Compound Detail
CHEMBL398231
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O=S(=O)(O)c1cccc2c(-c3ccc(Nc4ccccc4)c4c(S(=O)(=O)O)cccc34)ccc(Nc3ccccc3)c12
Basic Information
| ChEMBL ID | CHEMBL398231 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SBYQPEKNMQWJQO-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
596.7
MW (Da)
7.64
ALogP
6
HBA
4
HBD
132.8
PSA (Ų)
0.14
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 5.07
Ki 1 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Choline O-acetyltransferase CHEMBL4039 | Ki | 5.52 | 5.52 | 3000.0 | 1 |
| Alpha-synuclein CHEMBL6152 | Kd | 5.07 | 5.07 | 8600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Choline O-acetyltransferase | Ki | = | 3000.0 | nM | 5.52 | Inhibition of choline acetyltransferase isolated from squid head ganglia | 7310833 |
| Alpha-synuclein | Kd | = | 8600.0 | nM | 5.07 | Binding affinity to human recombinant Alpha-synuclein assessed as dissociation c... | 36966976 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19640715 | 10.1016/j.bmcl.2009.07.082 | Unchecked | 2 |
| 7310833 | 10.1021/jm00144a035 | Choline O-acetyltransferase | 1 |
| 17499507 | 10.1016/j.bmcl.2007.04.013 | Unchecked | 1 |
| 36966976 | 10.1016/j.bmcl.2023.129257 | Alpha-synuclein | 1 |
Data from ChEMBL 36 via Core Engine