Compound Detail
CHEMBL4208487
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Basic Information
| ChEMBL ID | CHEMBL4208487 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GTHGSJGOJCVXEE-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
439.5
MW (Da)
2.82
ALogP
7
HBA
3
HBD
121.6
PSA (Ų)
0.37
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827 | IC50 | 8.3 | 8.3 | 5.0 | 2 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.68 | 6.61 | 208.0 | 2 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 6.07 | 6.07 | 854.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 5.9 | 5.9 | 1260.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 5.0 | nM | 8.3 | Inhibition of PDE5A (unknown origin) | 29549837 |
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 5.0 | nM | 8.3 | Inhibition of PDE5A (unknown origin) | 38614063 |
| Histone deacetylase 6 | IC50 | = | 110.0 | nM | 6.96 | Inhibition of HDAC6 (unknown origin) | 29549837 |
| Histone deacetylase 1 | IC50 | = | 208.0 | nM | 6.68 | Inhibition of HDAC1 (unknown origin) | 38614063 |
| Histone deacetylase 1 | IC50 | = | 286.0 | nM | 6.54 | Inhibition of HDAC1 (unknown origin) | 29549837 |
| Histone deacetylase 3 | IC50 | = | 854.0 | nM | 6.07 | Inhibition of HDAC3 (unknown origin) | 29549837 |
| Histone deacetylase 2 | IC50 | = | 1260.0 | nM | 5.9 | Inhibition of HDAC2 (unknown origin) | 29549837 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29549837 | 10.1016/j.ejmech.2018.03.005 | Histone deacetylase 6 | 1 |
| 29549837 | 10.1016/j.ejmech.2018.03.005 | Histone deacetylase 3 | 1 |
| 29549837 | 10.1016/j.ejmech.2018.03.005 | Histone deacetylase 2 | 1 |
| 29549837 | 10.1016/j.ejmech.2018.03.005 | Histone deacetylase 1 | 1 |
| 29549837 | 10.1016/j.ejmech.2018.03.005 | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
| 38614063 | 10.1016/j.ejmech.2024.116386 | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
| 38614063 | 10.1016/j.ejmech.2024.116386 | Histone deacetylase 1 | 1 |
Data from ChEMBL 36 via Core Engine