Compound Detail
CHEMBL2011285
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Basic Information
| ChEMBL ID | CHEMBL2011285 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RKFOXQNWRPAKDL-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
454.5
MW (Da)
4.33
ALogP
5
HBA
0
HBD
63.0
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 5.01 | 4.9 | 9800.0 | 2 |
| ATP-dependent translocase ABCB1 CHEMBL4302 | IC50 | 4.8 | 4.8 | 15800.0 | 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 | IC50 | = | 9800.0 | nM | 5.01 | Inhibition of human ABCG2 expressed in HEK293 cells by mitoxantrone flow cytomet... | 26774038 |
| ATP-dependent translocase ABCB1 | IC50 | = | 15800.0 | nM | 4.8 | Inhibition of ABCB1 in human KBV1 cells assessed as inhibition of calcein-AM eff... | 26774038 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 16300.0 | nM | 4.79 | 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 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 3 |
| 22165858 | 10.1021/jm201404w | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 2 |
| 26774038 | 10.1016/j.ejmech.2015.12.010 | ATP-dependent translocase ABCB1 | 2 |
| 26774038 | 10.1016/j.ejmech.2015.12.010 | Multidrug resistance-associated protein 1 | 1 |
Data from ChEMBL 36 via Core Engine