Compound Detail
CHEMBL1213539
NILTUBACIN Enter ChEMBL ID:
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O=C(O)CCCCCCC(=O)Nc1ccc([C@H]2O[C@@H](CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)C[C@@H](c3ccc(CO)cc3)O2)cc1
Basic Information
| ChEMBL ID | CHEMBL1213539 |
| Name | NILTUBACIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WLLKRNCIQXOQHG-YXQOSMAKSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
706.9
MW (Da)
9.20
ALogP
8
HBA
3
HBD
131.1
PSA (Ų)
0.07
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 8 CHEMBL3192 | Ki | 6.12 | 6.12 | 750.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | Ki | 5.66 | 5.66 | 2200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 8 | Ki | = | 750.0 | nM | 6.12 | Activity of human HDAC8 | 20139990 |
| Histone deacetylase 6 | Ki | = | 2200.0 | nM | 5.66 | Inhibition of human HDAC6 | 20139990 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20139990 | 10.1038/nchembio.313 | Histone deacetylase 6 | 1 |
| 20139990 | 10.1038/nchembio.313 | Histone deacetylase 8 | 1 |
Data from ChEMBL 36 via Core Engine