Compound Detail
CHEMBL4565177
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Basic Information
| ChEMBL ID | CHEMBL4565177 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SXZXJRPONOQNNJ-VHEBQXMUSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
435.5
MW (Da)
6.63
ALogP
4
HBA
1
HBD
66.8
PSA (Ų)
0.27
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 5.31 | 5.31 | 4900.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 4.25 | 4.25 | 56200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 4900.0 | nM | 5.31 | Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI inse... | 31229875 |
| Cholinesterase | IC50 | = | 56200.0 | nM | 4.25 | Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as susbtrate ... | 31229875 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31229875 | 10.1016/j.ejmech.2019.06.026 | Unchecked | 2 |
| 31229875 | 10.1016/j.ejmech.2019.06.026 | Acetylcholinesterase | 1 |
| 31229875 | 10.1016/j.ejmech.2019.06.026 | Cholinesterase | 1 |
| 31229875 | 10.1016/j.ejmech.2019.06.026 | No relevant target | 1 |
| 31229875 | 10.1016/j.ejmech.2019.06.026 | Amine oxidase [flavin-containing] B | 1 |
| 31229875 | 10.1016/j.ejmech.2019.06.026 | Amine oxidase [flavin-containing] A | 1 |
| 31229875 | 10.1016/j.ejmech.2019.06.026 | Amyloid-beta precursor protein | 1 |
Data from ChEMBL 36 via Core Engine