Compound Detail
CHEMBL5202439
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O=C(CCCCc1cn(-c2ccc(C(=O)c3c(-c4ccc(O)cc4)sc4cc(O)ccc34)cc2)nn1)NO
Basic Information
| ChEMBL ID | CHEMBL5202439 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AZDHPMIXKKYTJG-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
528.6
MW (Da)
5.01
ALogP
9
HBA
4
HBD
137.6
PSA (Ų)
0.09
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 5.74 | 5.74 | 1820.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of HDAC6 (unknown origin) | 33143937 |
| Histone deacetylase 1 | IC50 | = | 1820.0 | nM | 5.74 | Inhibition of recombinant human HDAC1 using Boc-L-Lys (Ac)-AMC as substrate incu... | 33143937 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33143937 | 10.1016/j.ejmech.2020.112844 | Histone deacetylase 6 | 1 |
| 33143937 | 10.1016/j.ejmech.2020.112844 | Histone deacetylase 1 | 1 |
Data from ChEMBL 36 via Core Engine