Compound Detail
CHEMBL4218377
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Basic Information
| ChEMBL ID | CHEMBL4218377 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JAKWUGLUSDOLNE-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
320.4
MW (Da)
1.33
ALogP
4
HBA
3
HBD
95.5
PSA (Ų)
0.55
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 8 CHEMBL3192 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| MOLT-4 CHEMBL614177 | IC50 | 5.21 | 5.21 | 6200.0 | 1 |
| Jurkat CHEMBL397 | IC50 | 5.1 | 5.1 | 7900.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 4.95 | 4.95 | 11200.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.59 | 4.59 | 25500.0 | 1 |
| HEL CHEMBL613888 | IC50 | 4.48 | 4.48 | 32800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 8 | IC50 | = | 60.0 | nM | 7.22 | Inhibition of HDAC8 (unknown origin) using Boc-Lys(trifluoroacetyl)-AMC as subst... | 29533873 |
| Histone deacetylase 6 | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate prei... | 29533873 |
| MOLT-4 | IC50 | = | 6200.0 | nM | 5.21 | Antiproliferative activity against human MOLT4 cells after 48 hrs by MTT assay | 29533873 |
| Jurkat | IC50 | = | 7900.0 | nM | 5.1 | Antiproliferative activity against human Jurkat cells after 48 hrs by MTT assay | 29533873 |
| Histone deacetylase 2 | IC50 | = | 11200.0 | nM | 4.95 | Inhibition of HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate prei... | 29533873 |
| Unchecked | IC50 | = | 25500.0 | nM | 4.59 | Antiproliferative activity against human SK-N-BE(2) cells after 48 hrs by MTT as... | 29533873 |
| HEL | IC50 | = | 32800.0 | nM | 4.48 | Antiproliferative activity against human HEL 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 |
Data from ChEMBL 36 via Core Engine