Compound Detail
CHEMBL1255036
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Cc1ccc(S(=O)(=O)N2C/C(=C\c3ccccc3F)C(=O)/C(=C/c3ccccc3F)C2)cc1
Basic Information
| ChEMBL ID | CHEMBL1255036 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JGYBSUHFIPRGFP-NNFYUIBOSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
465.5
MW (Da)
5.01
ALogP
3
HBA
0
HBD
54.5
PSA (Ų)
0.51
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SMMC-7721 CHEMBL613831 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.1 | 5.1 | 7900.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.85 | 4.85 | 14200.0 | 1 |
| L02 CHEMBL4296457 | IC50 | 4.78 | 4.78 | 16700.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SMMC-7721 | IC50 | = | 4100.0 | nM | 5.39 | Cytotoxicity against human SMMC-7721 cells assessed as reduction in cell viabili... | 32371335 |
| Unchecked | IC50 | = | 7900.0 | nM | 5.1 | Cytotoxicity against human HHL-5 cells assessed as reduction in cell viability i... | 32371335 |
| HepG2 | IC50 | = | 14200.0 | nM | 4.85 | Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... | 32371335 |
| L02 | IC50 | = | 16700.0 | nM | 4.78 | Cytotoxicity against human L02 cells assessed as reduction in cell viability inc... | 32371335 |
| NON-PROTEIN TARGET | IC50 | = | 50000.0 | nM | 4.3 | Antiproliferative activity against human H441 cells assessed as decrease of hexo... | 20638855 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20638855 | 10.1016/j.bmc.2010.06.055 | NON-PROTEIN TARGET | 1 |
| 32371335 | 10.1016/j.ejmech.2020.112366 | HepG2 | 1 |
| 32371335 | 10.1016/j.ejmech.2020.112366 | SMMC-7721 | 1 |
| 32371335 | 10.1016/j.ejmech.2020.112366 | Unchecked | 1 |
| 32371335 | 10.1016/j.ejmech.2020.112366 | L02 | 1 |
| 32371335 | 10.1016/j.ejmech.2020.112366 | RAW264.7 | 1 |
Data from ChEMBL 36 via Core Engine