Compound Detail
CHEMBL4634521
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Basic Information
| ChEMBL ID | CHEMBL4634521 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YOCXDMADYDMZTB-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
419.3
MW (Da)
3.26
ALogP
4
HBA
3
HBD
87.7
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.7
EC50 1 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 7.23 | 7.23 | 59.0 | 1 |
| Histone deacetylase 7 CHEMBL2716 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | EC50 | 6.22 | 6.22 | 600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before Ac-Leu- G... | 32383881 |
| Histone deacetylase 3 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of human recombinant HDAC3 pre-incubated for 30 mins before Ac-Leu- G... | 32383881 |
| Histone deacetylase 2 | IC50 | = | 17.0 | nM | 7.77 | Inhibition of human recombinant HDAC2 pre-incubated for 30 mins before Ac-Leu- G... | 32383881 |
| Histone deacetylase 8 | IC50 | = | 59.0 | nM | 7.23 | Inhibition of human recombinant HDAC8 pre-incubated for 30 mins before Ac-Leu- G... | 32383881 |
| Histone deacetylase 7 | IC50 | = | 270.0 | nM | 6.57 | Inhibition of human recombinant HDAC7 pre-incubated for 15 mins before Ac-Leu-Gl... | 32383881 |
| Histone deacetylase 1 | EC50 | = | 600.0 | nM | 6.22 | Inhibition of HDAC1 in human MM96L cells assessed as activation of histone H4 ac... | 32383881 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32383881 | 10.1021/acs.jmedchem.0c00230 | Unchecked | 5 |
| 32383881 | 10.1021/acs.jmedchem.0c00230 | Histone deacetylase 1 | 4 |
| 32383881 | 10.1021/acs.jmedchem.0c00230 | A549 | 2 |
| 32383881 | 10.1021/acs.jmedchem.0c00230 | Histone deacetylase 2 | 1 |
| 32383881 | 10.1021/acs.jmedchem.0c00230 | Histone deacetylase 3 | 1 |
| 32383881 | 10.1021/acs.jmedchem.0c00230 | Histone deacetylase 8 | 1 |
| 32383881 | 10.1021/acs.jmedchem.0c00230 | Histone deacetylase 7 | 1 |
| 32383881 | 10.1021/acs.jmedchem.0c00230 | HT-29 | 1 |
| 32383881 | 10.1021/acs.jmedchem.0c00230 | HeLa | 1 |
| 32383881 | 10.1021/acs.jmedchem.0c00230 | MDA-MB-231 | 1 |
| 32383881 | 10.1021/acs.jmedchem.0c00230 | MM96L | 1 |
Data from ChEMBL 36 via Core Engine