Compound Detail
CHEMBL5219958
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL5219958 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IPMOTHAZKSUNDL-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
311.3
MW (Da)
3.18
ALogP
4
HBA
1
HBD
72.3
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 7.12 | 7.12 | 76.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 4.68 | 4.68 | 21100.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 4.26 | 4.26 | 55000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A | IC50 | = | 10.0 | nM | 8.0 | Inhibition of human recombinant MAO-A assessed as inhibition of 4-hydroxyquinoli... | 36179486 |
| Amine oxidase [flavin-containing] B | IC50 | = | 76.0 | nM | 7.12 | Inhibition of human recombinant MAO-B assessed as inhibition of 4-hydroxyquinoli... | 36179486 |
| Cholinesterase | IC50 | = | 21100.0 | nM | 4.68 | Inhibition of equine serum BuChE using S-butyrylthiocholine as substrate at by D... | 36179486 |
| Acetylcholinesterase | IC50 | = | 55000.0 | nM | 4.26 | Inhibition of human recombinant AChE using S-acetylthiocholine as substrate 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