Compound Detail
CHEMBL4163063
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O=[N+]([O-])c1ccc2nc(-c3ccccc3)nc(Nc3ccc(O)c([N+](=O)[O-])c3)c2c1
Basic Information
| ChEMBL ID | CHEMBL4163063 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WUFWITFQSRNLLX-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
403.4
MW (Da)
4.56
ALogP
8
HBA
2
HBD
144.3
PSA (Ų)
0.28
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.47
IC50 1 meas. best 7.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | EC50 | 7.47 | 7.47 | 34.0 | 1 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 7.43 | 7.43 | 37.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | EC50 | = | 34.0 | nM | 7.47 | Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells overexp... | 30075623 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 37.4 | nM | 7.43 | Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincu... | 30075623 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30075623 | 10.1021/acs.jmedchem.8b01011 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 4 |
| 30075623 | 10.1021/acs.jmedchem.8b01011 | MDCK-II | 3 |
| 30075623 | 10.1021/acs.jmedchem.8b01011 | Multidrug resistance-associated protein 1 | 1 |
| 30075623 | 10.1021/acs.jmedchem.8b01011 | ATP-dependent translocase ABCB1 | 1 |
| 30075623 | 10.1021/acs.jmedchem.8b01011 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine