Compound Detail
CHEMBL56157
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Basic Information
| ChEMBL ID | CHEMBL56157 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OHNRIRRJDYNPPW-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
303.4
MW (Da)
2.35
ALogP
3
HBA
4
HBD
94.2
PSA (Ų)
0.34
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-1080 CHEMBL614580 | IC50 | 9.85 | 8.35 | 0.1 | 2 |
| MDA-MB-435 CHEMBL614697 | IC50 | 9.82 | 8.32 | 0.1 | 2 |
| Histone deacetylase CHEMBL2093865 | IC50 | 7.84 | 7.84 | 14.6 | 1 |
| Histone deacetylase (HDAC1 and HDAC2) CHEMBL2111429 | IC50 | 7.84 | 7.84 | 14.6 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-1080 | IC50 | = | 0.14 | nM | 9.85 | Antiproliferative activity against human HT1080 cells | 29505935 |
| MDA-MB-435 | IC50 | = | 0.15 | nM | 9.82 | Antiproliferative activity against human MDA435 cells | 29505935 |
| Histone deacetylase | IC50 | = | 14.6 | nM | 7.84 | Inhibitory concentration against human histone deacetylase | 14613312 |
| Histone deacetylase (HDAC1 and HDAC2) | IC50 | = | 14.6 | nM | 7.84 | Inhibitory activity was tested against histone deacetylase (HDAC). | 12749893 |
| Histone deacetylase (HDAC1 and HDAC2) | IC50 | = | 14.6 | nM | 7.84 | Inhibition of HDAC1/2 in human K562 nuclear extract using (QSY-7)-RGGRGLGK(Ac)-G... | 29505935 |
| HT-1080 | IC50 | = | 140.0 | nM | 6.85 | Inhibitory concentration against HT1080 cells proliferation | 14613312 |
| MDA-MB-435 | IC50 | = | 150.0 | nM | 6.82 | Inhibitory concentration against MDA-435 cells proliferation | 14613312 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12749893 | 10.1016/s0960-894x(03)00301-9 | Mus musculus | 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 |
| 29505935 | 10.1016/j.ejmech.2018.02.065 | MDA-MB-435 | 1 |
| 29505935 | 10.1016/j.ejmech.2018.02.065 | HT-1080 | 1 |
| 29505935 | 10.1016/j.ejmech.2018.02.065 | Histone deacetylase (HDAC1 and HDAC2) | 1 |
Data from ChEMBL 36 via Core Engine