Compound Detail
CHEMBL3416431
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Basic Information
| ChEMBL ID | CHEMBL3416431 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VKBNZZXUIASQRX-CTHHTMFSSA-N |
| Parent Compound | CHEMBL3546853 |
| Active Moiety | CHEMBL3546853 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
252.3
MW (Da)
2.75
ALogP
2
HBA
2
HBD
55.1
PSA (Ų)
0.88
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysine-specific histone demethylase 1A CHEMBL6136 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 4.72 | 4.72 | 19170.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysine-specific histone demethylase 1A | IC50 | = | 26.0 | nM | 7.58 | Inhibition of human recombinant LSD1 expressed in Escherichia coli using methyla... | 25768700 |
| Amine oxidase [flavin-containing] A | IC50 | = | 37.0 | nM | 7.43 | Inhibition of human recombinant MAOA expressed in Pichia pastoris incubated for ... | 25768700 |
| Amine oxidase [flavin-containing] B | IC50 | = | 19170.0 | nM | 4.72 | Inhibition of human recombinant MAOB expressed in Pichia pastoris incubated for ... | 25768700 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25768700 | 10.1016/j.ejmech.2015.02.060 | Lysine-specific histone demethylase 1A | 3 |
| 25768700 | 10.1016/j.ejmech.2015.02.060 | Amine oxidase [flavin-containing] B | 1 |
| 25768700 | 10.1016/j.ejmech.2015.02.060 | Amine oxidase [flavin-containing] A | 1 |
| 25768700 | 10.1016/j.ejmech.2015.02.060 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine