Compound Detail
CHEMBL4210396
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O=C(NO)c1ccc(C(=O)Nc2n[nH]c3cc(-c4cccc(OC(F)(F)F)c4)ccc23)cc1
Basic Information
| ChEMBL ID | CHEMBL4210396 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQIUCBUCSPQEJO-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
456.4
MW (Da)
4.50
ALogP
5
HBA
4
HBD
116.3
PSA (Ų)
0.26
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 6.66 | 6.66 | 218.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 218.0 | nM | 6.66 | Inhibition of HDAC6 (unknown origin) preincubated for 10 mins followed by Ac-Leu... | 29317150 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29317150 | 10.1016/j.bmc.2017.12.041 | Histone deacetylase 6 | 2 |
| 29317150 | 10.1016/j.bmc.2017.12.041 | MCF7 | 1 |
| 29317150 | 10.1016/j.bmc.2017.12.041 | Histone deacetylase 1 | 1 |
| 29317150 | 10.1016/j.bmc.2017.12.041 | Histone deacetylase 8 | 1 |
Data from ChEMBL 36 via Core Engine