Compound Detail
CHEMBL452312
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Basic Information
| ChEMBL ID | CHEMBL452312 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WQZZALMJKSNTBT-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
404.5
MW (Da)
4.31
ALogP
5
HBA
3
HBD
87.7
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Multidrug resistance-associated protein 1 CHEMBL3004 | IC50 | 4.69 | 4.69 | 20400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Multidrug resistance-associated protein 1 | IC50 | = | 20400.0 | nM | 4.69 | Inhibition of human MRP1 in human 2008 cells | 18707884 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18707884 | 10.1016/j.bmcl.2008.07.127 | Multidrug resistance-associated protein 1 | 1 |
| 18707884 | 10.1016/j.bmcl.2008.07.127 | ATP-dependent translocase ABCB1 | 1 |
| 18707884 | 10.1016/j.bmcl.2008.07.127 | ATP-binding cassette sub-family C member 2 | 1 |
Data from ChEMBL 36 via Core Engine