Compound Detail
CHEMBL3409824
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COc1ccc(-c2c(C#N)c(N)n(/N=C(/C)c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)c(=O)c2C#N)cc1
Basic Information
| ChEMBL ID | CHEMBL3409824 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CXTZBNFRCFABFQ-APTWKGOFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
552.6
MW (Da)
4.23
ALogP
9
HBA
2
HBD
163.4
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | IC50 | 4.5 | 4.5 | 31800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | IC50 | = | 31800.0 | nM | 4.5 | 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 | 5 |
Data from ChEMBL 36 via Core Engine