Compound Detail
CHEMBL330201
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Basic Information
| ChEMBL ID | CHEMBL330201 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JFSIFNLPOZYJPS-UHFFFAOYSA-N |
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
401.5
MW (Da)
4.22
ALogP
4
HBA
2
HBD
92.5
PSA (Ų)
0.35
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.7
EC50 1 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) CHEMBL2111363 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.13 | 5.825 | 740.0 | 2 |
| Kasumi 1 CHEMBL613988 | IC50 | 5.96 | 5.96 | 1090.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Histone deacetylase CHEMBL2093865 | EC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Histone deacetylase 11 CHEMBL3310 | IC50 | 5.03 | 5.03 | 9350.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) | IC50 | = | 200.0 | nM | 6.7 | Inhibition of human recombinant full length C-terminal His-tagged HDAC3 (1 to 42... | 30448419 |
| Histone deacetylase 1 | IC50 | = | 740.0 | nM | 6.13 | Inhibition of recombinant full length C-terminal FLAG/His-tagged human HDAC1 (1 ... | 30448419 |
| Kasumi 1 | IC50 | = | 1090.0 | nM | 5.96 | Antiproliferative activity against human Kasumi-1 cells after 72 hrs by resazuri... | 30448419 |
| HCT-116 | IC50 | = | 2000.0 | nM | 5.7 | In vitro antiproliferative activity against human cancer cell line HCT116 using ... | 14684344 |
| Histone deacetylase | EC50 | = | 3000.0 | nM | 5.52 | Effect on induced hyperacetylation of histones in whole cells | 14684344 |
| Histone deacetylase 1 | IC50 | = | 3000.0 | nM | 5.52 | Ability to inhibit recombinant human histone deacetylase 1 (HDAC-1). | 14684344 |
| Histone deacetylase 11 | IC50 | = | 9350.0 | nM | 5.03 | Inhibition of recombinant C-terminal His-tagged human HDAC11 (1 to 347 residues)... | 30448419 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30448419 | 10.1016/j.ejmech.2018.11.020 | Unchecked | 4 |
| 14684344 | 10.1016/j.bmcl.2003.08.083 | Histone deacetylase 1 | 1 |
| 14684344 | 10.1016/j.bmcl.2003.08.083 | HCT-116 | 1 |
| 14684344 | 10.1016/j.bmcl.2003.08.083 | Histone deacetylase | 1 |
| 14684344 | 10.1016/j.bmcl.2003.08.083 | A549 | 1 |
| 14684344 | 10.1016/j.bmcl.2003.08.083 | PANC-1 | 1 |
| 14684344 | 10.1016/j.bmcl.2003.08.083 | DU-145 | 1 |
| 14684344 | 10.1016/j.bmcl.2003.08.083 | COLO 205 | 1 |
| 14684344 | 10.1016/j.bmcl.2003.08.083 | SW48 | 1 |
| 30448419 | 10.1016/j.ejmech.2018.11.020 | Histone deacetylase 11 | 1 |
| 30448419 | 10.1016/j.ejmech.2018.11.020 | Histone deacetylase 8 | 1 |
| 30448419 | 10.1016/j.ejmech.2018.11.020 | Histone deacetylase 6 | 1 |
| 30448419 | 10.1016/j.ejmech.2018.11.020 | Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) | 1 |
| 30448419 | 10.1016/j.ejmech.2018.11.020 | Histone deacetylase 1 | 1 |
| 30448419 | 10.1016/j.ejmech.2018.11.020 | Kasumi 1 | 1 |
Data from ChEMBL 36 via Core Engine