Compound Detail
CHEMBL238904
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Basic Information
| ChEMBL ID | CHEMBL238904 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VEURGGSTVLSJTB-BJMVGYQFSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
349.4
MW (Da)
2.46
ALogP
6
HBA
2
HBD
94.1
PSA (Ų)
0.34
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| Histone deacetylase CHEMBL2093865 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.37 | 4.37 | 42300.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 900.0 | nM | 6.05 | Inhibition of HDAC | 20934342 |
| Histone deacetylase | IC50 | = | 14000.0 | nM | 4.85 | Inhibition of HDAC | 18038969 |
| K562 | IC50 | = | 42300.0 | nM | 4.37 | Antiproliferative activity against human K562 cells after 72 hrs by MTS assay | 18038969 |
| HeLa | IC50 | = | 50000.0 | nM | 4.3 | Antiproliferative activity against human HeLa cells | 20934342 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18038969 | 10.1021/jm070864w | K562 | 2 |
| 18038969 | 10.1021/jm070864w | Histone deacetylase | 1 |
| 18038969 | 10.1021/jm070864w | Inosine-5'-monophosphate dehydrogenase 1 | 1 |
| 18038969 | 10.1021/jm070864w | Inosine-5'-monophosphate dehydrogenase 2 | 1 |
| 20934342 | 10.1016/j.bmc.2010.09.004 | HeLa | 1 |
| 20934342 | 10.1016/j.bmc.2010.09.004 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine