Compound Detail
CHEMBL3409823
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C/C(=N/NC(=O)c1sc2c(c1N)CCCC2)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL3409823 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ASZLRIXDSVMXSV-QQXSKIMKSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
482.6
MW (Da)
4.47
ALogP
6
HBA
3
HBD
113.7
PSA (Ų)
0.36
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | IC50 | 4.7 | 4.645 | 20000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | IC50 | = | 20000.0 | nM | 4.7 | Cytotoxicity against human HepG2 cells assessed as surviving fraction ratio incu... | 25618015 |
| HepG2 | IC50 | = | 25500.0 | nM | 4.59 | Cytotoxicity against human HepG2 cells assessed as surviving fraction ratio afte... | 25618015 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25618015 | 10.1016/j.ejmech.2015.01.036 | HepG2 | 10 |
Data from ChEMBL 36 via Core Engine