Compound Detail
CHEMBL5591195
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CCN(c1cc(-c2ccc([C@@H]3C[C@H]3NCC3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL5591195 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QLTFOHFSLUPAAG-QWOOXDRHSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
626.8
MW (Da)
5.77
ALogP
6
HBA
3
HBD
95.7
PSA (Ų)
0.25
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysine-specific histone demethylase 1A CHEMBL6136 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| Histone-lysine N-methyltransferase EZH2 CHEMBL2189110 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 5.69 | 5.69 | 2050.0 | 1 |
| Histone-lysine N-methyltransferase EZH1 CHEMBL2189116 | IC50 | 5.42 | 5.42 | 3810.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.36 | 4.36 | 43700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysine-specific histone demethylase 1A | IC50 | = | 120.0 | nM | 6.92 | Inhibition of recombinant human LSD1 using Histone H3 as fluorometric substrate ... | 39196854 |
| Histone-lysine N-methyltransferase EZH2 | IC50 | = | 180.0 | nM | 6.75 | Inhibition of recombinant EZH2 (unknown origin) using SAM and H3 peptide as subs... | 39196854 |
| Amine oxidase [flavin-containing] A | IC50 | = | 2050.0 | nM | 5.69 | Inhibition of MAO-A (unknown origin) | 39196854 |
| Histone-lysine N-methyltransferase EZH1 | IC50 | = | 3810.0 | nM | 5.42 | Inhibition of EZH1 (unknown origin) | 39196854 |
| Unchecked | IC50 | = | 43700.0 | nM | 4.36 | Inhibition of LSD2 (unknown origin) | 39196854 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39196854 | 10.1021/acs.jmedchem.4c01250 | Lysine-specific histone demethylase 1A | 1 |
| 39196854 | 10.1021/acs.jmedchem.4c01250 | Histone-lysine N-methyltransferase EZH2 | 1 |
| 39196854 | 10.1021/acs.jmedchem.4c01250 | CWR22R | 1 |
| 39196854 | 10.1021/acs.jmedchem.4c01250 | PC-3 | 1 |
| 39196854 | 10.1021/acs.jmedchem.4c01250 | LNCaP | 1 |
| 39196854 | 10.1021/acs.jmedchem.4c01250 | Histone-lysine N-methyltransferase EZH1 | 1 |
| 39196854 | 10.1021/acs.jmedchem.4c01250 | Unchecked | 1 |
| 39196854 | 10.1021/acs.jmedchem.4c01250 | Amine oxidase [flavin-containing] A | 1 |
Data from ChEMBL 36 via Core Engine