Compound Detail
CHEMBL191089
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Basic Information
| ChEMBL ID | CHEMBL191089 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QRDAPCMJAOQZSU-KQQUZDAGSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
314.3
MW (Da)
2.58
ALogP
4
HBA
2
HBD
71.3
PSA (Ų)
0.39
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.0 | 6.1825 | 100.0 | 4 |
| Histone deacetylase HD2 CHEMBL4919 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
| Histone deacetylase HD1B CHEMBL3541 | IC50 | 4.41 | 4.41 | 38800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 100.0 | nM | 7.0 | Inhibition of maize HD1-A | 31415174 |
| Unchecked | IC50 | = | 220.0 | nM | 6.66 | Inhibitory concentration against maize histone deacetylase 1-A (class IIa HDAC) | 15857140 |
| Unchecked | IC50 | = | 220.0 | nM | 6.66 | Inhibition of maize histone deacetylase 1A | 17698257 |
| Histone deacetylase HD2 | IC50 | = | 22000.0 | nM | 4.66 | Inhibitory concentration against maize histone deacetylase 2 | 15857140 |
| Unchecked | IC50 | = | 38800.0 | nM | 4.41 | Inhibitory concentration against maize histone deacetylase 1-B (class I HDAC) | 15857140 |
| Histone deacetylase HD1B | IC50 | = | 38800.0 | nM | 4.41 | Inhibition of maize histone deacetylase 1B | 17698257 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23693069 | 10.1016/j.bmc.2013.04.036 | Unchecked | 4 |
| 15857140 | 10.1021/jm049002a | Unchecked | 3 |
| 15857140 | 10.1021/jm049002a | Histone deacetylase HD2 | 2 |
| 17698257 | 10.1016/j.ejmech.2007.05.004 | Unchecked | 2 |
| 15857140 | 10.1021/jm049002a | Histone deacetylase 1 | 1 |
| 15857140 | 10.1021/jm049002a | Histone deacetylase 4 | 1 |
| 17698257 | 10.1016/j.ejmech.2007.05.004 | Histone deacetylase HD1B | 1 |
| 18701301 | 10.1016/j.bmc.2008.07.066 | Unchecked | 1 |
| 20491440 | 10.1021/jm100244y | Histone deacetylase 4 | 1 |
| 20491440 | 10.1021/jm100244y | Histone deacetylase 1 | 1 |
| 31415174 | 10.1021/acs.jmedchem.9b00924 | Unchecked | 1 |
| 35427739 | 10.1016/j.bmcl.2022.128732 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine