Compound Detail
CHEMBL4763401
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Basic Information
| ChEMBL ID | CHEMBL4763401 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HTDWCWRHHQCVJF-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
402.3
MW (Da)
3.55
ALogP
3
HBA
2
HBD
69.6
PSA (Ų)
0.26
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.85 | 7.85 | 14.0 | 2 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 6.06 | 6.06 | 876.0 | 2 |
| MM1.S CHEMBL4296471 | IC50 | 4.91 | 4.91 | 12300.0 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 4.79 | 4.79 | 16400.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of recombinant full length human HDAC6 expressed in SF9 baculovirus u... | 32615502 |
| Histone deacetylase 6 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of full length human recombinant HDAC6 expressed in Sf9 baculovirus s... | 35119267 |
| Histone deacetylase 8 | IC50 | = | 876.0 | nM | 6.06 | Inhibition of recombinant full length human HDAC8 expressed in SF9 baculovirus u... | 32615502 |
| Histone deacetylase 8 | IC50 | = | 876.0 | nM | 6.06 | Inhibition of full length human recombinant HDAC8 expressed in Sf9 baculovirus s... | 35119267 |
| MM1.S | IC50 | = | 12300.0 | nM | 4.91 | Cytotoxicity against human MM1.S cells assessed as inhibition of cell growth inc... | 35119267 |
| MV4-11 | IC50 | = | 16400.0 | nM | 4.79 | Cytotoxicity against human MV4-11 cells measured after 72 hrs by spectrophotomet... | 32615502 |
| MV4-11 | IC50 | = | 16400.0 | nM | 4.79 | Cytotoxicity against human MV4-11 cells assessed as inhibition of cell growth in... | 35119267 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32615502 | 10.1016/j.ejmech.2020.112411 | Unchecked | 2 |
| 35119267 | 10.1021/acs.jmedchem.1c01585 | Unchecked | 2 |
| 32615502 | 10.1016/j.ejmech.2020.112411 | MV4-11 | 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 |
| 35119267 | 10.1021/acs.jmedchem.1c01585 | Histone deacetylase 3 | 1 |
| 35119267 | 10.1021/acs.jmedchem.1c01585 | Histone deacetylase 6 | 1 |
| 35119267 | 10.1021/acs.jmedchem.1c01585 | Histone deacetylase 8 | 1 |
| 35119267 | 10.1021/acs.jmedchem.1c01585 | Histone deacetylase 11 | 1 |
| 35119267 | 10.1021/acs.jmedchem.1c01585 | MV4-11 | 1 |
| 35119267 | 10.1021/acs.jmedchem.1c01585 | MM1.S | 1 |
Data from ChEMBL 36 via Core Engine