Compound Detail
CHEMBL4090002
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Basic Information
| ChEMBL ID | CHEMBL4090002 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NMUJNKCEYQHYGT-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
475.6
MW (Da)
5.54
ALogP
6
HBA
1
HBD
55.7
PSA (Ų)
0.38
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LSD1/CoREST complex CHEMBL3137262 | IC50 | 6.36 | 6.36 | 440.0 | 2 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 5.12 | 5.12 | 7600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LSD1/CoREST complex | IC50 | = | 440.0 | nM | 6.36 | Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia co... | 28186755 |
| LSD1/CoREST complex | IC50 | = | 440.0 | nM | 6.36 | Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia co... | 28186757 |
| Amine oxidase [flavin-containing] B | IC50 | = | 7600.0 | nM | 5.12 | 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 | Lysine-specific histone demethylase 1A | 2 |
| 28186755 | 10.1021/acs.jmedchem.6b01018 | THP-1 | 2 |
| 28186755 | 10.1021/acs.jmedchem.6b01018 | Lysine-specific histone demethylase 2 | 1 |
| 28186755 | 10.1021/acs.jmedchem.6b01018 | LSD1/CoREST complex | 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 |
Data from ChEMBL 36 via Core Engine