Compound Detail
CHEMBL3317931
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Basic Information
| ChEMBL ID | CHEMBL3317931 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XDRPQSCPDYGCSM-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
382.4
MW (Da)
4.17
ALogP
5
HBA
1
HBD
69.7
PSA (Ų)
0.69
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Multidrug resistance-associated protein 1 CHEMBL3004 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| ATP-dependent translocase ABCB1 CHEMBL4302 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Multidrug resistance-associated protein 1 | IC50 | = | 2200.0 | nM | 5.66 | Inhibition of MRP1 (unknown origin) expressed in MDCK cells after 30 mins by Cal... | 25093931 |
| ATP-dependent translocase ABCB1 | IC50 | = | 3200.0 | nM | 5.5 | Inhibition of MDR1 (unknown origin) expressed in MDCK cells after 30 mins by Cal... | 25093931 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25093931 | 10.1021/jm500697c | No relevant target | 2 |
| 25093931 | 10.1021/jm500697c | ATP-dependent translocase ABCB1 | 1 |
| 25093931 | 10.1021/jm500697c | Multidrug resistance-associated protein 1 | 1 |
Data from ChEMBL 36 via Core Engine