Compound Detail
CHEMBL3970271
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CCOc1ccc(C[C@H]2CC[C@H](C(=O)NO)CC2)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL3970271 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AONVKJLKWPTTHS-KOMQPUFPSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
453.5
MW (Da)
3.14
ALogP
7
HBA
3
HBD
122.1
PSA (Ų)
0.37
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 6.29 | 6.29 | 515.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.17 | 6.17 | 672.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 13.0 | nM | 7.89 | Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 express... | 27606546 |
| Histone deacetylase 6 | IC50 | = | 515.0 | nM | 6.29 | Inhibition of full length recombinant human N-terminal GST tagged HDAC6 expresse... | 27606546 |
| Histone deacetylase 1 | IC50 | = | 672.0 | nM | 6.17 | Inhibition of full length recombinant human C-terminal His/Flag-tagged HDAC1 exp... | 27606546 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27606546 | 10.1021/acs.jmedchem.6b00908 | NON-PROTEIN TARGET | 6 |
| 27606546 | 10.1021/acs.jmedchem.6b00908 | Histone deacetylase 6 | 5 |
| 27606546 | 10.1021/acs.jmedchem.6b00908 | cGMP-specific 3',5'-cyclic phosphodiesterase | 3 |
| 27606546 | 10.1021/acs.jmedchem.6b00908 | Histone deacetylase 1 | 1 |
| 27606546 | 10.1021/acs.jmedchem.6b00908 | Histone deacetylase 2 | 1 |
| 27606546 | 10.1021/acs.jmedchem.6b00908 | Mus musculus | 1 |
| 27606546 | 10.1021/acs.jmedchem.6b00908 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine