Compound Detail
CHEMBL3775668
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Basic Information
| ChEMBL ID | CHEMBL3775668 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XIVQRYFYMNIDET-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
406.5
MW (Da)
2.99
ALogP
7
HBA
1
HBD
79.7
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysine-specific demethylase 5B CHEMBL3774295 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
| Lysine-specific demethylase 4B CHEMBL3313832 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
| Lysine-specific demethylase 5C CHEMBL2163176 | IC50 | 7.34 | 7.34 | 46.0 | 1 |
| Lysine-specific demethylase 4A CHEMBL5896 | IC50 | 6.84 | 6.84 | 143.0 | 1 |
| Lysine-specific demethylase 2A CHEMBL1938210 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| Lysine-specific demethylase 3A CHEMBL1938209 | IC50 | 5.08 | 5.08 | 8300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysine-specific demethylase 5B | IC50 | = | 26.0 | nM | 7.58 | Inhibition of KDM5B (unknown origin) using biotin-H3K4me3 as substrate preincuba... | 26741168 |
| Lysine-specific demethylase 4B | IC50 | = | 29.0 | nM | 7.54 | Inhibition of recombinant human N-terminal GST-tagged KDM4B (1 to 500 residues) ... | 26741168 |
| Lysine-specific demethylase 5C | IC50 | = | 46.0 | nM | 7.34 | Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincuba... | 26741168 |
| Lysine-specific demethylase 4A | IC50 | = | 143.0 | nM | 6.84 | Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in... | 26741168 |
| Lysine-specific demethylase 2A | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of KDM2A (unknown origin) using biotin-H3K36me2 (28 to 48 residues) a... | 26741168 |
| Lysine-specific demethylase 3A | IC50 | = | 8300.0 | nM | 5.08 | Inhibition of KDM3A (unknown origin) using biotin-H3K9me2 (1 to 21 residues) as ... | 26741168 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26741168 | 10.1021/acs.jmedchem.5b01635 | ADMET | 4 |
| 26741168 | 10.1021/acs.jmedchem.5b01635 | Lysine-specific demethylase 4A | 1 |
| 26741168 | 10.1021/acs.jmedchem.5b01635 | Lysine-specific demethylase 4B | 1 |
| 26741168 | 10.1021/acs.jmedchem.5b01635 | Lysine-specific demethylase 5B | 1 |
| 26741168 | 10.1021/acs.jmedchem.5b01635 | Lysine-specific demethylase 5C | 1 |
| 26741168 | 10.1021/acs.jmedchem.5b01635 | Lysine-specific demethylase 2A | 1 |
| 26741168 | 10.1021/acs.jmedchem.5b01635 | Lysine-specific demethylase 3A | 1 |
| 26741168 | 10.1021/acs.jmedchem.5b01635 | Lysine-specific demethylase 6B | 1 |
| 26741168 | 10.1021/acs.jmedchem.5b01635 | Aldehyde oxidase | 1 |
Data from ChEMBL 36 via Core Engine