Compound Detail
CHEMBL5440160
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Cc1ccc(-c2cc(C(=O)NCc3ccc(C(=O)NO)cc3)cnc2-c2ccc(C)cc2F)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL5440160 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MRYMTBGEMJLVPK-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
487.5
MW (Da)
5.36
ALogP
4
HBA
3
HBD
91.3
PSA (Ų)
0.25
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.18 | 7.18 | 66.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 66.07 | nM | 7.18 | Inhibition of C-terminal FLAG tagged recombinant human HDAC1 expressed in Sf9 ce... | 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