Compound Detail
CHEMBL405072
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Basic Information
| ChEMBL ID | CHEMBL405072 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RFDVMOUXHKTCDO-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
212.2
MW (Da)
2.52
ALogP
2
HBA
2
HBD
55.1
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.62
EC50 1 meas. best 4.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 5.51 | 5.33 | 3100.0 | 3 |
| Unchecked CHEMBL612545 | EC50 | 4.86 | 4.86 | 13777.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of HDAC1 | 18182289 |
| Histone deacetylase 3 | IC50 | = | 2800.0 | nM | 5.55 | Inhibition of HDAC3 | 18182289 |
| Histone deacetylase 2 | IC50 | = | 3100.0 | nM | 5.51 | Inhibition of human recombinant HDAC2 preincubated for 24 hrs followed by 1 hr r... | 20392638 |
| Histone deacetylase 2 | IC50 | = | 3300.0 | nM | 5.48 | Inhibition of HDAC2 | 18182289 |
| Histone deacetylase 2 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of human recombinant HDAC2 preincubated for 1 hr with substrate by pr... | 20392638 |
| Unchecked | EC50 | = | 13777.0 | nM | 4.86 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Confirmation at Dose to Identify Trans... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20392638 | 10.1016/j.bmcl.2010.03.091 | Histone deacetylase 2 | 3 |
| 18182289 | 10.1016/j.bmcl.2007.12.031 | Unchecked | 2 |
| 18182289 | 10.1016/j.bmcl.2007.12.031 | Histone deacetylase 1 | 1 |
| 18182289 | 10.1016/j.bmcl.2007.12.031 | Histone deacetylase 2 | 1 |
| 18182289 | 10.1016/j.bmcl.2007.12.031 | Histone deacetylase 3 | 1 |
| 18182289 | 10.1016/j.bmcl.2007.12.031 | HCT-116 | 1 |
| 18182289 | 10.1016/j.bmcl.2007.12.031 | Histone deacetylase 4 | 1 |
| 18182289 | 10.1016/j.bmcl.2007.12.031 | Histone deacetylase 5 | 1 |
| 18182289 | 10.1016/j.bmcl.2007.12.031 | Histone deacetylase 6 | 1 |
| 18182289 | 10.1016/j.bmcl.2007.12.031 | Histone deacetylase 7 | 1 |
| 18182289 | 10.1016/j.bmcl.2007.12.031 | Histone deacetylase 8 | 1 |
| 18182289 | 10.1016/j.bmcl.2007.12.031 | Histone deacetylase 11 | 1 |
| 20392638 | 10.1016/j.bmcl.2010.03.091 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine