Compound Detail
CHEMBL4539722
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Basic Information
| ChEMBL ID | CHEMBL4539722 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | URIFNKZDEQYIEQ-FZSIALSZSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
291.1
MW (Da)
4.02
ALogP
3
HBA
1
HBD
53.9
PSA (Ų)
0.57
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.89
Ki 1 meas. best 9.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | Ki | 9.24 | 9.24 | 0.6 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 8.89 | 8.89 | 1.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | Ki | = | 0.57 | nM | 9.24 | Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5... | 31265934 |
| Amine oxidase [flavin-containing] B | IC50 | = | 1.28 | nM | 8.89 | Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5... | 31265934 |
| Amine oxidase [flavin-containing] B | IC50 | = | 1.288 | nM | 8.89 | Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5... | 31265934 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31265934 | 10.1016/j.ejmech.2019.06.041 | No relevant target | 8 |
| 31265934 | 10.1016/j.ejmech.2019.06.041 | Amine oxidase [flavin-containing] B | 5 |
| 31265934 | 10.1016/j.ejmech.2019.06.041 | Amine oxidase [flavin-containing] A | 1 |
| 31265934 | 10.1016/j.ejmech.2019.06.041 | Unchecked | 1 |
| 31265934 | 10.1016/j.ejmech.2019.06.041 | Acetylcholinesterase | 1 |
| 31265934 | 10.1016/j.ejmech.2019.06.041 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine