Compound Detail
CHEMBL468527
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Basic Information
| ChEMBL ID | CHEMBL468527 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MVJMUSDIJCENPI-UHFFFAOYSA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
379.4
MW (Da)
3.81
ALogP
5
HBA
3
HBD
104.5
PSA (Ų)
0.31
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 6.05 | 6.05 | 885.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.05 | 6.05 | 885.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 5.43 | 5.43 | 3750.0 | 1 |
| HuP-T3 CHEMBL1075477 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 5.13 | 5.13 | 7410.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
| BXPC-3 CHEMBL614530 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 885.0 | nM | 6.05 | Inhibition of human recombinant HDAC1 | 19419863 |
| Histone deacetylase 6 | IC50 | = | 885.0 | nM | 6.05 | Inhibition of human recombinant HDAC6 | 19419863 |
| Histone deacetylase 2 | IC50 | = | 3750.0 | nM | 5.43 | Inhibition of human recombinant HDAC2 | 19419863 |
| HuP-T3 | IC50 | = | 7000.0 | nM | 5.16 | Antiproliferative activity against human HUPT3 cells by MTT assay | 19419863 |
| Histone deacetylase 3 | IC50 | = | 7410.0 | nM | 5.13 | Inhibition of human recombinant HDAC3 | 19419863 |
| BXPC-3 | IC50 | = | 9000.0 | nM | 5.05 | Antiproliferative activity against human BxPC3 cells by MTT assay | 19419863 |
| NON-PROTEIN TARGET | IC50 | = | 9000.0 | nM | 5.05 | Antiproliferative activity against human SU-8686 cells by MTT assay | 19419863 |
| MIA PaCa-2 | IC50 | = | 30000.0 | nM | 4.52 | Antiproliferative activity against human MIAPaCa2 cells by MTT assay | 19419863 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19419863 | 10.1016/j.bmcl.2009.04.058 | NON-PROTEIN TARGET | 2 |
| 19419863 | 10.1016/j.bmcl.2009.04.058 | Histone deacetylase 1 | 1 |
| 19419863 | 10.1016/j.bmcl.2009.04.058 | Histone deacetylase 3 | 1 |
| 19419863 | 10.1016/j.bmcl.2009.04.058 | Histone deacetylase 6 | 1 |
| 19419863 | 10.1016/j.bmcl.2009.04.058 | Histone deacetylase 2 | 1 |
| 19419863 | 10.1016/j.bmcl.2009.04.058 | Polyamine deacetylase HDAC10 | 1 |
| 19419863 | 10.1016/j.bmcl.2009.04.058 | BXPC-3 | 1 |
| 19419863 | 10.1016/j.bmcl.2009.04.058 | HuP-T3 | 1 |
| 19419863 | 10.1016/j.bmcl.2009.04.058 | MIA PaCa-2 | 1 |
Data from ChEMBL 36 via Core Engine