Compound Detail
CHEMBL5219590
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccccc3n(C)c2=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL5219590 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XLXMVDANDBLJOJ-RPBOFIJWSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
531.7
MW (Da)
4.75
ALogP
6
HBA
2
HBD
100.1
PSA (Ų)
0.35
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 2 CHEMBL1937 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 6.18 | 6.18 | 660.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 2 | IC50 | = | 2.5 | nM | 8.6 | Inhibition of human full length FLAG-tagged HDAC2 expressed in baculovirus infec... | 33797924 |
| Histone deacetylase 6 | IC50 | = | 660.0 | nM | 6.18 | Inhibition of HDAC6 (unknown origin) using BML-KI104 as substrate preincubated f... | 33797924 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of human ERG | 33797924 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33797924 | 10.1021/acs.jmedchem.0c02150 | Unchecked | 2 |
| 33797924 | 10.1021/acs.jmedchem.0c02150 | Histone deacetylase 1 | 1 |
| 33797924 | 10.1021/acs.jmedchem.0c02150 | Histone deacetylase 2 | 1 |
| 33797924 | 10.1021/acs.jmedchem.0c02150 | Histone deacetylase 3 | 1 |
| 33797924 | 10.1021/acs.jmedchem.0c02150 | Histone deacetylase 6 | 1 |
| 33797924 | 10.1021/acs.jmedchem.0c02150 | Histone deacetylase 8 | 1 |
| 33797924 | 10.1021/acs.jmedchem.0c02150 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine