Compound Detail
CHEMBL4542499
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Basic Information
| ChEMBL ID | CHEMBL4542499 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XDLZZHYUUVQYDU-PHEQNACWSA-N |
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
408.4
MW (Da)
4.45
ALogP
5
HBA
3
HBD
104.7
PSA (Ų)
0.28
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 8.0 | 7.98 | 10.0 | 2 |
| Plasmodium falciparum CHEMBL364 | IC50 | 6.37 | 6.37 | 422.4 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 5.54 | 5.54 | 2900.0 | 2 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 4.97 | 4.97 | 10800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of recombinant HDAC6 (unknown origin) using AMC-K(Ac)GL as substrate ... | 34826681 |
| Histone deacetylase 6 | IC50 | = | 11.0 | nM | 7.96 | Inhibition of HDAC6 (unknown origin) | 35148101 |
| Plasmodium falciparum | IC50 | = | 422.4 | nM | 6.37 | Antiplasmodial activity against asynchronous form of Plasmodium falciparum 3D7 i... | 30366254 |
| Histone deacetylase 8 | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of HDAC8 (unknown origin) | 35148101 |
| Histone deacetylase 2 | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of HDAC2 (unknown origin) | 35148101 |
| Histone deacetylase 1 | IC50 | = | 2900.0 | nM | 5.54 | Inhibition of recombinant HDAC1 (unknown origin) using AMC-K(Ac)GL as substrate ... | 34826681 |
| Histone deacetylase 1 | IC50 | = | 2900.0 | nM | 5.54 | Inhibition of HDAC1 (unknown origin) | 35148101 |
| Histone deacetylase 3 | IC50 | = | 10800.0 | nM | 4.97 | Inhibition of HDAC3 (unknown origin) | 35148101 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30366254 | 10.1016/j.ejmech.2018.10.041 | Plasmodium falciparum | 2 |
| 34826681 | 10.1016/j.bmc.2021.116510 | Histone deacetylase 1 | 1 |
| 34826681 | 10.1016/j.bmc.2021.116510 | Histone deacetylase 6 | 1 |
| 34826681 | 10.1016/j.bmc.2021.116510 | HT-29 | 1 |
| 35148101 | 10.1021/acs.jmedchem.1c02067 | Histone deacetylase 1 | 1 |
| 35148101 | 10.1021/acs.jmedchem.1c02067 | Histone deacetylase 2 | 1 |
| 35148101 | 10.1021/acs.jmedchem.1c02067 | Histone deacetylase 6 | 1 |
| 35148101 | 10.1021/acs.jmedchem.1c02067 | Histone deacetylase 3 | 1 |
| 35148101 | 10.1021/acs.jmedchem.1c02067 | Histone deacetylase 8 | 1 |
Data from ChEMBL 36 via Core Engine