Compound Detail
CHEMBL5290398
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Basic Information
| ChEMBL ID | CHEMBL5290398 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OVNOBEWSTIRPLG-UHFFFAOYSA-N |
2
Targets
5
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
418.6
MW (Da)
4.07
ALogP
6
HBA
2
HBD
56.3
PSA (Ų)
0.51
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.38
Kd 2 meas. best 6.42
Ki 1 meas. best 5.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysine-specific histone demethylase 1A CHEMBL6136 | Kd | 6.42 | 6.42 | 385.0 | 2 |
| Lysine-specific histone demethylase 1A CHEMBL6136 | Ki | 5.97 | 5.97 | 1059.0 | 1 |
| Histone-lysine N-methyltransferase EHMT2 CHEMBL6032 | IC50 | 4.38 | 4.38 | 41300.0 | 1 |
| Lysine-specific histone demethylase 1A CHEMBL6136 | IC50 | 4.38 | 4.38 | 41300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysine-specific histone demethylase 1A | Kd | = | 385.0 | nM | 6.42 | Binding affinity to LSD1 (unknown origin) assessed as dissociation constant by f... | 34107385 |
| Lysine-specific histone demethylase 1A | Kd | = | 385.0 | nM | 6.42 | Binding affinity to LSD1 (unknown origin) assessed as dissociation constant | 38401457 |
| Lysine-specific histone demethylase 1A | Ki | = | 1059.0 | nM | 5.97 | Binding affinity to LSD1 (unknown origin) assessed as inhibition constant | 38401457 |
| Lysine-specific histone demethylase 1A | IC50 | = | 41300.0 | nM | 4.38 | Inhibition of human LSD1 (unknown orgin) | 34107385 |
| Histone-lysine N-methyltransferase EHMT2 | IC50 | = | 41300.0 | nM | 4.38 | Inhibition of human G9a expressed in HEK293 cells | 38401457 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34107385 | 10.1016/j.ejmech.2021.113588 | Lysine-specific histone demethylase 1A | 3 |
| 38401457 | 10.1016/j.bmc.2024.117651 | Lysine-specific histone demethylase 1A | 2 |
| 38401457 | 10.1016/j.bmc.2024.117651 | Histone-lysine N-methyltransferase EHMT2 | 1 |
Data from ChEMBL 36 via Core Engine