Compound Detail
CHEMBL4451049
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COc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)/C=C/C(=O)c1ccc(C)cc1)C1CCCCC1
Basic Information
| ChEMBL ID | CHEMBL4451049 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GAIRAQHWWXYQQO-QURGRASLSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
516.7
MW (Da)
6.09
ALogP
4
HBA
1
HBD
75.7
PSA (Ų)
0.32
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| U-87 MG CHEMBL614247 | IC50 | 5.85 | 5.85 | 1410.0 | 1 |
| HaCaT CHEMBL614392 | IC50 | 5.81 | 5.81 | 1560.0 | 1 |
| PBMC CHEMBL613107 | IC50 | 5.79 | 5.79 | 1620.0 | 1 |
| SH-SY5Y CHEMBL614910 | IC50 | 5.75 | 5.75 | 1770.0 | 1 |
| Thioredoxin reductase 1, cytoplasmic CHEMBL6035 | IC50 | 5.51 | 5.51 | 3120.0 | 1 |
| Thioredoxin reductase 1, cytoplasmic CHEMBL1927 | IC50 | 5.28 | 4.785 | 5280.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| U-87 MG | IC50 | = | 1410.0 | nM | 5.85 | Cytotoxicity against human U87 cells assessed as reduction in cell viability inc... | 31400708 |
| HaCaT | IC50 | = | 1560.0 | nM | 5.81 | Cytotoxicity against human HaCaT assessed as reduction in cell viability incubat... | 31400708 |
| PBMC | IC50 | = | 1620.0 | nM | 5.79 | Cytotoxicity against human PBMC assessed as reduction in cell viability incubate... | 31400708 |
| SH-SY5Y | IC50 | = | 1770.0 | nM | 5.75 | Cytotoxicity against human SH-SY5Y cells assessed as reduction in cell viability... | 31400708 |
| Thioredoxin reductase 1, cytoplasmic | IC50 | = | 3120.0 | nM | 5.51 | Inhibition of rat TrxR1 using DTNB as substrate preincubated for 15 mins followe... | 31400708 |
| Thioredoxin reductase 1, cytoplasmic | IC50 | = | 5280.0 | nM | 5.28 | Inhibition of TrxR1 (unknown origin) using DTNB as substrate preincubated for 30... | 31400708 |
| Thioredoxin reductase 1, cytoplasmic | IC50 | = | 51240.0 | nM | 4.29 | Inhibition of TrxR in human SH-SY5Y cells using DTNB as substrate preincubated f... | 31400708 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31400708 | 10.1016/j.ejmech.2019.111580 | SH-SY5Y | 7 |
| 31400708 | 10.1016/j.ejmech.2019.111580 | HaCaT | 7 |
| 31400708 | 10.1016/j.ejmech.2019.111580 | Thioredoxin reductase 1, cytoplasmic | 4 |
| 31400708 | 10.1016/j.ejmech.2019.111580 | U-87 MG | 3 |
| 31400708 | 10.1016/j.ejmech.2019.111580 | PBMC | 1 |
Data from ChEMBL 36 via Core Engine