Compound Detail
CHEMBL3319247
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Basic Information
| ChEMBL ID | CHEMBL3319247 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CLGYEVZIDPLGSU-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
289.7
MW (Da)
3.61
ALogP
2
HBA
2
HBD
57.8
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.18
Ki 1 meas. best 9.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | Ki | 9.54 | 9.54 | 0.3 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 9.18 | 9.18 | 0.7 | 2 |
| Amine oxidase [flavin-containing] B CHEMBL2993 | IC50 | 8.58 | 8.58 | 2.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | Ki | = | 0.29 | nM | 9.54 | Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5... | 31265934 |
| Amine oxidase [flavin-containing] B | IC50 | = | 0.668 | nM | 9.18 | Inhibition of human recombinant MAO-B expressed in baculovirus-infected insect c... | 24955776 |
| Amine oxidase [flavin-containing] B | IC50 | = | 0.6607 | nM | 9.18 | Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5... | 31265934 |
| Amine oxidase [flavin-containing] B | IC50 | = | 2.61 | nM | 8.58 | Inhibition of rat recombinant MAO-B expressed in baculovirus-infected insect cel... | 24955776 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24955776 | 10.1021/jm500729a | Amine oxidase [flavin-containing] A | 2 |
| 24955776 | 10.1021/jm500729a | Amine oxidase [flavin-containing] B | 2 |
| 31265934 | 10.1016/j.ejmech.2019.06.041 | Amine oxidase [flavin-containing] B | 2 |
| 24955776 | 10.1021/jm500729a | Unchecked | 1 |
| 31265934 | 10.1016/j.ejmech.2019.06.041 | Amine oxidase [flavin-containing] A | 1 |
| 31265934 | 10.1016/j.ejmech.2019.06.041 | Acetylcholinesterase | 1 |
| 31265934 | 10.1016/j.ejmech.2019.06.041 | Cholinesterase | 1 |
| 31265934 | 10.1016/j.ejmech.2019.06.041 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine