Compound Detail
CHEMBL3352989
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Basic Information
| ChEMBL ID | CHEMBL3352989 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PTJBFESVNARXKM-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
403.5
MW (Da)
4.98
ALogP
4
HBA
0
HBD
30.9
PSA (Ų)
0.56
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 CHEMBL4302 | EC50 | 7.16 | 7.16 | 69.0 | 1 |
| Multidrug resistance-associated protein 1 CHEMBL3004 | EC50 | 4.64 | 4.64 | 23000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 | EC50 | = | 69.0 | nM | 7.16 | Inhibition of MDR1 (unknown origin) over-expressed in MDCK cells assessed as cal... | 25379609 |
| Multidrug resistance-associated protein 1 | EC50 | = | 23000.0 | nM | 4.64 | Inhibition of MRP1 (unknown origin) over-expressed in MDCK cells assessed as cal... | 25379609 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25379609 | 10.1021/jm501640e | ATP-dependent translocase ABCB1 | 1 |
| 25379609 | 10.1021/jm501640e | Multidrug resistance-associated protein 1 | 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