Compound Detail
CHEMBL3763441
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Basic Information
| ChEMBL ID | CHEMBL3763441 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TWOKPOAQVVUPSY-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
411.4
MW (Da)
3.05
ALogP
8
HBA
0
HBD
98.3
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Multidrug resistance-associated protein 1 CHEMBL3004 | IC50 | 4.92 | 4.92 | 12100.0 | 1 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 4.91 | 4.91 | 12200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Multidrug resistance-associated protein 1 | IC50 | = | 12100.0 | nM | 4.92 | Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of ca... | 26774038 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 12200.0 | nM | 4.91 | Inhibition of ABCG2 in human MCF7/Topo cells by Hoechst 33342 assay | 26774038 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26774038 | 10.1016/j.ejmech.2015.12.010 | Multidrug resistance-associated protein 1 | 2 |
| 26774038 | 10.1016/j.ejmech.2015.12.010 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 2 |
| 26774038 | 10.1016/j.ejmech.2015.12.010 | ATP-dependent translocase ABCB1 | 1 |
Data from ChEMBL 36 via Core Engine