Compound Detail
CHEMBL5204694
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Basic Information
| ChEMBL ID | CHEMBL5204694 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HVCMETJEVAIXSI-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
528.7
MW (Da)
5.24
ALogP
8
HBA
2
HBD
74.8
PSA (Ų)
0.26
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.67
Kd 1 meas. best 7.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LSD1/CoREST complex CHEMBL3137262 | Kd | 7.08 | 7.08 | 84.0 | 1 |
| LSD1/CoREST complex CHEMBL3137262 | Ki | 6.67 | 6.67 | 212.0 | 1 |
| Histone-lysine N-methyltransferase EHMT2 CHEMBL6032 | Ki | 5.51 | 5.51 | 3100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LSD1/CoREST complex | Kd | = | 84.0 | nM | 7.08 | Binding affinity to human LSD1/CoREST assessed as dissociation constant by compe... | 35525212 |
| LSD1/CoREST complex | Ki | = | 212.0 | nM | 6.67 | Inhibition of human LSD1/CoREST using histone H3 peptide as substrate by fluores... | 35525212 |
| Histone-lysine N-methyltransferase EHMT2 | Ki | = | 3100.0 | nM | 5.51 | Inhibition of G9a (unknown origin) assessed as reduction in substrate methylatio... | 35525212 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35525212 | 10.1016/j.ejmech.2022.114410 | LSD1/CoREST complex | 2 |
| 35525212 | 10.1016/j.ejmech.2022.114410 | Histone-lysine N-methyltransferase EHMT2 | 1 |
Data from ChEMBL 36 via Core Engine