Compound Detail
CHEMBL5435916
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COc1cccc(CNC(=O)c2csc(-c3nnn(Cc4ccc(-c5nnc(C(F)F)o5)cc4)n3)c2)c1
Basic Information
| ChEMBL ID | CHEMBL5435916 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TUEYJVHCSFWWHE-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
523.5
MW (Da)
4.38
ALogP
10
HBA
1
HBD
120.8
PSA (Ų)
0.30
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 8.8 | 8.4 | 1.6 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 160.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 1.585 | nM | 8.8 | Inhibition of full length TEV-cleavable N-terminal His6-tagged human recombinant... | 37797307 |
| Histone deacetylase 6 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of HDAC6 in human BEAS-2B cells assessed as deacetylation of acetylat... | 37797307 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37797307 | 10.1021/acs.jmedchem.3c01269 | Histone deacetylase 6 | 2 |
| 37797307 | 10.1021/acs.jmedchem.3c01269 | No relevant target | 1 |
| 37797307 | 10.1021/acs.jmedchem.3c01269 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine