Compound Detail
CHEMBL5407953
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O=C(NO)c1ccc(CNC(=O)c2cc(-c3ccc(N4CCOCC4)cc3)cc3[nH]ccc23)cc1
Basic Information
| ChEMBL ID | CHEMBL5407953 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UPLGZSBFZVNPLL-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
470.5
MW (Da)
3.72
ALogP
5
HBA
4
HBD
106.7
PSA (Ų)
0.25
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 8.47 | 8.47 | 3.4 | 1 |
| THP-1 CHEMBL614245 | IC50 | 5.28 | 5.28 | 5200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 3.4 | nM | 8.47 | Inhibition of C-terminal FLAG tagged recombinant human HDAC1 expressed in Sf9 ce... | 37086699 |
| THP-1 | IC50 | = | 5200.0 | nM | 5.28 | Antiproliferative activity against human THP-1 cells assessed as inhibition of c... | 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