Compound Detail
CHEMBL4067480
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Basic Information
| ChEMBL ID | CHEMBL4067480 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LLFKETNCAMHDIE-VMPITWQZSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
412.8
MW (Da)
3.85
ALogP
3
HBA
3
HBD
78.4
PSA (Ų)
0.38
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.76 | 7.76 | 17.4 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.25 | 7.25 | 56.8 | 1 |
| U-937 CHEMBL612794 | IC50 | 5.97 | 5.97 | 1060.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.54 | 5.54 | 2850.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 17.39 | nM | 7.76 | Inhibition of HDAC6 (unknown origin) preincubated for 15 mins followed by substr... | 28419930 |
| Histone deacetylase 1 | IC50 | = | 56.84 | nM | 7.25 | Inhibition of HDAC1 (unknown origin) preincubated for 15 mins followed by substr... | 28419930 |
| U-937 | IC50 | = | 1060.0 | nM | 5.97 | Antiproliferative activity against human U937 cells after 72 hrs by MTT assay | 28419930 |
| K562 | IC50 | = | 2850.0 | nM | 5.54 | Antiproliferative activity against human K562 cells after 72 hrs by MTT assay | 28419930 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28419930 | 10.1016/j.ejmech.2017.04.017 | U-937 | 17 |
| 28419930 | 10.1016/j.ejmech.2017.04.017 | Salmonella typhimurium | 4 |
| 28419930 | 10.1016/j.ejmech.2017.04.017 | Unchecked | 3 |
| 28419930 | 10.1016/j.ejmech.2017.04.017 | DNA (cytosine-5)-methyltransferase 1 | 2 |
| 28419930 | 10.1016/j.ejmech.2017.04.017 | DNMT3A2/3L complex | 1 |
| 28419930 | 10.1016/j.ejmech.2017.04.017 | DNMT3B-DNMT3L complex | 1 |
| 28419930 | 10.1016/j.ejmech.2017.04.017 | Histone deacetylase 1 | 1 |
| 28419930 | 10.1016/j.ejmech.2017.04.017 | Histone deacetylase 6 | 1 |
| 28419930 | 10.1016/j.ejmech.2017.04.017 | K562 | 1 |
Data from ChEMBL 36 via Core Engine