Compound Detail
CHEMBL5189808
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Basic Information
| ChEMBL ID | CHEMBL5189808 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XBOCJJKBIHPDJL-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
463.5
MW (Da)
3.52
ALogP
4
HBA
3
HBD
98.7
PSA (Ų)
0.35
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.11 | 7.11 | 77.0 | 1 |
| HAL-01 CHEMBL2366142 | IC50 | 5.56 | 5.56 | 2750.0 | 1 |
| Jurkat CHEMBL397 | IC50 | 5.21 | 5.21 | 6230.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 5.04 | 5.04 | 9150.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 13.0 | nM | 7.89 | Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1215 residues)... | 36351184 |
| Histone deacetylase 1 | IC50 | = | 77.0 | nM | 7.11 | Inhibition of recombinant human C-terminal FLAG/His-tagged HDAC1 (1 to 482 resid... | 36351184 |
| HAL-01 | IC50 | = | 2750.0 | nM | 5.56 | Cytotoxicity against human HAL-01 cells assessed as inhibition of cell growth me... | 36351184 |
| Jurkat | IC50 | = | 6230.0 | nM | 5.21 | Cytotoxicity against human Jurkat cells assessed as inhibition of cell growth me... | 36351184 |
| HL-60 | IC50 | = | 9150.0 | nM | 5.04 | Cytotoxicity against human HL-60 cells assessed as inhibition of cell growth mea... | 36351184 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36351184 | 10.1021/acs.jmedchem.2c01418 | Histone deacetylase 1 | 1 |
| 36351184 | 10.1021/acs.jmedchem.2c01418 | Histone deacetylase 6 | 1 |
| 36351184 | 10.1021/acs.jmedchem.2c01418 | Unchecked | 1 |
| 36351184 | 10.1021/acs.jmedchem.2c01418 | HAL-01 | 1 |
| 36351184 | 10.1021/acs.jmedchem.2c01418 | HL-60 | 1 |
| 36351184 | 10.1021/acs.jmedchem.2c01418 | Jurkat | 1 |
Data from ChEMBL 36 via Core Engine