Compound Detail
CHEMBL4206936
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Basic Information
| ChEMBL ID | CHEMBL4206936 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RJOMXRQMDXXFJM-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
292.3
MW (Da)
1.61
ALogP
4
HBA
3
HBD
95.5
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 8 CHEMBL3192 | IC50 | 7.3 | 7.3 | 50.0 | 2 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 4.84 | 4.84 | 14500.0 | 1 |
| MOLT-4 CHEMBL614177 | IC50 | 4.65 | 4.65 | 22600.0 | 1 |
| Jurkat CHEMBL397 | IC50 | 4.55 | 4.55 | 28400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 8 | IC50 | = | 50.0 | nM | 7.3 | Inhibition of HDAC8 (unknown origin) using Boc-Lys(trifluoroacetyl)-AMC as subst... | 29533873 |
| Histone deacetylase 8 | IC50 | = | 50.0 | nM | 7.3 | Inhibition of human recombinant HDAC8 using H2N-Arg-His-Lys(Ac)-Lys(Ac)-AMC as s... | 32497960 |
| Histone deacetylase 6 | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate prei... | 29533873 |
| Histone deacetylase 2 | IC50 | = | 14500.0 | nM | 4.84 | Inhibition of HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate prei... | 29533873 |
| MOLT-4 | IC50 | = | 22600.0 | nM | 4.65 | Antiproliferative activity against human MOLT4 cells after 48 hrs by MTT assay | 29533873 |
| Jurkat | IC50 | = | 28400.0 | nM | 4.55 | Antiproliferative activity against human Jurkat cells after 48 hrs by MTT assay | 29533873 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29533873 | 10.1016/j.ejmech.2018.03.002 | Unchecked | 3 |
| 29533873 | 10.1016/j.ejmech.2018.03.002 | Histone deacetylase 6 | 2 |
| 29533873 | 10.1016/j.ejmech.2018.03.002 | Histone deacetylase (HDAC1 and HDAC2) | 1 |
| 29533873 | 10.1016/j.ejmech.2018.03.002 | Histone deacetylase 2 | 1 |
| 29533873 | 10.1016/j.ejmech.2018.03.002 | Histone deacetylase 8 | 1 |
| 29533873 | 10.1016/j.ejmech.2018.03.002 | Jurkat | 1 |
| 29533873 | 10.1016/j.ejmech.2018.03.002 | MOLT-4 | 1 |
| 29533873 | 10.1016/j.ejmech.2018.03.002 | PC-3 | 1 |
| 29533873 | 10.1016/j.ejmech.2018.03.002 | HeLa | 1 |
| 29533873 | 10.1016/j.ejmech.2018.03.002 | K562 | 1 |
| 29533873 | 10.1016/j.ejmech.2018.03.002 | HEL | 1 |
| 29533873 | 10.1016/j.ejmech.2018.03.002 | Histone deacetylase 1/2/3 | 1 |
| 32497960 | 10.1016/j.ejmech.2020.112338 | Histone deacetylase 8 | 1 |
Data from ChEMBL 36 via Core Engine