Compound Detail
CHEMBL4066708
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Basic Information
| ChEMBL ID | CHEMBL4066708 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZQZRVLFBPXQREF-UHFFFAOYSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
300.4
MW (Da)
3.64
ALogP
4
HBA
1
HBD
43.3
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.54
Ki 1 meas. best 4.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LSD1/CoREST complex CHEMBL3137262 | IC50 | 5.54 | 4.9625 | 2900.0 | 4 |
| Lysine-specific histone demethylase 1A CHEMBL6136 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
| LSD1/CoREST complex CHEMBL3137262 | Ki | 4.37 | 4.37 | 43000.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 4.25 | 4.25 | 56800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LSD1/CoREST complex | IC50 | = | 2900.0 | nM | 5.54 | Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia co... | 28186755 |
| Lysine-specific histone demethylase 1A | IC50 | = | 2900.0 | nM | 5.54 | Inhibition of LSD1 (unknown origin) | 34915312 |
| LSD1/CoREST complex | IC50 | = | 13400.0 | nM | 4.87 | Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia co... | 28186755 |
| LSD1/CoREST complex | IC50 | = | 13400.0 | nM | 4.87 | Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia co... | 28186757 |
| LSD1/CoREST complex | IC50 | = | 27100.0 | nM | 4.57 | Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia co... | 28186755 |
| LSD1/CoREST complex | Ki | = | 43000.0 | nM | 4.37 | Non-competitive inhibition of recombinant human KDM1A/CoREST complex expressed i... | 28186755 |
| Amine oxidase [flavin-containing] B | IC50 | = | 56800.0 | nM | 4.25 | Inhibition of recombinant human MAOB incubated for 15 mins measured after 30 min... | 28186755 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28186755 | 10.1021/acs.jmedchem.6b01018 | LSD1/CoREST complex | 8 |
| 28186755 | 10.1021/acs.jmedchem.6b01018 | Lysine-specific histone demethylase 2 | 1 |
| 28186755 | 10.1021/acs.jmedchem.6b01018 | Amine oxidase [flavin-containing] A | 1 |
| 28186755 | 10.1021/acs.jmedchem.6b01018 | Amine oxidase [flavin-containing] B | 1 |
| 28186757 | 10.1021/acs.jmedchem.6b01019 | LSD1/CoREST complex | 1 |
| 34915312 | 10.1016/j.ejmech.2021.114042 | Lysine-specific histone demethylase 1A | 1 |
Data from ChEMBL 36 via Core Engine