Compound Detail
CHEMBL4159686
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Basic Information
| ChEMBL ID | CHEMBL4159686 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UBDOYGVMAGRXTP-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
368.4
MW (Da)
4.22
ALogP
7
HBA
1
HBD
117.6
PSA (Ų)
0.42
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.32
IC50 1 meas. best 7.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | EC50 | 7.32 | 7.32 | 48.3 | 1 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 7.2 | 7.2 | 63.8 | 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 | = | 48.3 | nM | 7.32 | Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells overexp... | 30075623 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 63.8 | nM | 7.2 | 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