Compound Detail
CHEMBL5193507
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Basic Information
| ChEMBL ID | CHEMBL5193507 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WTHQHAZITISKDC-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
436.4
MW (Da)
2.85
ALogP
4
HBA
2
HBD
86.7
PSA (Ų)
0.24
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
| Histone deacetylase 11 CHEMBL3310 | IC50 | 7.33 | 7.33 | 47.0 | 1 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 6.51 | 6.51 | 310.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.3333 | hr | - |
| T1/2 | 0.05 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 0.9 | nM | 9.05 | Inhibition of recombinant full length human HDAC6 expressed in insect Sf9 cells ... | 34101461 |
| Histone deacetylase 8 | IC50 | = | 29.0 | nM | 7.54 | Inhibition of recombinant full length human HDAC8 expressed in insect Sf9 cells ... | 34101461 |
| Histone deacetylase 11 | IC50 | = | 47.0 | nM | 7.33 | Inhibition of recombinant full length HDAC11 (unknown origin) expressed in insec... | 34101461 |
| Histone deacetylase 3 | IC50 | = | 70.0 | nM | 7.16 | Inhibition of recombinant full length human HDAC3 expressed in insect Sf9 cells ... | 34101461 |
| MV4-11 | IC50 | = | 310.0 | nM | 6.51 | Cytotoxicity against human MV4-11 cells assessed as cell viability incubated for... | 34101461 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34101461 | 10.1021/acs.jmedchem.1c00420 | Histone deacetylase 6 | 2 |
| 34101461 | 10.1021/acs.jmedchem.1c00420 | Unchecked | 1 |
| 34101461 | 10.1021/acs.jmedchem.1c00420 | MV4-11 | 1 |
| 34101461 | 10.1021/acs.jmedchem.1c00420 | Histone deacetylase 3 | 1 |
| 34101461 | 10.1021/acs.jmedchem.1c00420 | Histone deacetylase 8 | 1 |
| 34101461 | 10.1021/acs.jmedchem.1c00420 | Histone deacetylase 11 | 1 |
| 34101461 | 10.1021/acs.jmedchem.1c00420 | No relevant target | 1 |
| 34101461 | 10.1021/acs.jmedchem.1c00420 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine