Compound Detail
CHEMBL4871159
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Basic Information
| ChEMBL ID | CHEMBL4871159 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NHQAVYFVODYTGV-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1795981 |
| Active Moiety | CHEMBL1795981 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
282.3
MW (Da)
3.25
ALogP
3
HBA
2
HBD
64.3
PSA (Ų)
0.90
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A CHEMBL1951 | Ki | 6.3 | 6.3 | 500.0 | 1 |
| LSD1/CoREST complex CHEMBL3137262 | Ki | 5.72 | 5.72 | 1900.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | Ki | 5.13 | 5.13 | 7400.0 | 1 |
| Lysine-specific histone demethylase 1B CHEMBL4879491 | Ki | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A | Ki | = | 500.0 | nM | 6.3 | Inhibition of recombinant human MAO-A expressed in Pichia pastoris using kynuram... | 32931269 |
| LSD1/CoREST complex | Ki | = | 1900.0 | nM | 5.72 | Inhibition of human LSD1/CoREST expressed in Escherichia coli using histone H3 p... | 32931269 |
| Amine oxidase [flavin-containing] B | Ki | = | 7400.0 | nM | 5.13 | Inhibition of recombinant human MAO-B expressed in Pichia pastoris using benzyla... | 32931269 |
| Lysine-specific histone demethylase 1B | Ki | = | 20000.0 | nM | 4.7 | Inhibition of recombinant mouse LSD2 expressed in Escherichia coli using histone... | 32931269 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32931269 | 10.1021/acs.jmedchem.0c00919 | LSD1/CoREST complex | 1 |
| 32931269 | 10.1021/acs.jmedchem.0c00919 | Lysine-specific histone demethylase 1B | 1 |
| 32931269 | 10.1021/acs.jmedchem.0c00919 | Amine oxidase [flavin-containing] A | 1 |
| 32931269 | 10.1021/acs.jmedchem.0c00919 | Amine oxidase [flavin-containing] B | 1 |
Data from ChEMBL 36 via Core Engine