Compound Detail
CHEMBL5205888
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Basic Information
| ChEMBL ID | CHEMBL5205888 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WSTWBRPVKJXEBR-UHFFFAOYSA-N |
3
Targets
6
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
488.6
MW (Da)
3.82
ALogP
9
HBA
2
HBD
101.1
PSA (Ų)
0.51
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.26
Ki 2 meas. best 6.69
Kd 1 meas. best 7.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LSD1/CoREST complex CHEMBL3137262 | Kd | 7.09 | 7.09 | 82.0 | 1 |
| LSD1/CoREST complex CHEMBL3137262 | Ki | 6.69 | 6.69 | 205.0 | 1 |
| THP-1 CHEMBL614245 | IC50 | 6.26 | 6.1567 | 550.0 | 3 |
| Histone-lysine N-methyltransferase EHMT2 CHEMBL6032 | Ki | 4.33 | 4.33 | 46900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LSD1/CoREST complex | Kd | = | 82.0 | nM | 7.09 | Binding affinity to human LSD1/CoREST assessed as dissociation constant by compe... | 35525212 |
| LSD1/CoREST complex | Ki | = | 205.0 | nM | 6.69 | Inhibition of human LSD1/CoREST using histone H3 peptide as substrate by fluores... | 35525212 |
| THP-1 | IC50 | = | 550.0 | nM | 6.26 | Antiproliferative activity against human THP-1 cells assessed as inhibition of c... | 35525212 |
| THP-1 | IC50 | = | 710.0 | nM | 6.15 | Antiproliferative activity against human THP-1 cells assessed as inhibition of c... | 35525212 |
| THP-1 | IC50 | = | 870.0 | nM | 6.06 | Antiproliferative activity against human THP-1 cells assessed as inhibition of c... | 35525212 |
| Histone-lysine N-methyltransferase EHMT2 | Ki | = | 46900.0 | nM | 4.33 | 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 | THP-1 | 3 |
| 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