Compound Detail
CHEMBL4866591
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Basic Information
| ChEMBL ID | CHEMBL4866591 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XUJKZZCPYFRKHC-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
330.4
MW (Da)
2.50
ALogP
4
HBA
3
HBD
87.7
PSA (Ų)
0.37
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase CHEMBL2093865 | IC50 | 5.76 | 5.595 | 1720.0 | 2 |
| CAL-27 CHEMBL1075408 | IC50 | 5.45 | 5.45 | 3570.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 5.2 | 5.2 | 6280.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase | IC50 | = | 1720.0 | nM | 5.76 | Inhibition of HDAC in human CAL-27 cells using Boc-Lys (acetyl)-AMC as substrate... | 33360560 |
| CAL-27 | IC50 | = | 3570.0 | nM | 5.45 | Antiproliferative activity against human CAL-27 cells assessed as reduction in c... | 33360560 |
| Histone deacetylase | IC50 | = | 3710.0 | nM | 5.43 | Inhibition of HDAC in human A2780 cells using Boc-Lys (acetyl)-AMC as substrate ... | 33360560 |
| A2780 | IC50 | = | 6280.0 | nM | 5.2 | Antiproliferative activity against human A2780 cells assessed as reduction in ce... | 33360560 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33360560 | 10.1016/j.ejmech.2020.113095 | Histone deacetylase | 2 |
| 33360560 | 10.1016/j.ejmech.2020.113095 | A2780 | 1 |
| 33360560 | 10.1016/j.ejmech.2020.113095 | CAL-27 | 1 |
Data from ChEMBL 36 via Core Engine