Compound Detail
CHEMBL3590431
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Basic Information
| ChEMBL ID | CHEMBL3590431 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WDUQFPXYBMNXMV-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
372.6
MW (Da)
4.31
ALogP
4
HBA
2
HBD
81.1
PSA (Ų)
0.21
QED
0
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysine-specific demethylase 5A CHEMBL2424504 | IC50 | 5.51 | 5.51 | 3100.0 | 1 |
| Histone lysine demethylase PHF8 CHEMBL1938212 | IC50 | 4.62 | 4.62 | 24000.0 | 1 |
| Lysine-specific demethylase 4C CHEMBL6175 | IC50 | 4.08 | 4.08 | 83000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysine-specific demethylase 5A | IC50 | = | 3100.0 | nM | 5.51 | Inhibition of JARID1A (unknown origin) using biotinylated H3K9mel peptide after ... | 26101571 |
| Histone lysine demethylase PHF8 | IC50 | = | 24000.0 | nM | 4.62 | Inhibition of JHDM1F (unknown origin) using H3K9mel peptide | 26101571 |
| Lysine-specific demethylase 4C | IC50 | = | 83000.0 | nM | 4.08 | Inhibition of JMJD2C (unknown origin) using H3K9mel peptide | 26101571 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26101571 | 10.1021/acsmedchemlett.5b00083 | Lysine-specific demethylase 4C | 1 |
| 26101571 | 10.1021/acsmedchemlett.5b00083 | Lysine-specific demethylase 5A | 1 |
| 26101571 | 10.1021/acsmedchemlett.5b00083 | Lysine-specific demethylase 3A | 1 |
| 26101571 | 10.1021/acsmedchemlett.5b00083 | Histone lysine demethylase PHF8 | 1 |
Data from ChEMBL 36 via Core Engine