Compound Detail
CHEMBL2169917
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Basic Information
| ChEMBL ID | CHEMBL2169917 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DSGOLESVOJUGOK-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
347.4
MW (Da)
2.81
ALogP
4
HBA
2
HBD
92.2
PSA (Ų)
0.72
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysine-specific demethylase 4E CHEMBL1293226 | IC50 | 6.96 | 6.96 | 110.0 | 3 |
| Lysine-specific demethylase 5B CHEMBL3774295 | IC50 | 5.26 | 5.26 | 5500.0 | 1 |
| Lysine-specific demethylase 5A CHEMBL2424504 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
| Lysine-specific demethylase 5C CHEMBL2163176 | IC50 | 4.38 | 4.38 | 42000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysine-specific demethylase 4E | IC50 | = | 110.0 | nM | 6.96 | Inhibition of JMJD2E catalytic domain by mass spectrophotometric analysis | 22975593 |
| Lysine-specific demethylase 4E | IC50 | = | 110.0 | nM | 6.96 | Inhibition of JMJD2E (unknown origin) | - |
| Lysine-specific demethylase 4E | IC50 | = | 110.0 | nM | 6.96 | Inhibition of KDM4E (unknown origin) | 32883639 |
| Lysine-specific demethylase 5B | IC50 | = | 5500.0 | nM | 5.26 | Inhibition of N-terminal his6-tagged human KDM5B (1 to 769 residues) expressed i... | 34555614 |
| Lysine-specific demethylase 5A | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of N-terminal his6-tagged human KDM5A (1 to 797 residues) expressed i... | 34555614 |
| Lysine-specific demethylase 5C | IC50 | = | 42000.0 | nM | 4.38 | Inhibition of N-terminal his6-tagged human KDM5C (1 to 839 residues) expressed i... | 34555614 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22975593 | 10.1016/j.ejmech.2012.08.010 | Lysine-specific demethylase 4E | 1 |
| - | 10.1039/C1MD00199J | Lysine-specific demethylase 4E | 1 |
| 32883639 | 10.1016/j.ejmech.2020.112760 | Lysine-specific demethylase 4E | 1 |
| 34555614 | 10.1016/j.ejmech.2021.113855 | Lysine-specific demethylase 5B | 1 |
| 34555614 | 10.1016/j.ejmech.2021.113855 | Lysine-specific demethylase 5A | 1 |
| 34555614 | 10.1016/j.ejmech.2021.113855 | A549 | 1 |
| 34555614 | 10.1016/j.ejmech.2021.113855 | Lysine-specific demethylase 5C | 1 |
Data from ChEMBL 36 via Core Engine