Compound Detail
CHEMBL406734
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Basic Information
| ChEMBL ID | CHEMBL406734 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UPYGSQPRAHMDPD-HNNXBMFYSA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
429.3
MW (Da)
2.50
ALogP
5
HBA
3
HBD
104.7
PSA (Ų)
0.22
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 5.77 | 5.77 | 1690.0 | 1 |
| Jurkat CHEMBL397 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Histone deacetylase 1 CHEMBL2915 | IC50 | 5.5 | 5.5 | 3190.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.3 | 5.3 | 4980.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 4.64 | 4.64 | 22860.0 | 1 |
| SQ20B CHEMBL614939 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 1690.0 | nM | 5.77 | Inhibition of FLAG-tagged HDAC6 expressed in human 293T cells | 18054239 |
| Jurkat | IC50 | = | 3000.0 | nM | 5.52 | Cytotoxicity against human Jurkat cells after 48 hrs by One aqueous proliferatio... | 18054239 |
| Histone deacetylase 1 | IC50 | = | 3190.0 | nM | 5.5 | Inhibition of HDAC1 in rat liver extract | 18054239 |
| Unchecked | IC50 | = | 4980.0 | nM | 5.3 | Inhibition of HDAC6 in rat liver extract | 18054239 |
| HeLa | IC50 | = | 15000.0 | nM | 4.82 | Cytotoxicity against human HeLa cells after 48 hrs by One aqueous proliferation ... | 18054239 |
| MCF7 | IC50 | = | 22000.0 | nM | 4.66 | Cytotoxicity against human MCF7 cells after 48 hrs by One aqueous proliferation ... | 18054239 |
| Histone deacetylase 1 | IC50 | = | 22860.0 | nM | 4.64 | Inhibition of FLAG-tagged HDAC1 expressed in human 293T cells | 18054239 |
| SQ20B | IC50 | = | 25000.0 | nM | 4.6 | Cytotoxicity against human SQ20B cells after 48 hrs by One aqueous proliferation... | 18054239 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18054239 | 10.1016/j.bmc.2007.10.092 | Unchecked | 3 |
| 18054239 | 10.1016/j.bmc.2007.10.092 | Histone deacetylase 1 | 2 |
| 18054239 | 10.1016/j.bmc.2007.10.092 | Histone deacetylase 6 | 2 |
| 18054239 | 10.1016/j.bmc.2007.10.092 | MCF7 | 1 |
| 18054239 | 10.1016/j.bmc.2007.10.092 | SQ20B | 1 |
| 18054239 | 10.1016/j.bmc.2007.10.092 | HeLa | 1 |
| 18054239 | 10.1016/j.bmc.2007.10.092 | Jurkat | 1 |
| 18054239 | 10.1016/j.bmc.2007.10.092 | MCF-10A | 1 |
| 18054239 | 10.1016/j.bmc.2007.10.092 | PC-3 | 1 |
Data from ChEMBL 36 via Core Engine