Compound Detail
CHEMBL3330330
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Basic Information
| ChEMBL ID | CHEMBL3330330 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BDQSHNYRTCMXEA-ZVWHLABXSA-N |
| Parent Compound | CHEMBL3545673 |
| Active Moiety | CHEMBL3545673 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
175.3
MW (Da)
2.67
ALogP
1
HBA
1
HBD
26.0
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysine-specific histone demethylase 1A CHEMBL6136 | IC50 | 6.45 | 6.45 | 358.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 6.28 | 6.28 | 527.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysine-specific histone demethylase 1A | IC50 | = | 358.0 | nM | 6.45 | Inhibition of human recombinant KDM1A/CoREST expressed in Escherichia coli asses... | 25173853 |
| Amine oxidase [flavin-containing] A | IC50 | = | 527.0 | nM | 6.28 | Inhibition of human recombinant MAOA expressed in Pichia pastoris incubated for ... | 25173853 |
| Amine oxidase [flavin-containing] B | IC50 | = | 600.0 | nM | 6.22 | Inhibition of human recombinant MAOB expressed in Pichia pastoris incubated for ... | 25173853 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25173853 | 10.1016/j.ejmech.2014.08.068 | Lysine-specific histone demethylase 1A | 2 |
| 25173853 | 10.1016/j.ejmech.2014.08.068 | Amine oxidase [flavin-containing] A | 1 |
| 25173853 | 10.1016/j.ejmech.2014.08.068 | Amine oxidase [flavin-containing] B | 1 |
Data from ChEMBL 36 via Core Engine