Compound Detail
CHEMBL5439883
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NS(=O)(=O)c1ccc(-n2cc(CN3C(=O)CN(/N=C/c4ccc([N+](=O)[O-])o4)C3=O)nn2)cc1
Basic Information
| ChEMBL ID | CHEMBL5439883 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OVODTJJWSOSCTM-FBCYGCLPSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
474.4
MW (Da)
0.21
ALogP
11
HBA
1
HBD
200.1
PSA (Ų)
0.21
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 7.13 | 7.13 | 74.0 | 1 |
| Caco-2 CHEMBL614058 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| HeLa CHEMBL399 | IC50 | 7.09 | 7.09 | 81.0 | 1 |
| WI-38 CHEMBL614391 | IC50 | 6.6 | 6.6 | 249.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 6.51 | 6.51 | 309.0 | 1 |
| Tumour suppressor p53/oncoprotein Mdm2 CHEMBL1907611 | IC50 | 6.39 | 6.39 | 410.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 74.0 | nM | 7.13 | Anticancer activity against human MCF7 cells incubated for 72 hrs by MTT assay | 36921275 |
| Caco-2 | IC50 | = | 80.0 | nM | 7.1 | Anticancer activity against human Caco-2 cells incubated for 72 hrs by MTT assay | 36921275 |
| HeLa | IC50 | = | 81.0 | nM | 7.09 | Anticancer activity against human HeLa cells incubated for 72 hrs by MTT assay | 36921275 |
| WI-38 | IC50 | = | 249.0 | nM | 6.6 | Cytotoxicity in human WI-38 cells assessed as reduction in cell viability incuba... | 36921275 |
| HepG2 | IC50 | = | 309.0 | nM | 6.51 | Anticancer activity against human HepG2 cells incubated for 72 hrs by MTT assay | 36921275 |
| Tumour suppressor p53/oncoprotein Mdm2 | IC50 | = | 410.0 | nM | 6.39 | Inhibition of human recombinant MDM2/p53 interaction measured after 10 mins by E... | 36921275 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36921275 | 10.1021/acs.jmedchem.2c01408 | MCF7 | 22 |
| 36921275 | 10.1021/acs.jmedchem.2c01408 | Caco-2 | 21 |
| 36921275 | 10.1021/acs.jmedchem.2c01408 | HeLa | 20 |
| 36921275 | 10.1021/acs.jmedchem.2c01408 | HepG2 | 19 |
| 36921275 | 10.1021/acs.jmedchem.2c01408 | ADMET | 3 |
| 36921275 | 10.1021/acs.jmedchem.2c01408 | WI-38 | 2 |
| 36921275 | 10.1021/acs.jmedchem.2c01408 | Tumour suppressor p53/oncoprotein Mdm2 | 2 |
| 36921275 | 10.1021/acs.jmedchem.2c01408 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine