Compound Detail
CHEMBL57792
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Basic Information
| ChEMBL ID | CHEMBL57792 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WBWKROXBLJWTKY-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
333.4
MW (Da)
2.36
ALogP
4
HBA
4
HBD
103.5
PSA (Ų)
0.32
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase CHEMBL2093865 | IC50 | 8.51 | 8.51 | 3.1 | 2 |
| Histone deacetylase (HDAC1 and HDAC2) CHEMBL2111429 | IC50 | 8.51 | 8.51 | 3.1 | 1 |
| HT-1080 CHEMBL614580 | IC50 | 6.92 | 6.92 | 120.0 | 2 |
| MDA-MB-435 CHEMBL614697 | IC50 | 6.89 | 6.89 | 130.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase | IC50 | = | 3.1 | nM | 8.51 | Inhibitory concentration against human histone deacetylase | 14613312 |
| Histone deacetylase (HDAC1 and HDAC2) | IC50 | = | 3.1 | nM | 8.51 | Inhibitory activity was tested against histone deacetylase (HDAC). | 12749893 |
| Histone deacetylase | IC50 | = | 3.1 | nM | 8.51 | Inhibition of HDAC in human K562 cell extracts using (QSY-7)-RGGRGLGK(Ac)-GGARRH... | 31536895 |
| HT-1080 | IC50 | = | 120.0 | nM | 6.92 | Inhibitory concentration against HT1080 cells proliferation | 14613312 |
| HT-1080 | IC50 | = | 120.0 | nM | 6.92 | Antiproliferative activity against HT1080 (human fibrosarcoma) cell line. | 12749893 |
| MDA-MB-435 | IC50 | = | 130.0 | nM | 6.89 | Inhibitory concentration against MDA-435 cells proliferation | 14613312 |
| MDA-MB-435 | IC50 | = | 130.0 | nM | 6.89 | Antiproliferative activity against MDA-435 (human breast carcinoma) cell line. | 12749893 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31536895 | 10.1016/j.ejmech.2019.111691 | Histone deacetylase | 2 |
| 14613312 | 10.1021/jm0303094 | Histone deacetylase | 1 |
| 14613312 | 10.1021/jm0303094 | HT-1080 | 1 |
| 14613312 | 10.1021/jm0303094 | MDA-MB-435 | 1 |
| 12749893 | 10.1016/s0960-894x(03)00301-9 | Histone deacetylase (HDAC1 and HDAC2) | 1 |
| 12749893 | 10.1016/s0960-894x(03)00301-9 | HT-1080 | 1 |
| 12749893 | 10.1016/s0960-894x(03)00301-9 | MDA-MB-435 | 1 |
Data from ChEMBL 36 via Core Engine