Compound Detail
CHEMBL2440458
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O=C(O)c1ccccc1-c1ccc(CN2CCC(CNC(=O)c3c4n(c5ccccc35)CCCO4)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL2440458 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SHEXWQSFLBWHAH-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
523.6
MW (Da)
5.43
ALogP
5
HBA
2
HBD
83.8
PSA (Ų)
0.34
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 CHEMBL1875 | Ki | 9.2 | 9.2 | 0.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 | Ki | = | 0.631 | nM | 9.2 | Displacement of [3H]GR113808 from human 5HT4B receptor expressed in HEK293 cells | 24113240 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24113240 | 10.1016/j.bmc.2013.09.004 | Type-1 angiotensin II receptor | 1 |
| 24113240 | 10.1016/j.bmc.2013.09.004 | 5-hydroxytryptamine receptor 4 | 1 |
Data from ChEMBL 36 via Core Engine