Compound Detail
CHEMBL2420083
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL2420083 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QDZQDIUUJDAORK-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
332.4
MW (Da)
4.63
ALogP
4
HBA
0
HBD
48.7
PSA (Ų)
0.51
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aryl hydrocarbon receptor CHEMBL6099 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 5.95 | 5.93 | 1130.0 | 2 |
| Multidrug resistance-associated protein 1 CHEMBL3004 | IC50 | 5.75 | 5.75 | 1760.0 | 1 |
| ATP-dependent translocase ABCB1 CHEMBL4302 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aryl hydrocarbon receptor | IC50 | = | 21.0 | nM | 7.68 | Displacement of 2-azido-3-[125I]7,8-dibromodibenzo-pdioxin from C57BL/6J mouse l... | 31727470 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 1130.0 | nM | 5.95 | Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of ph... | 23851114 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 1230.0 | nM | 5.91 | Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of Ho... | 23851114 |
| Multidrug resistance-associated protein 1 | IC50 | = | 1760.0 | nM | 5.75 | Inhibition of MRP1 (unknown origin) expressed in human 2008 cells assessed as ca... | 23851114 |
| ATP-dependent translocase ABCB1 | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of p-glycoprotein (unknown origin) expressed in human A2780Adr cells ... | 23851114 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28117203 | 10.1016/j.bmcl.2017.01.020 | Carboxylic ester hydrolase | 6 |
| 23851114 | 10.1016/j.ejmech.2013.06.035 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 2 |
| 23851114 | 10.1016/j.ejmech.2013.06.035 | ATP-dependent translocase ABCB1 | 1 |
| 23851114 | 10.1016/j.ejmech.2013.06.035 | Multidrug resistance-associated protein 1 | 1 |
| 31727470 | 10.1016/j.ejmech.2019.111842 | Aryl hydrocarbon receptor | 1 |
Data from ChEMBL 36 via Core Engine