Compound Detail
CHEMBL3416249
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O=C1/C(=C/c2coc3ccccc3c2=O)N=C(c2ccc(Cl)cc2)N1c1ccc(S(=O)(=O)Nc2ncccn2)cc1
Basic Information
| ChEMBL ID | CHEMBL3416249 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NPQLGJWBVZLBFU-JLPGSUDCSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
584.0
MW (Da)
4.87
ALogP
8
HBA
1
HBD
134.8
PSA (Ų)
0.28
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 4.23 | 4.23 | 59030.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 59030.0 | nM | 4.23 | Cytotoxicity against human A549 cells after 72 hrs by sulforhodamine B assay | 25912674 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25912674 | 10.1016/j.ejmech.2015.04.033 | A549 | 1 |
| 25912674 | 10.1016/j.ejmech.2015.04.033 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine