Compound Detail
CHEMBL5558823
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
Basic Information
| ChEMBL ID | CHEMBL5558823 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | APNNPXNFLOJVDO-VMPITWQZSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
338.4
MW (Da)
2.06
ALogP
4
HBA
3
HBD
83.1
PSA (Ų)
0.39
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) CHEMBL2111363 | IC50 | 8.56 | 8.56 | 2.7 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.9 | 7.9 | 12.7 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 7.17 | 7.17 | 67.7 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 7.05 | 7.05 | 88.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) | IC50 | = | 2.74 | nM | 8.56 | Inhibition of C-terminal His-tagged human HDAC3 (1 to 428 residues)/N-terminal G... | 38224650 |
| Histone deacetylase 1 | IC50 | = | 12.7 | nM | 7.9 | Inhibition of C-terminal 6XHis-tagged/FLAG-tagged full length human recombinant ... | 38224650 |
| MV4-11 | IC50 | = | 67.7 | nM | 7.17 | Antiproliferative activity against human MV4-11 cells harboring wild type p53 as... | 38224650 |
| Histone deacetylase 2 | IC50 | = | 88.5 | nM | 7.05 | Inhibition of C-terminal 6XHis-tagged full length human recombinant HDAC2 (1 to ... | 38224650 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38224650 | 10.1016/j.ejmech.2024.116127 | Histone deacetylase 1 | 1 |
| 38224650 | 10.1016/j.ejmech.2024.116127 | Histone deacetylase 2 | 1 |
| 38224650 | 10.1016/j.ejmech.2024.116127 | Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) | 1 |
| 38224650 | 10.1016/j.ejmech.2024.116127 | Nicotinamide phosphoribosyltransferase | 1 |
| 38224650 | 10.1016/j.ejmech.2024.116127 | MV4-11 | 1 |
Data from ChEMBL 36 via Core Engine