Compound Detail
CHEMBL5172893
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C[C@H]1CN(Cc2ccc(/C=C/C(=O)NO)cc2)C[C@@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL5172893 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZRIDRENRJOMKEQ-XSKGNTKESA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
478.6
MW (Da)
2.23
ALogP
8
HBA
3
HBD
125.4
PSA (Ų)
0.28
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A CHEMBL3535 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.86 | 6.86 | 138.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 6.29 | 6.29 | 508.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 5.9 | 5.9 | 1250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A | IC50 | = | 8.0 | nM | 8.1 | Inhibition of PDE9 (unknown origin) | 33143937 |
| Histone deacetylase 1 | IC50 | = | 138.0 | nM | 6.86 | Inhibition of HDAC1 (unknown origin) | 33143937 |
| Histone deacetylase 6 | IC50 | = | 508.0 | nM | 6.29 | Inhibition of HDAC6 (unknown origin) | 33143937 |
| Histone deacetylase 2 | IC50 | = | 1250.0 | nM | 5.9 | Inhibition of HDAC2 (unknown origin) | 33143937 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33143937 | 10.1016/j.ejmech.2020.112844 | Histone deacetylase 1 | 1 |
| 33143937 | 10.1016/j.ejmech.2020.112844 | Histone deacetylase 2 | 1 |
| 33143937 | 10.1016/j.ejmech.2020.112844 | Histone deacetylase 6 | 1 |
| 33143937 | 10.1016/j.ejmech.2020.112844 | High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A | 1 |
| 33143937 | 10.1016/j.ejmech.2020.112844 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine