Compound Detail
CHEMBL4129540
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Basic Information
| ChEMBL ID | CHEMBL4129540 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PXOYAAYHENLPHG-UHFFFAOYSA-M |
| Parent Compound | CHEMBL3786426 |
| Active Moiety | CHEMBL3786426 |
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
646.3
MW (Da)
6.69
ALogP
3
HBA
0
HBD
39.4
PSA (Ų)
0.11
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 10 meas. best 4.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysine-specific demethylase 7A CHEMBL2163177 | IC50 | 4.8 | 4.55 | 16000.0 | 2 |
| Lysine-specific demethylase 5A CHEMBL2424504 | IC50 | 4.58 | 4.4075 | 26000.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysine-specific demethylase 7A | IC50 | = | 16000.0 | nM | 4.8 | Displacement of C-terminally biotinylated-H3K4me3 (1 to 21 residues) peptide fro... | 29764755 |
| Lysine-specific demethylase 5A | IC50 | = | 26000.0 | nM | 4.58 | Inhibition of recombinant HQ5-Halo-tagged JARID1A PHD3 finger domain (unknown or... | 28478342 |
| Lysine-specific demethylase 5A | IC50 | = | 27000.0 | nM | 4.57 | Inhibition of KDM5A (L88 to G353 residues) ARID/PHD1/2/3 deletion mutant (unknow... | 29764755 |
| Lysine-specific demethylase 5A | IC50 | = | 41000.0 | nM | 4.39 | Displacement of H3K4me3 binding to Halo-tagged GST-fused KDM5A PHD3 domain (unkn... | 29764755 |
| Lysine-specific demethylase 7A | IC50 | = | 50000.0 | nM | 4.3 | Displacement of C-terminally biotinylated-H3K4me3 (1 to 21 residues) peptide fro... | 29764755 |
| Lysine-specific demethylase 5A | IC50 | = | 82000.0 | nM | 4.09 | Inhibition of KDM5A (M1 to L801 residues) PHD2/3 deletion mutant (unknown origin... | 29764755 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29764755 | 10.1016/j.bmc.2018.03.030 | Lysine-specific demethylase 5A | 4 |
| 29764755 | 10.1016/j.bmc.2018.03.030 | Lysine-specific demethylase 7A | 3 |
| 29764755 | 10.1016/j.bmc.2018.03.030 | Histone lysine demethylase PHF8 | 3 |
| 29764755 | 10.1016/j.bmc.2018.03.030 | Lysine-specific demethylase PHF2 | 1 |
| 29764755 | 10.1016/j.bmc.2018.03.030 | Unchecked | 1 |
| 28478342 | 10.1016/j.ejmech.2017.04.047 | Lysine-specific demethylase 5A | 1 |
Data from ChEMBL 36 via Core Engine