Compound Detail
CHEMBL4539004
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Basic Information
| ChEMBL ID | CHEMBL4539004 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CEZZBTZHHJMOSG-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
445.5
MW (Da)
3.46
ALogP
4
HBA
3
HBD
98.7
PSA (Ų)
0.35
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.79 | 7.79 | 16.1 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.78 | 7.78 | 16.7 | 1 |
| IMR-32 CHEMBL614585 | IC50 | 6.2 | 6.2 | 630.0 | 1 |
| G55T2 CHEMBL4483235 | IC50 | 6.16 | 6.16 | 690.0 | 1 |
| SK-N-AS CHEMBL1075578 | IC50 | 6.04 | 6.04 | 910.0 | 1 |
| CHP-134 CHEMBL2366128 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| NB1 CHEMBL2366284 | IC50 | 5.79 | 5.79 | 1610.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 16.1 | nM | 7.79 | Inhibition of recombinant full length C-terminal FLAG/His-tagged human HDAC1 exp... | 31391882 |
| Histone deacetylase 6 | IC50 | = | 16.7 | nM | 7.78 | Inhibition of recombinant full length N-terminal GST-tagged human HDAC6 expresse... | 31391882 |
| IMR-32 | IC50 | = | 630.0 | nM | 6.2 | Antiproliferative activity against human IMR32 cells assessed as reduction in ce... | 31391882 |
| G55T2 | IC50 | = | 690.0 | nM | 6.16 | Antiproliferative activity against human G55T2 cells assessed as reduction in ce... | 31391882 |
| SK-N-AS | IC50 | = | 910.0 | nM | 6.04 | Antiproliferative activity against human SK-N-AS cells assessed as reduction in ... | 31391882 |
| CHP-134 | IC50 | = | 1100.0 | nM | 5.96 | Antiproliferative activity against human CHP134 cells assessed as reduction in c... | 31391882 |
| NB1 | IC50 | = | 1610.0 | nM | 5.79 | Antiproliferative activity against human NB-1 cells assessed as reduction in cel... | 31391882 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31391882 | 10.1039/C8MD00454D | Histone deacetylase 1 | 1 |
| 31391882 | 10.1039/C8MD00454D | Histone deacetylase 6 | 1 |
| 31391882 | 10.1039/C8MD00454D | Unchecked | 1 |
| 31391882 | 10.1039/C8MD00454D | CHP-134 | 1 |
| 31391882 | 10.1039/C8MD00454D | IMR-32 | 1 |
| 31391882 | 10.1039/C8MD00454D | SK-N-AS | 1 |
| 31391882 | 10.1039/C8MD00454D | NB1 | 1 |
| 31391882 | 10.1039/C8MD00454D | G55T2 | 1 |
Data from ChEMBL 36 via Core Engine