Compound Detail
CHEMBL3890846
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Basic Information
| ChEMBL ID | CHEMBL3890846 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UWTYFMHKFJGRHX-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
251.3
MW (Da)
2.02
ALogP
4
HBA
2
HBD
67.8
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.43 | 7.11 | 36.7 | 2 |
| Histone deacetylase 1/2/3 CHEMBL3430897 | IC50 | 6.73 | 6.73 | 188.1 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.51 | 6.51 | 310.4 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.25 | 6.13 | 560.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 36.7 | nM | 7.43 | Inhibition of human recombinant HDAC6 expressed in baculovirus infected insect c... | 27650925 |
| Histone deacetylase 6 | IC50 | = | 164.2 | nM | 6.79 | Inhibition of HDAC6 in human SHSY5Y cells using BATCP as substrate after 8 hrs b... | 27650925 |
| Histone deacetylase 1/2/3 | IC50 | = | 188.1 | nM | 6.73 | Inhibition of HDAC1/HDAC2/HDAC3 in human HeLa nuclear extracts using MAL as subs... | 27650925 |
| Unchecked | IC50 | = | 310.4 | nM | 6.51 | Inhibition of HDAC in human SHSY5Y cells using MAL as substrate after 8 hrs by U... | 27650925 |
| Histone deacetylase 1 | IC50 | = | 560.1 | nM | 6.25 | Inhibition of human recombinant GST-tagged HDAC1 expressed in baculovirus infect... | 27650925 |
| Histone deacetylase 1 | IC50 | = | 973.1 | nM | 6.01 | Inhibition of HDAC1 in human SHSY5Y cells using MOCPAC as substrate after 8 hrs ... | 27650925 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27650925 | 10.1016/j.bmcl.2016.09.011 | Unchecked | 3 |
| 27650925 | 10.1016/j.bmcl.2016.09.011 | Histone deacetylase 6 | 2 |
| 27650925 | 10.1016/j.bmcl.2016.09.011 | Histone deacetylase 1 | 2 |
| 27650925 | 10.1016/j.bmcl.2016.09.011 | ADMET | 2 |
| 27650925 | 10.1016/j.bmcl.2016.09.011 | Histone deacetylase 1/2/3 | 1 |
Data from ChEMBL 36 via Core Engine