Compound Detail
CHEMBL3759982
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Basic Information
| ChEMBL ID | CHEMBL3759982 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AEIVDBATQVVQFS-RCCKNPSSSA-N |
6
Targets
6
Activities
2
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
353.4
MW (Da)
3.26
ALogP
4
HBA
3
HBD
90.8
PSA (Ų)
0.28
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.22
EC50 1 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 8.68 | 8.68 | 2.1 | 1 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 8.47 | 8.47 | 3.4 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.68 | 6.68 | 210.0 | 1 |
| Histone deacetylase 8 CHEMBL3797017 | IC50 | 6.05 | 6.05 | 891.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 60.0 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 0.6 | nM | 9.22 | Inhibition of human recombinant HDAC6 using acetyllysine tripeptide coupled with... | 26804233 |
| Histone deacetylase 1 | IC50 | = | 1.4 | nM | 8.85 | Inhibition of human recombinant HDAC1 using acetyllysine tripeptide coupled with... | 26804233 |
| Histone deacetylase 2 | IC50 | = | 2.1 | nM | 8.68 | Inhibition of human recombinant HDAC2 using acetyllysine tripeptide coupled with... | 26804233 |
| Histone deacetylase 3 | IC50 | = | 3.4 | nM | 8.47 | Inhibition of human recombinant HDAC3 using acetyllysine tripeptide coupled with... | 26804233 |
| Unchecked | EC50 | = | 210.0 | nM | 6.68 | Inhibition of HDAC in mouse forebrain primary neurons assessed as acetylation of... | 26804233 |
| Histone deacetylase 8 | IC50 | = | 891.25 | nM | 6.05 | Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate... | 28259528 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26804233 | 10.1016/j.bmcl.2016.01.022 | Histone deacetylase 1 | 2 |
| 26804233 | 10.1016/j.bmcl.2016.01.022 | Histone deacetylase 2 | 2 |
| 26804233 | 10.1016/j.bmcl.2016.01.022 | Histone deacetylase 3 | 2 |
| 26804233 | 10.1016/j.bmcl.2016.01.022 | Unchecked | 1 |
| 26804233 | 10.1016/j.bmcl.2016.01.022 | Brain | 1 |
| 26804233 | 10.1016/j.bmcl.2016.01.022 | Histone deacetylase 6 | 1 |
| 26804233 | 10.1016/j.bmcl.2016.01.022 | Histone deacetylase 5 | 1 |
| 28259528 | 10.1016/j.bmc.2017.02.020 | Histone deacetylase 8 | 1 |
Data from ChEMBL 36 via Core Engine