Compound Detail
CHEMBL3352976
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Basic Information
| ChEMBL ID | CHEMBL3352976 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNIABEBXQZEDDQ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
379.5
MW (Da)
4.53
ALogP
5
HBA
0
HBD
44.1
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 CHEMBL4302 | EC50 | 5.37 | 5.37 | 4300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 | EC50 | = | 4300.0 | nM | 5.37 | Inhibition of MDR1 (unknown origin) over-expressed in MDCK cells assessed as cal... | 25379609 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25379609 | 10.1021/jm501640e | Multidrug resistance-associated protein 1 | 1 |
| 25379609 | 10.1021/jm501640e | ATP-dependent translocase ABCB1 | 1 |
| 25379609 | 10.1021/jm501640e | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 1 |
| 25379609 | 10.1021/jm501640e | ADMET | 1 |
Data from ChEMBL 36 via Core Engine