Compound Detail
CHEMBL4755061
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CC(C)Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2[nH]c(C(=O)NCCCCCCC(=O)NO)cc12
Basic Information
| ChEMBL ID | CHEMBL4755061 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZPZTZOURCDUBLM-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
526.6
MW (Da)
3.73
ALogP
7
HBA
5
HBD
145.7
PSA (Ų)
0.14
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 8.27 | 8.27 | 5.4 | 1 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 8.22 | 7.875 | 6.0 | 2 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.71 | 7.71 | 19.4 | 1 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 7.44 | 7.44 | 36.4 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 7.0 | 7.0 | 99.6 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 5.4 | nM | 8.27 | Inhibition of HDAC6 (unknown origin) by fluorescence based assay | 33077265 |
| Bromodomain-containing protein 4 | IC50 | = | 6.0 | nM | 8.22 | Inhibition of His-tagged BRD4 bromodomain 2 (unknown origin) using [Lys (5,8,12,... | 33077265 |
| Histone deacetylase 1 | IC50 | = | 19.4 | nM | 7.71 | Inhibition of HDAC1 (unknown origin) by fluorescence based assay | 33077265 |
| Bromodomain-containing protein 4 | IC50 | = | 29.5 | nM | 7.53 | Inhibition of His-tagged BRD4 bromodomain 1 (unknown origin) using [Lys (5,8,12,... | 33077265 |
| Histone deacetylase 3 | IC50 | = | 36.4 | nM | 7.44 | Inhibition of HDAC3 (unknown origin) by fluorescence based assay | 33077265 |
| Histone deacetylase 8 | IC50 | = | 99.6 | nM | 7.0 | Inhibition of HDAC8 (unknown origin) by fluorescence based assay | 33077265 |
| MV4-11 | IC50 | = | 160.0 | nM | 6.8 | Antiproliferative activity against human MV4-11 cells assessed as cell viability... | 33077265 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33077265 | 10.1016/j.ejmech.2020.112868 | Bromodomain-containing protein 4 | 3 |
| 33077265 | 10.1016/j.ejmech.2020.112868 | MV4-11 | 3 |
| 33077265 | 10.1016/j.ejmech.2020.112868 | Histone deacetylase 1 | 2 |
| 33077265 | 10.1016/j.ejmech.2020.112868 | Histone deacetylase 6 | 2 |
| 33077265 | 10.1016/j.ejmech.2020.112868 | Histone deacetylase 3 | 1 |
| 33077265 | 10.1016/j.ejmech.2020.112868 | Histone deacetylase 4 | 1 |
| 33077265 | 10.1016/j.ejmech.2020.112868 | Histone deacetylase 8 | 1 |
| 33077265 | 10.1016/j.ejmech.2020.112868 | Histone deacetylase 11 | 1 |
Data from ChEMBL 36 via Core Engine