... | 22677319 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 7300.0 | nM | 5.14 | 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 | 4 |
| 22677319 | 10.1016/j.bmcl.2012.05.048 | Muscarinic acetylcholine receptor M2 | 2 |
| 22677319 | 10.1016/j.bmcl.2012.05.048 | Muscarinic acetylcholine receptor M3 | 2 |
| 22677319 | 10.1016/j.bmcl.2012.05.048 | Muscarinic acetylcholine receptor M5 | 2 |
| 22677319 | 10.1016/j.bmcl.2012.05.048 | No relevant target | 2 |
| 22677319 | 10.1016/j.bmcl.2012.05.048 | Liver microsomes | 2 |
| 22677319 | 10.1016/j.bmcl.2012.05.048 | Muscarinic acetylcholine receptor M4 | 2 |
| 22677319 | 10.1016/j.bmcl.2012.05.048 | Rattus norvegicus | 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 |
| 22677319 | 10.1016/j.bmcl.2012.05.048 | Hepatocyte | 1 |
Data from ChEMBL 36 via Core Engine