Compound Detail
CHEMBL5559648
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Basic Information
| ChEMBL ID | CHEMBL5559648 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VCLVJEOEQLBTEN-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
351.4
MW (Da)
2.14
ALogP
4
HBA
4
HBD
98.9
PSA (Ų)
0.39
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) CHEMBL2111363 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 8.09 | 8.09 | 8.2 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 7.5 | 7.5 | 31.4 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 7.29 | 7.29 | 51.5 | 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 | = | 2.42 | nM | 8.62 | Inhibition of C-terminal His-tagged human HDAC3 (1 to 428 residues)/N-terminal G... | 38224650 |
| Histone deacetylase 1 | IC50 | = | 8.17 | nM | 8.09 | Inhibition of C-terminal 6XHis-tagged/FLAG-tagged full length human recombinant ... | 38224650 |
| MV4-11 | IC50 | = | 31.4 | nM | 7.5 | Antiproliferative activity against human MV4-11 cells harboring wild type p53 as... | 38224650 |
| Histone deacetylase 2 | IC50 | = | 51.5 | nM | 7.29 | 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