Compound Detail
CHEMBL3925737
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CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Nc4ccc(/C=C/C(=O)NO)cc4)ccc3OCC)nc12
Basic Information
| ChEMBL ID | CHEMBL3925737 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NHHCQXZWEHHKKQ-NTEUORMPSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
552.6
MW (Da)
2.99
ALogP
9
HBA
4
HBD
168.3
PSA (Ų)
0.13
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.08 | 7.08 | 84.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.45 | 6.45 | 356.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 5.88 | 5.88 | 1310.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 1.0 | nM | 9.0 | Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 express... | 27606546 |
| Histone deacetylase 6 | IC50 | = | 84.0 | nM | 7.08 | Inhibition of full length recombinant human N-terminal GST tagged HDAC6 expresse... | 27606546 |
| Histone deacetylase 1 | IC50 | = | 356.0 | nM | 6.45 | Inhibition of full length recombinant human C-terminal His/Flag-tagged HDAC1 exp... | 27606546 |
| Histone deacetylase 2 | IC50 | = | 1310.0 | nM | 5.88 | Inhibition of full length recombinant human C-terminal His-tagged HDAC2 expresse... | 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