Compound Detail
CHEMBL1797705
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N[C@H]1C[C@@H]1c1cccc(OCC[C@H](NC(=O)c2ccccc2)C(=O)NCc2ccccc2)c1
Basic Information
| ChEMBL ID | CHEMBL1797705 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DTPSXFMGMQOVTG-DSITVLBTSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
443.6
MW (Da)
3.39
ALogP
4
HBA
3
HBD
93.5
PSA (Ų)
0.45
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysine-specific histone demethylase 1A CHEMBL6136 | IC50 | 5.8 | 5.76 | 1600.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysine-specific histone demethylase 1A | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of partially purified LSD1 using histone H3K4Me2 peptide substrate by... | 21227703 |
| Lysine-specific histone demethylase 1A | IC50 | = | 1900.0 | nM | 5.72 | Inhibition of LSD1 (unknown origin) | 29247860 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21227703 | 10.1016/j.bmc.2010.12.024 | Lysine-specific histone demethylase 1A | 2 |
| 21227703 | 10.1016/j.bmc.2010.12.024 | HeLa | 1 |
| 21227703 | 10.1016/j.bmc.2010.12.024 | HEK293 | 1 |
| 21227703 | 10.1016/j.bmc.2010.12.024 | SH-SY5Y | 1 |
| 29247860 | 10.1016/j.ejmech.2017.12.001 | Lysine-specific histone demethylase 1A | 1 |
Data from ChEMBL 36 via Core Engine