Compound Detail
CHEMBL2158556
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Basic Information
| ChEMBL ID | CHEMBL2158556 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YIGNYKLWOLKRGB-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
342.4
MW (Da)
4.95
ALogP
5
HBA
1
HBD
81.0
PSA (Ų)
0.42
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 7.16 | 6.585 | 69.6 | 2 |
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 | = | 69.6 | nM | 7.16 | Inhibition of GFP-fused human ABCG2 expressed in MDCK2 cells assessed as Hoechst... | 30390439 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 970.0 | nM | 6.01 | Inhibition of human BCRP expressed in MDCK2 cells preincubated for 30 mins prior... | 23017888 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30390439 | 10.1016/j.ejmech.2018.10.026 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 2 |
| 23017888 | 10.1016/j.bmcl.2012.08.024 | Multidrug resistance-associated protein 1 | 1 |
| 23017888 | 10.1016/j.bmcl.2012.08.024 | ATP-dependent translocase ABCB1 | 1 |
| 23017888 | 10.1016/j.bmcl.2012.08.024 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 1 |
Data from ChEMBL 36 via Core Engine