Compound Detail
CHEMBL5206074
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C[C@@H](c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CC(Cc2ccc(C(=O)Nc3ccccc3N)cc2)C1
Basic Information
| ChEMBL ID | CHEMBL5206074 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | INDDKWKJTWMRQK-SFHVURJKSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
511.6
MW (Da)
4.30
ALogP
7
HBA
3
HBD
121.9
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A CHEMBL3535 | IC50 | 7.24 | 7.24 | 57.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.0 | 7.0 | 99.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 6.26 | 6.26 | 545.0 | 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 | = | 57.0 | nM | 7.24 | Inhibition of PDE9 (unknown origin) | 33143937 |
| Histone deacetylase 1 | IC50 | = | 99.0 | nM | 7.0 | Inhibition of HDAC1 (unknown origin) | 33143937 |
| Histone deacetylase 2 | IC50 | = | 545.0 | nM | 6.26 | 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