Compound Detail
CHEMBL3785693
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Cc1ccc(S(=O)(=O)/N=C(/CCNC2=CC(=O)c3ccccc3C2=O)Nc2ccccc2[N+](=O)[O-])cc1
Basic Information
| ChEMBL ID | CHEMBL3785693 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DIIBPXNMUCMRAF-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
518.5
MW (Da)
4.05
ALogP
7
HBA
2
HBD
147.8
PSA (Ų)
0.20
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 5.51 | 5.51 | 3090.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.48 | 5.48 | 3310.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.3 | 5.3 | 5010.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.12 | 5.12 | 7590.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 4.16 | 4.16 | 69570.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 3090.0 | nM | 5.51 | Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay | 26948541 |
| HeLa | IC50 | = | 3310.0 | nM | 5.48 | Cytotoxicity against human HeLa cells after 48 hrs by MTT assay | 26948541 |
| A549 | IC50 | = | 5010.0 | nM | 5.3 | Cytotoxicity against human A549 cells after 48 hrs by MTT assay | 26948541 |
| NON-PROTEIN TARGET | IC50 | = | 7590.0 | nM | 5.12 | Cytotoxicity against human DU145 cells after 48 hrs by MTT assay | 26948541 |
| HEK293 | IC50 | = | 69570.0 | nM | 4.16 | Cytotoxicity against HEK293 cells after 48 hrs by MTT assay | 26948541 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26948541 | 10.1016/j.bmcl.2016.02.071 | MCF7 | 9 |
| 26948541 | 10.1016/j.bmcl.2016.02.071 | HeLa | 1 |
| 26948541 | 10.1016/j.bmcl.2016.02.071 | A549 | 1 |
| 26948541 | 10.1016/j.bmcl.2016.02.071 | NON-PROTEIN TARGET | 1 |
| 26948541 | 10.1016/j.bmcl.2016.02.071 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine