Compound Detail
CHEMBL5218784
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Basic Information
| ChEMBL ID | CHEMBL5218784 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NFBAAGDURJXKFO-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
348.1
MW (Da)
2.82
ALogP
4
HBA
1
HBD
72.3
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 8.16 | 8.16 | 6.9 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 8.02 | 8.02 | 9.5 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 4.7 | 4.7 | 19800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 6.9 | nM | 8.16 | Inhibition of human recombinant MAO-B assessed as inhibition of 4-hydroxyquinoli... | 36179486 |
| Amine oxidase [flavin-containing] A | IC50 | = | 9.5 | nM | 8.02 | Inhibition of human recombinant MAO-A assessed as inhibition of 4-hydroxyquinoli... | 36179486 |
| Cholinesterase | IC50 | = | 19800.0 | nM | 4.7 | Inhibition of equine serum BuChE using S-butyrylthiocholine as substrate at by D... | 36179486 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36179486 | 10.1016/j.bmc.2022.117030 | Amine oxidase [flavin-containing] A | 1 |
| 36179486 | 10.1016/j.bmc.2022.117030 | Amine oxidase [flavin-containing] B | 1 |
| 36179486 | 10.1016/j.bmc.2022.117030 | D-amino-acid oxidase | 1 |
| 36179486 | 10.1016/j.bmc.2022.117030 | Acetylcholinesterase | 1 |
| 36179486 | 10.1016/j.bmc.2022.117030 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine