Compound Detail
CHEMBL4072045
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
CN1C(=O)C2CN(Cc3c2c2cc(OCCN4CCOCC4)ccc2n3Cc2ccc(C(=O)NO)cc2)C1=O.Cl
Basic Information
| ChEMBL ID | CHEMBL4072045 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ACFPHWYKTQAYSL-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4117731 |
| Active Moiety | CHEMBL4117731 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
533.6
MW (Da)
2.01
ALogP
8
HBA
2
HBD
116.6
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | Ki | 9.32 | 9.32 | 0.5 | 1 |
| Histone deacetylase 2 CHEMBL1937 | Ki | 6.5 | 6.5 | 313.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | Ki | 6.14 | 6.14 | 721.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | Ki | = | 0.48 | nM | 9.32 | Inhibition of full length recombinant human N-terminal GST-tagged HDAC6 expresse... | 29589441 |
| Histone deacetylase 2 | Ki | = | 313.0 | nM | 6.5 | Inhibition of full length recombinant human C-terminal GST-tagged HDAC2 expresse... | 29589441 |
| Histone deacetylase 8 | Ki | = | 721.0 | nM | 6.14 | Inhibition of recombinant human C-terminal His-tagged HDAC8 (1 to 377 residues) ... | 29589441 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29589441 | 10.1021/acs.jmedchem.7b01593 | Mus musculus | 6 |
| 29589441 | 10.1021/acs.jmedchem.7b01593 | Histone deacetylase 8 | 1 |
| 29589441 | 10.1021/acs.jmedchem.7b01593 | Histone deacetylase 2 | 1 |
| 29589441 | 10.1021/acs.jmedchem.7b01593 | Histone deacetylase 6 | 1 |
Data from ChEMBL 36 via Core Engine