Compound Detail
CHEMBL5413316
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Basic Information
| ChEMBL ID | CHEMBL5413316 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RBVBJTJVVRISMW-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
375.4
MW (Da)
3.41
ALogP
4
HBA
3
HBD
91.3
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 8.14 | 8.14 | 7.2 | 1 |
| THP-1 CHEMBL614245 | IC50 | 5.76 | 5.76 | 1750.0 | 1 |
| Lysine-specific histone demethylase 1A CHEMBL6136 | IC50 | 5.37 | 5.37 | 4290.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 7.18 | nM | 8.14 | Inhibition of C-terminal FLAG tagged recombinant human HDAC1 expressed in Sf9 ce... | 37086699 |
| THP-1 | IC50 | = | 1750.0 | nM | 5.76 | Antiproliferative activity against human THP-1 cells assessed as inhibition of c... | 37086699 |
| Lysine-specific histone demethylase 1A | IC50 | = | 4290.0 | nM | 5.37 | Inhibition of recombinant LSD1 (unknown origin) using H3K4me2 as a substrate by ... | 37086699 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37086699 | 10.1016/j.ejmech.2023.115367 | Lysine-specific histone demethylase 1A | 1 |
| 37086699 | 10.1016/j.ejmech.2023.115367 | Histone deacetylase 1 | 1 |
| 37086699 | 10.1016/j.ejmech.2023.115367 | THP-1 | 1 |
Data from ChEMBL 36 via Core Engine