Compound Detail
CHEMBL3780542
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Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccc(N3CCOCC3)c(NC(=O)OCc3ccccc3)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL3780542 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZJCLOPWIBMPEKA-KZDWWKKTSA-N |
| Parent Compound | CHEMBL3782113 |
| Active Moiety | CHEMBL3782113 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
486.6
MW (Da)
4.34
ALogP
6
HBA
3
HBD
105.9
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LSD1/CoREST complex CHEMBL3137262 | IC50 | 7.21 | 7.21 | 61.4 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 6.71 | 6.71 | 193.1 | 1 |
| Lysine-specific histone demethylase 2 CHEMBL1938208 | IC50 | 5.24 | 5.24 | 5700.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 4.2 | 4.2 | 62900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LSD1/CoREST complex | IC50 | = | 61.4 | nM | 7.21 | Inhibition of human recombinant KDM1A/CoREST expressed in Escherichia coli using... | 26702542 |
| Amine oxidase [flavin-containing] A | IC50 | = | 193.1 | nM | 6.71 | Inhibition of human recombinant MAOA expressed in Pichia pastoris preincubated f... | 26702542 |
| Lysine-specific histone demethylase 2 | IC50 | = | 5700.0 | nM | 5.24 | Inhibition of KDM1B (unknown origin) | 26702542 |
| Amine oxidase [flavin-containing] B | IC50 | = | 62900.0 | nM | 4.2 | Inhibition of human recombinant MAOB expressed in Pichia pastoris preincubated f... | 26702542 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26702542 | 10.1021/acs.jmedchem.5b01209 | Lysine-specific histone demethylase 1A | 2 |
| 26702542 | 10.1021/acs.jmedchem.5b01209 | NON-PROTEIN TARGET | 2 |
| 26702542 | 10.1021/acs.jmedchem.5b01209 | LSD1/CoREST complex | 1 |
| 26702542 | 10.1021/acs.jmedchem.5b01209 | Amine oxidase [flavin-containing] A | 1 |
| 26702542 | 10.1021/acs.jmedchem.5b01209 | Amine oxidase [flavin-containing] B | 1 |
| 26702542 | 10.1021/acs.jmedchem.5b01209 | Lysine-specific histone demethylase 2 | 1 |
Data from ChEMBL 36 via Core Engine