Compound Detail
CHEMBL2440460
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CS(=O)(=O)O.O=C(O)c1ccccc1-c1ccc(CN2CCC(COC(=O)c3c4n(c5ccccc35)CCCO4)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL2440460 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JHPRTZIJFXCEMC-UHFFFAOYSA-N |
| Parent Compound | CHEMBL3040772 |
| Active Moiety | CHEMBL3040772 |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
524.6
MW (Da)
5.86
ALogP
6
HBA
1
HBD
81.0
PSA (Ų)
0.31
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 10.3
IC50 1 meas. best 4.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 CHEMBL1875 | Ki | 10.3 | 10.3 | 0.1 | 1 |
| Type-1 angiotensin II receptor CHEMBL227 | Ki | 5.8 | 5.8 | 1584.9 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.32 | 4.32 | 47500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 | Ki | = | 0.05012 | nM | 10.3 | Displacement of [3H]GR113808 from human 5HT4B receptor expressed in HEK293 cells | 24113240 |
| Type-1 angiotensin II receptor | Ki | = | 1584.89 | nM | 5.8 | Displacement of [tyrosyl-3,5-3H]angiotensin-2 from AT1 receptor (unknown origin)... | 24113240 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 47500.0 | nM | 4.32 | 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 | 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