Compound Detail
CHEMBL3978271
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCCc1nn(C)c2c(=O)[nH]c(-c3cc(NCC4CCN(c5ncc(C(=O)NO)cn5)CC4)ccc3OCC)nc12
Basic Information
| ChEMBL ID | CHEMBL3978271 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VAGXJSNOXOLDAD-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
561.6
MW (Da)
2.91
ALogP
11
HBA
4
HBD
163.2
PSA (Ų)
0.17
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.93 | 6.93 | 118.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 6.15 | 6.15 | 709.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 6.15 | 6.15 | 712.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 17.0 | nM | 7.77 | Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 express... | 27606546 |
| Histone deacetylase 1 | IC50 | = | 118.0 | nM | 6.93 | Inhibition of full length recombinant human C-terminal His/Flag-tagged HDAC1 exp... | 27606546 |
| Histone deacetylase 2 | IC50 | = | 712.0 | nM | 6.15 | Inhibition of full length recombinant human C-terminal His-tagged HDAC2 expresse... | 27606546 |
| Histone deacetylase 6 | IC50 | = | 709.0 | nM | 6.15 | Inhibition of full length recombinant human N-terminal GST tagged HDAC6 expresse... | 27606546 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27606546 | 10.1021/acs.jmedchem.6b00908 | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
| 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 | Histone deacetylase 6 | 1 |
| 27606546 | 10.1021/acs.jmedchem.6b00908 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine