Compound Detail
CHEMBL4638377
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Basic Information
| ChEMBL ID | CHEMBL4638377 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JPPULHHJZRLITK-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
312.4
MW (Da)
3.36
ALogP
3
HBA
3
HBD
78.4
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 8 CHEMBL3192 | IC50 | 7.47 | 7.47 | 33.7 | 2 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.18 | 7.165 | 66.0 | 2 |
| MV4-11 CHEMBL613835 | IC50 | 5.41 | 5.41 | 3880.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 8 | IC50 | = | 33.7 | nM | 7.47 | Inhibition of N-terminal His-tagged full length human HDAC8 expressed in baculov... | 32672458 |
| Histone deacetylase 8 | IC50 | = | 33.7 | nM | 7.47 | Inhibition of recombinant full length human HDAC8 expressed in SF9 baculovirus u... | 32615502 |
| Histone deacetylase 6 | IC50 | = | 66.0 | nM | 7.18 | Inhibition of C-terminal FLAG-tagged full length human HDAC6 expressed in baculo... | 32672458 |
| Histone deacetylase 6 | IC50 | = | 71.1 | nM | 7.15 | Inhibition of recombinant full length human HDAC6 expressed in SF9 baculovirus u... | 32615502 |
| MV4-11 | IC50 | = | 3880.0 | nM | 5.41 | Cytotoxicity against human MV4-11 cells measured after 72 hrs by spectrophotomet... | 32615502 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32672458 | 10.1021/acs.jmedchem.0c01025 | Histone deacetylase 3 | 1 |
| 32672458 | 10.1021/acs.jmedchem.0c01025 | Histone deacetylase 6 | 1 |
| 32672458 | 10.1021/acs.jmedchem.0c01025 | Histone deacetylase 8 | 1 |
| 32672458 | 10.1021/acs.jmedchem.0c01025 | Histone deacetylase 11 | 1 |
| 32615502 | 10.1016/j.ejmech.2020.112411 | MV4-11 | 1 |
| 32615502 | 10.1016/j.ejmech.2020.112411 | Unchecked | 1 |
| 32615502 | 10.1016/j.ejmech.2020.112411 | Histone deacetylase 3 | 1 |
| 32615502 | 10.1016/j.ejmech.2020.112411 | Histone deacetylase 6 | 1 |
| 32615502 | 10.1016/j.ejmech.2020.112411 | Histone deacetylase 8 | 1 |
| 32615502 | 10.1016/j.ejmech.2020.112411 | Histone deacetylase 11 | 1 |
Data from ChEMBL 36 via Core Engine