Compound Detail
CHEMBL5550071
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Basic Information
| ChEMBL ID | CHEMBL5550071 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XFCDIVOWAPYSPP-ZHACJKMWSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
332.4
MW (Da)
2.19
ALogP
4
HBA
3
HBD
83.1
PSA (Ų)
0.31
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) CHEMBL2111363 | IC50 | 7.7 | 7.7 | 20.1 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.1 | 7.1 | 79.3 | 1 |
| Nicotinamide phosphoribosyltransferase CHEMBL1744525 | IC50 | 6.58 | 6.58 | 261.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 6.47 | 6.47 | 338.7 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 6.36 | 6.36 | 434.3 | 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 | = | 20.13 | nM | 7.7 | Inhibition of C-terminal His-tagged human HDAC3 (1 to 428 residues)/N-terminal G... | 38224650 |
| Histone deacetylase 1 | IC50 | = | 79.3 | nM | 7.1 | Inhibition of C-terminal 6XHis-tagged/FLAG-tagged full length human recombinant ... | 38224650 |
| Nicotinamide phosphoribosyltransferase | IC50 | = | 261.0 | nM | 6.58 | Inhibition of N-terminal GST-tagged human recombinant NAMPT (2 to 491 residues) ... | 38224650 |
| Histone deacetylase 2 | IC50 | = | 338.7 | nM | 6.47 | Inhibition of C-terminal 6XHis-tagged full length human recombinant HDAC2 (1 to ... | 38224650 |
| MV4-11 | IC50 | = | 434.3 | nM | 6.36 | Antiproliferative activity against human MV4-11 cells harboring wild type p53 as... | 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