Compound Detail
CHEMBL4641390
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O=C(NO)c1ccc(N(Cc2cccc(C(F)(F)F)c2)C(=O)c2cccc(C(F)(F)F)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL4641390 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GXBGXAGPQGPDAS-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
482.4
MW (Da)
5.69
ALogP
3
HBA
2
HBD
69.6
PSA (Ų)
0.28
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 6.65 | 6.65 | 225.0 | 1 |
| Histone deacetylase 11 CHEMBL3310 | IC50 | 6.28 | 6.28 | 526.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 6.19 | 6.165 | 648.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 225.0 | nM | 6.65 | Inhibition of C-terminal FLAG-tagged full length human HDAC6 expressed in baculo... | 32672458 |
| Histone deacetylase 11 | IC50 | = | 526.0 | nM | 6.28 | Inhibition of N-terminal His-tagged full length human HDAC11 expressed in baculo... | 32672458 |
| Histone deacetylase 8 | IC50 | = | 648.0 | nM | 6.19 | Inhibition of N-terminal His-tagged full length human HDAC8 expressed in baculov... | 32672458 |
| Histone deacetylase 8 | IC50 | = | 727.0 | nM | 6.14 | Binding affinity to human HDAC8 pre-incubated for 10 mins before FITC-M344 addit... | 32672458 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32672458 | 10.1021/acs.jmedchem.0c01025 | Histone deacetylase 8 | 2 |
| 32672458 | 10.1021/acs.jmedchem.0c01025 | Histone deacetylase 3 | 1 |
| 32672458 | 10.1021/acs.jmedchem.0c01025 | Histone deacetylase 6 | 1 |
| 32672458 | 10.1021/acs.jmedchem.0c01025 | Histone deacetylase 11 | 1 |
Data from ChEMBL 36 via Core Engine