Compound Detail
CHEMBL5612700
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C#CCN1CCN(CCCOc2ccc3c(ccn3S(=O)(=O)c3ccc(C(=O)Nc4ccccc4N)cc3)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL5612700 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LGBHOVNURIPVBG-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
571.7
MW (Da)
3.73
ALogP
8
HBA
2
HBD
109.9
PSA (Ų)
0.17
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 140.0 | nM | 6.85 | Inhibition of C-terminal 6His/FLAG tagged full length human recombinant HDAC1 (1... | 39256214 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39256214 | 10.1021/acs.jmedchem.4c01367 | Histone deacetylase 6 | 2 |
| 39256214 | 10.1021/acs.jmedchem.4c01367 | Histone deacetylase 1 | 1 |
Data from ChEMBL 36 via Core Engine