Compound Detail
CHEMBL2440459
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COC(=O)c1ccccc1-c1ccc(CN2CCC(COC(=O)c3c4n(c5ccccc35)CCCO4)CC2)cc1.CS(=O)(=O)O
Basic Information
| ChEMBL ID | CHEMBL2440459 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VIUCIGMTDYRZPT-UHFFFAOYSA-N |
| Parent Compound | CHEMBL3040724 |
| Active Moiety | CHEMBL3040724 |
1
Targets
2
Activities
2
Assay Types
8
PK Parameters
7
Publications
0
Known Names
Molecular Properties
538.6
MW (Da)
5.95
ALogP
7
HBA
0
HBD
70.0
PSA (Ų)
0.27
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.88
Ki 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 6.88 | 6.88 | 131.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 542.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 114.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1113.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 55.7 | nM | Rattus norvegicus |
| Cmax | 452.99 | nM | Rattus norvegicus |
| T1/2 | 15.6 | hr | Rattus norvegicus |
| Tmax | 1.0 | hr | Rattus norvegicus |
| Tmax | 2.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 131.0 | nM | 6.88 | Inhibition of human ERG expressed in HEK293 cells by patch-clamp technique | 24113240 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24113240 | 10.1016/j.bmc.2013.09.004 | Rattus norvegicus | 8 |
| 24113240 | 10.1016/j.bmc.2013.09.004 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 24113240 | 10.1016/j.bmc.2013.09.004 | 5-hydroxytryptamine receptor 4 | 2 |
| 24113240 | 10.1016/j.bmc.2013.09.004 | Caco-2 | 1 |
| 24113240 | 10.1016/j.bmc.2013.09.004 | No relevant target | 1 |
| 24113240 | 10.1016/j.bmc.2013.09.004 | Type-1 angiotensin II receptor | 1 |
| 24113240 | 10.1016/j.bmc.2013.09.004 | 3T3-L1 | 1 |
Data from ChEMBL 36 via Core Engine