Compound Detail
CHEMBL4081647
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Basic Information
| ChEMBL ID | CHEMBL4081647 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QCDLGHQIVIYWPZ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4117600 |
| Active Moiety | CHEMBL4117600 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
347.4
MW (Da)
3.11
ALogP
4
HBA
2
HBD
57.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | Ki | 8.19 | 8.19 | 6.5 | 1 |
| Histone deacetylase 8 CHEMBL3192 | Ki | 5.81 | 5.81 | 1540.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | Ki | 5.21 | 5.21 | 6097.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | Ki | = | 6.51 | nM | 8.19 | Inhibition of full length recombinant human N-terminal GST-tagged HDAC6 expresse... | 29589441 |
| Histone deacetylase 8 | Ki | = | 1540.0 | nM | 5.81 | Inhibition of recombinant human C-terminal His-tagged HDAC8 (1 to 377 residues) ... | 29589441 |
| Histone deacetylase 2 | Ki | = | 6097.0 | nM | 5.21 | Inhibition of full length recombinant human C-terminal GST-tagged HDAC2 expresse... | 29589441 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29589441 | 10.1021/acs.jmedchem.7b01593 | Unchecked | 1 |
| 29589441 | 10.1021/acs.jmedchem.7b01593 | Histone deacetylase 8 | 1 |
| 29589441 | 10.1021/acs.jmedchem.7b01593 | Histone deacetylase 6 | 1 |
| 29589441 | 10.1021/acs.jmedchem.7b01593 | Histone deacetylase 2 | 1 |
Data from ChEMBL 36 via Core Engine