Compound Detail
CHEMBL2408237
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Basic Information
| ChEMBL ID | CHEMBL2408237 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MUSVYQMQNAIUDU-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
2
PK Parameters
14
Publications
0
Known Names
Molecular Properties
198.2
MW (Da)
2.42
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.76
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 10.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 4 CHEMBL3524 | Ki | 10.1 | 10.1 | 0.1 | 1 |
| Histone deacetylase 8 CHEMBL3192 | Ki | 9.77 | 9.3367 | 0.2 | 3 |
| Histone deacetylase 2 CHEMBL1937 | Ki | 9.59 | 9.59 | 0.3 | 1 |
| Histone deacetylase 6 CHEMBL1865 | Ki | 6.28 | 6.28 | 527.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.55 | hr | Mus musculus |
| T1/2 | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 4 | Ki | = | 0.08 | nM | 10.1 | Inhibition Assay: Key enzyme kinetic parameters for one class I HDAC (HDAC8) and... | - |
| Histone deacetylase 8 | Ki | = | 0.17 | nM | 9.77 | Inhibition Assay: Key enzyme kinetic parameters for one class I HDAC (HDAC8) and... | - |
| Histone deacetylase 2 | Ki | = | 0.26 | nM | 9.59 | Inhibition of human recombinant HDAC2 by Michaelis-Menten equation analysis | 24900743 |
| Histone deacetylase 8 | Ki | = | 0.53 | nM | 9.28 | Competitive inhibition of human recombinant HDAC8 by Michaelis-Menten equation a... | 24900743 |
| Histone deacetylase 8 | Ki | = | 1.09 | nM | 8.96 | Inhibition of human recombinant HDAC8 by Michaelis-Menten equation analysis | 24900743 |
| Histone deacetylase 6 | Ki | = | 527.0 | nM | 6.28 | Inhibition of human recombinant HDAC6 by Michaelis-Menten equation analysis | 24900743 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24613456 | 10.1016/j.bmc.2014.02.018 | Jurkat | 24 |
| 24613456 | 10.1016/j.bmc.2014.02.018 | Histone deacetylase | 5 |
| 24900743 | 10.1021/ml400158k | Liver | 2 |
| 24900743 | 10.1021/ml400158k | Histone deacetylase 8 | 2 |
| 24900743 | 10.1021/ml400158k | Histone deacetylase 5 | 1 |
| 24900743 | 10.1021/ml400158k | Histone deacetylase 4 | 1 |
| 24900743 | 10.1021/ml400158k | Histone deacetylase 1 | 1 |
| 24900743 | 10.1021/ml400158k | Histone deacetylase 6 | 1 |
| 24900743 | 10.1021/ml400158k | ADMET | 1 |
| 24900743 | 10.1021/ml400158k | BXPC-3 | 1 |
| 24900743 | 10.1021/ml400158k | HCT-116 | 1 |
| 24900743 | 10.1021/ml400158k | HuT78 | 1 |
| 24900743 | 10.1021/ml400158k | Jurkat | 1 |
| 24900743 | 10.1021/ml400158k | Histone deacetylase 2 | 1 |
Data from ChEMBL 36 via Core Engine