Compound Detail
CHEMBL5201623
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Basic Information
| ChEMBL ID | CHEMBL5201623 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JSFJWFPAULATEH-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
6
PK Parameters
6
Publications
0
Known Names
Molecular Properties
440.5
MW (Da)
2.58
ALogP
9
HBA
2
HBD
114.6
PSA (Ų)
0.31
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.62 | 7.62 | 24.0 | 2 |
| Histone deacetylase CHEMBL2093865 | IC50 | 7.46 | 7.46 | 35.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.09 | 7.09 | 82.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 3666.29 | nM | Mus musculus |
| F | 21.0 | % | Mus musculus |
| T1/2 | 0.75 | hr | Rattus norvegicus |
| T1/2 | 0.75 | hr | Homo sapiens |
| T1/2 | 1.89 | hr | Mus musculus |
| Tmax | 0.15 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 24.0 | nM | 7.62 | Inhibition of HDAC6 derived from human HeLa cell nuclear extract using Boc-Lys(A... | 34775332 |
| Histone deacetylase 6 | IC50 | = | 24.0 | nM | 7.62 | Inhibition of HDAC6 (unknown origin) using Ac-peptide as substrate preincubated ... | 37708798 |
| Histone deacetylase | IC50 | = | 35.0 | nM | 7.46 | Inhibition of HDAC in human HeLa cell nuclear extract using Boc-Lys(Ac)-AMC as s... | 37875056 |
| Histone deacetylase 1 | IC50 | = | 82.0 | nM | 7.09 | Inhibition of HDAC1 derived from human HeLa cell nuclear extract using Boc-Lys(A... | 34775332 |
| Histone deacetylase 1 | IC50 | = | 82.0 | nM | 7.09 | Inhibition of human recombinant HDAC1 using Ac-RHKK(Acetyl)-AMC peptide as fluor... | 37708798 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37875056 | 10.1016/j.ejmech.2023.115879 | ADMET | 7 |
| 34775332 | 10.1016/j.ejmech.2021.113946 | Histone deacetylase 6 | 1 |
| 34775332 | 10.1016/j.ejmech.2021.113946 | Histone deacetylase 1 | 1 |
| 37708798 | 10.1016/j.ejmech.2023.115800 | Histone deacetylase 1 | 1 |
| 37708798 | 10.1016/j.ejmech.2023.115800 | Histone deacetylase 6 | 1 |
| 37875056 | 10.1016/j.ejmech.2023.115879 | Histone deacetylase | 1 |
Data from ChEMBL 36 via Core Engine