Compound Detail
CHEMBL4204146
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CCCc1nn(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(C(=O)NO)cc4F)ccc3OCC)nc12
Basic Information
| ChEMBL ID | CHEMBL4204146 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GQTBRXQKYSJCQL-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
479.5
MW (Da)
3.52
ALogP
7
HBA
3
HBD
122.1
PSA (Ų)
0.26
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.06 | 7.06 | 87.0 | 1 |
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827 | IC50 | 6.83 | 6.83 | 149.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 5.69 | 5.69 | 2030.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 4.84 | 4.84 | 14600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 87.0 | nM | 7.06 | Inhibition of full length human recombinant N-terminal GST-tagged HDAC6 expresse... | 29549837 |
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 149.0 | nM | 6.83 | Inhibition of full length human recombinant N-terminal GST-tagged PDE5A1 express... | 29549837 |
| Histone deacetylase 1 | IC50 | = | 2030.0 | nM | 5.69 | Inhibition of full length human recombinant C-terminal FLAG/His-tagged HDAC1 exp... | 29549837 |
| Histone deacetylase 2 | IC50 | = | 14600.0 | nM | 4.84 | Inhibition of full length human recombinant C-terminal His-tagged HDAC2 expresse... | 29549837 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29549837 | 10.1016/j.ejmech.2018.03.005 | Unchecked | 5 |
| 29549837 | 10.1016/j.ejmech.2018.03.005 | Histone deacetylase 6 | 4 |
| 29549837 | 10.1016/j.ejmech.2018.03.005 | Histone deacetylase 1 | 1 |
| 29549837 | 10.1016/j.ejmech.2018.03.005 | Histone deacetylase 2 | 1 |
| 29549837 | 10.1016/j.ejmech.2018.03.005 | No relevant target | 1 |
| 29549837 | 10.1016/j.ejmech.2018.03.005 | THLE-2 | 1 |
| 29549837 | 10.1016/j.ejmech.2018.03.005 | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
Data from ChEMBL 36 via Core Engine