Compound Detail
CHEMBL5287395
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Basic Information
| ChEMBL ID | CHEMBL5287395 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KPORKSKGJAFCSV-ZHACJKMWSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
432.5
MW (Da)
2.76
ALogP
8
HBA
2
HBD
125.8
PSA (Ų)
0.22
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.46 | 7.46 | 35.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.31 | 7.31 | 49.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| A549 CHEMBL392 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 35.0 | nM | 7.46 | Inhibition of HDAC1 (unknown origin) | 32791404 |
| Histone deacetylase 6 | IC50 | = | 49.0 | nM | 7.31 | Inhibition of HDAC6 (unknown origin) | 32791404 |
| A549 | IC50 | = | 600.0 | nM | 6.22 | Cytotoxicity against human A549 cells assessed as inhibition of cell growth by M... | 32791404 |
| PC-3 | IC50 | = | 600.0 | nM | 6.22 | Cytotoxicity against human PC-3 cells assessed as inhibition of cell growth by M... | 32791404 |
| HepG2 | IC50 | = | 600.0 | nM | 6.22 | Cytotoxicity against human HepG2 cells assessed as inhibition of cell growth by ... | 32791404 |
| MDA-MB-231 | IC50 | = | 600.0 | nM | 6.22 | Cytotoxicity against human MDA-MB-231 cells assessed as inhibition of cell growt... | 32791404 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32791404 | 10.1016/j.ejmech.2020.112679 | A549 | 1 |
| 32791404 | 10.1016/j.ejmech.2020.112679 | PC-3 | 1 |
| 32791404 | 10.1016/j.ejmech.2020.112679 | HepG2 | 1 |
| 32791404 | 10.1016/j.ejmech.2020.112679 | Histone deacetylase 1 | 1 |
| 32791404 | 10.1016/j.ejmech.2020.112679 | Histone deacetylase 6 | 1 |
| 32791404 | 10.1016/j.ejmech.2020.112679 | MDA-MB-231 | 1 |
| 32791404 | 10.1016/j.ejmech.2020.112679 | RWPE-1 | 1 |
| 32791404 | 10.1016/j.ejmech.2020.112679 | Vero | 1 |
Data from ChEMBL 36 via Core Engine