Compound Detail
CHEMBL4176756
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Basic Information
| ChEMBL ID | CHEMBL4176756 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XLRHPTGCSRKMLO-CRPIZTHCSA-N |
| Parent Compound | CHEMBL4301821 |
| Active Moiety | CHEMBL4301821 |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
242.4
MW (Da)
2.18
ALogP
2
HBA
2
HBD
38.0
PSA (Ų)
0.83
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.19
EC50 1 meas. best 8.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysine-specific histone demethylase 1A CHEMBL6136 | EC50 | 8.35 | 8.35 | 4.5 | 1 |
| Lysine-specific histone demethylase 1A CHEMBL6136 | IC50 | 8.19 | 8.19 | 6.4 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Lysine-specific histone demethylase 2 CHEMBL1938208 | IC50 | 5.35 | 5.35 | 4510.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysine-specific histone demethylase 1A | EC50 | = | 4.5 | nM | 8.35 | Inhibition of LSD1 in human MV-4-11 cells assessed as increase in CD86 mRNA expr... | 29031059 |
| Lysine-specific histone demethylase 1A | IC50 | = | 6.4 | nM | 8.19 | Inhibition of human recombinant N-terminal His/GST-tagged LSD1 (172 to 852 resid... | 29031059 |
| MV4-11 | IC50 | = | 200.0 | nM | 6.7 | Antiproliferative activity against human MV4-11 cells after 10 days by MTS assay | 29031059 |
| Lysine-specific histone demethylase 2 | IC50 | = | 4510.0 | nM | 5.35 | Inhibition of human full length LSD2 using biotin-labeled H3K4me2 (1 to 24 resid... | 29031059 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29031059 | 10.1016/j.ejmech.2017.09.073 | Lysine-specific histone demethylase 1A | 4 |
| 29031059 | 10.1016/j.ejmech.2017.09.073 | MV4-11 | 2 |
| 29031059 | 10.1016/j.ejmech.2017.09.073 | RPMI-8226 | 2 |
| 29031059 | 10.1016/j.ejmech.2017.09.073 | Amine oxidase [flavin-containing] A | 1 |
| 29031059 | 10.1016/j.ejmech.2017.09.073 | Amine oxidase [flavin-containing] B | 1 |
| 29031059 | 10.1016/j.ejmech.2017.09.073 | Lysine-specific histone demethylase 2 | 1 |
Data from ChEMBL 36 via Core Engine