Compound Detail
CHEMBL3319273
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Basic Information
| ChEMBL ID | CHEMBL3319273 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DHVDQXWHRNTAOC-QGMBQPNBSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
304.2
MW (Da)
4.63
ALogP
3
HBA
0
HBD
30.2
PSA (Ų)
0.63
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.99
Ki 2 meas. best 9.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | Ki | 9.34 | 9.27 | 0.5 | 2 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 8.99 | 8.99 | 1.0 | 2 |
| Amine oxidase [flavin-containing] B CHEMBL2993 | IC50 | 8.34 | 8.34 | 4.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | Ki | = | 0.46 | nM | 9.34 | Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5... | 31265934 |
| Amine oxidase [flavin-containing] B | Ki | = | 0.63 | nM | 9.2 | Competitive inhibition of human recombinant MAO-B expressed in baculovirus infec... | 31265934 |
| Amine oxidase [flavin-containing] B | IC50 | = | 1.03 | nM | 8.99 | Inhibition of human recombinant MAO-B expressed in baculovirus-infected insect c... | 24955776 |
| Amine oxidase [flavin-containing] B | IC50 | = | 1.023 | nM | 8.99 | Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5... | 31265934 |
| Amine oxidase [flavin-containing] B | IC50 | = | 4.55 | nM | 8.34 | Inhibition of rat recombinant MAO-B expressed in baculovirus-infected insect cel... | 24955776 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31265934 | 10.1016/j.ejmech.2019.06.041 | Amine oxidase [flavin-containing] B | 6 |
| 24955776 | 10.1021/jm500729a | Amine oxidase [flavin-containing] B | 2 |
| 24955776 | 10.1021/jm500729a | Amine oxidase [flavin-containing] A | 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