Compound Detail
CHEMBL336935
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Basic Information
| ChEMBL ID | CHEMBL336935 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FBMZZKJWNJGIID-UHFFFAOYSA-N |
8
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
485.5
MW (Da)
4.38
ALogP
6
HBA
3
HBD
124.5
PSA (Ų)
0.10
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.75
EC50 4 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 6.21 | 6.21 | 620.0 | 1 |
| Histone deacetylase CHEMBL2093865 | IC50 | 6.12 | 6.12 | 750.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Jurkat CHEMBL397 | EC50 | 4.51 | 4.51 | 31000.0 | 1 |
| U-937 CHEMBL612794 | EC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 180.0 | nM | 6.75 | Inhibition of Histone deacetylase 1 (HDAC1) of HeLa nuclear extracts | 14698179 |
| Histone deacetylase 2 | IC50 | = | 270.0 | nM | 6.57 | Inhibition of Histone deacetylase 2 (HDAC2) activity of HeLa nuclear extracts | 14698179 |
| Histone deacetylase 6 | IC50 | = | 620.0 | nM | 6.21 | Inhibition of Histone deacetylase 6 (HDAC6) of HeLa nuclear extracts | 14698179 |
| Histone deacetylase | IC50 | = | 750.0 | nM | 6.12 | Inhibition of Histone deacetylase (HDAC)of HeLa nuclear extracts | 14698179 |
| Histone deacetylase 8 | IC50 | = | 800.0 | nM | 6.1 | Inhibition of Histone deacetylase 8 (HDAC8) of HeLa nuclear extracts | 14698179 |
| Unchecked | EC50 | = | 10000.0 | nM | 5.0 | Activity in histone hyperacetylation assay in cells | 14698179 |
| Jurkat | EC50 | = | 31000.0 | nM | 4.51 | Compound was tested for anti-proliferative activity in Jurkat human leukemia cel... | 14698179 |
| U-937 | EC50 | = | 100000.0 | nM | 4.0 | Compound was tested for anti-proliferative activity in U-937 human leukemia cell... | 14698179 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14698179 | 10.1016/j.bmcl.2003.10.055 | Histone deacetylase 1 | 1 |
| 14698179 | 10.1016/j.bmcl.2003.10.055 | Histone deacetylase 2 | 1 |
| 14698179 | 10.1016/j.bmcl.2003.10.055 | Histone deacetylase 6 | 1 |
| 14698179 | 10.1016/j.bmcl.2003.10.055 | Histone deacetylase 8 | 1 |
| 14698179 | 10.1016/j.bmcl.2003.10.055 | Histone deacetylase | 1 |
| 14698179 | 10.1016/j.bmcl.2003.10.055 | Unchecked | 1 |
| 14698179 | 10.1016/j.bmcl.2003.10.055 | U-937 | 1 |
| 14698179 | 10.1016/j.bmcl.2003.10.055 | Jurkat | 1 |
| 14698179 | 10.1016/j.bmcl.2003.10.055 | Homo sapiens | 1 |
| 14698179 | 10.1016/j.bmcl.2003.10.055 | Osteoclast-like | 1 |
Data from ChEMBL 36 via Core Engine