Compound Detail
CHEMBL4780498
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C#CCNC1CCc2c(OCCCCCN3CCN(c4cccc5c4ccn5S(=O)(=O)c4ccccc4)CC3)cccc21
Basic Information
| ChEMBL ID | CHEMBL4780498 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SWTXSNLJALLUBY-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
596.8
MW (Da)
5.46
ALogP
7
HBA
1
HBD
66.8
PSA (Ų)
0.17
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.79
Ki 1 meas. best 7.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 7.29 | 7.29 | 51.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 6.79 | 6.79 | 163.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 6 | Ki | = | 51.0 | nM | 7.29 | Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cells meas... | 32949963 |
| Amine oxidase [flavin-containing] B | IC50 | = | 163.0 | nM | 6.79 | Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI inse... | 32949963 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32949963 | 10.1016/j.ejmech.2020.112765 | Amine oxidase [flavin-containing] B | 2 |
| 32949963 | 10.1016/j.ejmech.2020.112765 | 5-hydroxytryptamine receptor 6 | 1 |
Data from ChEMBL 36 via Core Engine