Compound Detail
CHEMBL2408246
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Basic Information
| ChEMBL ID | CHEMBL2408246 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QSELYFLDJMFIRZ-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
1
PK Parameters
12
Publications
0
Known Names
Molecular Properties
178.2
MW (Da)
2.27
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 2 CHEMBL1937 | Ki | 9.66 | 9.66 | 0.2 | 1 |
| Histone deacetylase 8 CHEMBL3192 | Ki | 8.64 | 8.32 | 2.3 | 2 |
| Histone deacetylase 4 CHEMBL3524 | Ki | 7.03 | 6.12 | 94.5 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| 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 2 | Ki | = | 0.22 | nM | 9.66 | Inhibition of human recombinant HDAC2 by Michaelis-Menten equation analysis | 24900743 |
| Histone deacetylase 8 | Ki | = | 2.27 | nM | 8.64 | Inhibition of human recombinant HDAC8 by Michaelis-Menten equation analysis | 24900743 |
| Histone deacetylase 8 | Ki | = | 10.1 | nM | 8.0 | Inhibition Assay: Key enzyme kinetic parameters for one class I HDAC (HDAC8) and... | - |
| Histone deacetylase 4 | Ki | = | 94.5 | nM | 7.03 | Inhibition Assay: Key enzyme kinetic parameters for one class I HDAC (HDAC8) and... | - |
| Histone deacetylase 4 | Ki | = | 6115.0 | nM | 5.21 | Inhibition of human recombinant HDAC4 by Michaelis-Menten equation analysis | 24900743 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900743 | 10.1021/ml400158k | Histone deacetylase 6 | 1 |
| 24900743 | 10.1021/ml400158k | Histone deacetylase 5 | 1 |
| 24900743 | 10.1021/ml400158k | Histone deacetylase 1 | 1 |
| 24900743 | 10.1021/ml400158k | ADMET | 1 |
| 24900743 | 10.1021/ml400158k | Histone deacetylase 4 | 1 |
| 24900743 | 10.1021/ml400158k | BXPC-3 | 1 |
| 24900743 | 10.1021/ml400158k | Liver | 1 |
| 24900743 | 10.1021/ml400158k | HCT-116 | 1 |
| 24900743 | 10.1021/ml400158k | HuT78 | 1 |
| 24900743 | 10.1021/ml400158k | Histone deacetylase 8 | 1 |
| 24900743 | 10.1021/ml400158k | Jurkat | 1 |
| 24900743 | 10.1021/ml400158k | Histone deacetylase 2 | 1 |
Data from ChEMBL 36 via Core Engine