Compound Detail
CHEMBL5612392
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Basic Information
| ChEMBL ID | CHEMBL5612392 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WKXOTOAMDAIXAM-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
457.6
MW (Da)
3.25
ALogP
7
HBA
2
HBD
100.9
PSA (Ų)
0.31
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.92
Ki 1 meas. best 5.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.13 | 6.13 | 735.0 | 1 |
| Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) CHEMBL2111363 | IC50 | 6.03 | 6.03 | 937.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 5.72 | 5.72 | 1924.0 | 1 |
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 5.47 | 5.47 | 3392.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 12.0 | nM | 7.92 | Inhibition of N-terminal GST tagged full length human recombinant HDAC6 (1 to 12... | 39256214 |
| Histone deacetylase 1 | IC50 | = | 735.0 | nM | 6.13 | Inhibition of C-terminal 6His/FLAG tagged full length human recombinant HDAC1 (1... | 39256214 |
| Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) | IC50 | = | 937.0 | nM | 6.03 | Inhibition of human recombinant C-terminal His-tagged HDAC3 (1 to 428 residues)/... | 39256214 |
| Histone deacetylase 2 | IC50 | = | 1924.0 | nM | 5.72 | Inhibition of C-terminal FLAG-tagged full length human recombinant HDAC2 (1 to 4... | 39256214 |
| 5-hydroxytryptamine receptor 6 | Ki | = | 3392.0 | nM | 5.47 | Displacement of [3H]-LSD from human 5-HT6 receptor extracted from CHO-K1 cell me... | 39256214 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39256214 | 10.1021/acs.jmedchem.4c01367 | Unchecked | 6 |
| 39256214 | 10.1021/acs.jmedchem.4c01367 | Drosophila | 3 |
| 39256214 | 10.1021/acs.jmedchem.4c01367 | SH-SY5Y | 3 |
| 39256214 | 10.1021/acs.jmedchem.4c01367 | Histone deacetylase 6 | 2 |
| 39256214 | 10.1021/acs.jmedchem.4c01367 | ADMET | 2 |
| 39256214 | 10.1021/acs.jmedchem.4c01367 | Caenorhabditis elegans | 2 |
| 39256214 | 10.1021/acs.jmedchem.4c01367 | Histone deacetylase 1 | 1 |
| 39256214 | 10.1021/acs.jmedchem.4c01367 | Amine oxidase [flavin-containing] B | 1 |
| 39256214 | 10.1021/acs.jmedchem.4c01367 | Acetylcholinesterase | 1 |
| 39256214 | 10.1021/acs.jmedchem.4c01367 | Cholinesterase | 1 |
| 39256214 | 10.1021/acs.jmedchem.4c01367 | Histamine H3 receptor | 1 |
| 39256214 | 10.1021/acs.jmedchem.4c01367 | 5-hydroxytryptamine receptor 6 | 1 |
| 39256214 | 10.1021/acs.jmedchem.4c01367 | Histone deacetylase 2 | 1 |
| 39256214 | 10.1021/acs.jmedchem.4c01367 | Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) | 1 |
Data from ChEMBL 36 via Core Engine