Compound Detail
CHEMBL4517272
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Basic Information
| ChEMBL ID | CHEMBL4517272 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QIATVBMDIPTKHN-RMKNXTFCSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
385.4
MW (Da)
3.30
ALogP
6
HBA
2
HBD
86.2
PSA (Ų)
0.41
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 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 |
| Unchecked CHEMBL612545 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| Histone deacetylase 11 CHEMBL3310 | IC50 | 5.1 | 5.1 | 8000.0 | 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 human recombinant HDAC8 after 30 mins using fluorogenic substrate ... | 30004697 |
| Unchecked | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of sheep brain tubulin polymerization assessed as reduction in rate o... | 30004697 |
| Histone deacetylase 6 | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of human recombinant HDAC6 after 30 mins using fluorogenic substrate ... | 30004697 |
| Histone deacetylase 11 | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of human recombinant HDAC11 after 30 mins using fluorogenic substrate... | 30004697 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30004697 | 10.1021/acs.jmedchem.8b00050 | Histone deacetylase 6 | 3 |
| 30004697 | 10.1021/acs.jmedchem.8b00050 | Histone deacetylase 8 | 3 |
| 30004697 | 10.1021/acs.jmedchem.8b00050 | Histone deacetylase | 3 |
| 30004697 | 10.1021/acs.jmedchem.8b00050 | No relevant target | 2 |
| 30004697 | 10.1021/acs.jmedchem.8b00050 | HCT-116 | 1 |
| 30004697 | 10.1021/acs.jmedchem.8b00050 | Unchecked | 1 |
| 30004697 | 10.1021/acs.jmedchem.8b00050 | Histone deacetylase 11 | 1 |
| 30004697 | 10.1021/acs.jmedchem.8b00050 | A549 | 1 |
| 30004697 | 10.1021/acs.jmedchem.8b00050 | K562 | 1 |
| 30004697 | 10.1021/acs.jmedchem.8b00050 | K-562R | 1 |
| 30004697 | 10.1021/acs.jmedchem.8b00050 | PC-3 | 1 |
| 30004697 | 10.1021/acs.jmedchem.8b00050 | U-87 MG | 1 |
| 30004697 | 10.1021/acs.jmedchem.8b00050 | MCF7 | 1 |
| 30004697 | 10.1021/acs.jmedchem.8b00050 | BXPC-3 | 1 |
| 30004697 | 10.1021/acs.jmedchem.8b00050 | HT-29 | 1 |
| 30004697 | 10.1021/acs.jmedchem.8b00050 | MIA PaCa-2 | 1 |
Data from ChEMBL 36 via Core Engine