Compound Detail
CHEMBL4461622
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Basic Information
| ChEMBL ID | CHEMBL4461622 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BBHHBNFCYBGQHQ-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
435.4
MW (Da)
4.38
ALogP
5
HBA
3
HBD
98.7
PSA (Ų)
0.21
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 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 | 1 |
| Histone deacetylase 11 CHEMBL3310 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| Kasumi 1 CHEMBL613988 | IC50 | 6.5 | 6.5 | 320.0 | 1 |
| Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) CHEMBL2111363 | IC50 | 6.26 | 6.26 | 550.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 5.51 | 5.51 | 3060.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 5.39 | 5.39 | 4070.0 | 1 |
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 N-terminal GST-tagged human HDAC6 (1 to 1215 residues)... | 30448419 |
| Histone deacetylase 11 | IC50 | = | 210.0 | nM | 6.68 | Inhibition of recombinant C-terminal His-tagged human HDAC11 (1 to 347 residues)... | 30448419 |
| Kasumi 1 | IC50 | = | 320.0 | nM | 6.5 | Antiproliferative activity against human Kasumi-1 cells after 72 hrs by resazuri... | 30448419 |
| Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) | IC50 | = | 550.0 | nM | 6.26 | Inhibition of human recombinant full length C-terminal His-tagged HDAC3 (1 to 42... | 30448419 |
| Histone deacetylase 1 | IC50 | = | 3060.0 | nM | 5.51 | Inhibition of recombinant full length C-terminal FLAG/His-tagged human HDAC1 (1 ... | 30448419 |
| Histone deacetylase 8 | IC50 | = | 4070.0 | nM | 5.39 | Inhibition of recombinant C-terminal His-tagged human HDAC8 (1 to 377 residues) ... | 30448419 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30448419 | 10.1016/j.ejmech.2018.11.020 | Unchecked | 4 |
| 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