Compound Detail
CHEMBL375966
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Basic Information
| ChEMBL ID | CHEMBL375966 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JXHKUYQCEJILEI-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
220.3
MW (Da)
3.74
ALogP
1
HBA
1
HBD
28.7
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.0
EC50 1 meas. best 4.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A CHEMBL3254 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2756 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Yellow fever virus CHEMBL613731 | EC50 | 4.36 | 4.36 | 44000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A | IC50 | = | 1.0 | nM | 9.0 | Inhibition of MAO-A in bovine brain mitochondria by fluorimetric method | 17266193 |
| Amine oxidase [flavin-containing] B | IC50 | = | 10.0 | nM | 8.0 | Inhibition of MAO-B in bovine brain mitochondria fluorimetric method | 17266193 |
| Yellow fever virus | EC50 | = | 44000.0 | nM | 4.36 | Antiviral activity against IRES-luciferase tagged Yellow fever virus in BHK15 ce... | 18610998 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30108736 | 10.1039/C7MD00440K | Candida albicans | 22 |
| 30108736 | 10.1039/C7MD00440K | Unchecked | 9 |
| 18610998 | 10.1021/jm800412d | ADMET | 2 |
| 23518278 | 10.1016/j.bmcl.2013.02.052 | Unchecked | 2 |
| 26899595 | 10.1016/j.bmc.2016.01.042 | Polyunsaturated fatty acid lipoxygenase ALOX15 | 2 |
| 17266193 | 10.1021/jm060868l | Unchecked | 1 |
| 17266193 | 10.1021/jm060868l | Amine oxidase [flavin-containing] B | 1 |
| 17266193 | 10.1021/jm060868l | Amine oxidase [flavin-containing] A | 1 |
| 18610998 | 10.1021/jm800412d | Yellow fever virus | 1 |
Data from ChEMBL 36 via Core Engine