Compound Detail
CHEMBL4086085
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Basic Information
| ChEMBL ID | CHEMBL4086085 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LPJNTVSJHIVUNB-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
272.4
MW (Da)
2.46
ALogP
3
HBA
1
HBD
32.3
PSA (Ų)
0.86
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.3
Ki 1 meas. best 4.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LSD1/CoREST complex CHEMBL3137262 | IC50 | 5.3 | 4.8233 | 5000.0 | 3 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 4.37 | 4.37 | 42500.0 | 1 |
| LSD1/CoREST complex CHEMBL3137262 | Ki | 4.32 | 4.32 | 48400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LSD1/CoREST complex | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia co... | 28186755 |
| LSD1/CoREST complex | IC50 | = | 8100.0 | nM | 5.09 | Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia co... | 28186755 |
| Amine oxidase [flavin-containing] B | IC50 | = | 42500.0 | nM | 4.37 | Inhibition of recombinant human MAOB incubated for 15 mins measured after 30 min... | 28186755 |
| LSD1/CoREST complex | Ki | = | 48400.0 | nM | 4.32 | Competitive inhibition of recombinant human KDM1A/CoREST complex expressed in Es... | 28186755 |
| LSD1/CoREST complex | IC50 | = | 82400.0 | nM | 4.08 | Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia co... | 28186755 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28186755 | 10.1021/acs.jmedchem.6b01018 | LSD1/CoREST complex | 7 |
| 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 |
Data from ChEMBL 36 via Core Engine