Compound Detail
CHEMBL3426398
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Basic Information
| ChEMBL ID | CHEMBL3426398 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WQDOCDOPVJZUQZ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
431.4
MW (Da)
3.61
ALogP
8
HBA
1
HBD
100.4
PSA (Ų)
0.48
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 6.93 | 6.93 | 117.0 | 1 |
| ATP-dependent translocase ABCB1 CHEMBL4302 | IC50 | 4.43 | 4.43 | 37200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 117.0 | nM | 6.93 | Inhibition of GFP-tagged human BCRP expressed in MDCK2 cells pre-incubated for 3... | 25855895 |
| ATP-dependent translocase ABCB1 | IC50 | = | 37200.0 | nM | 4.43 | Inhibition of ABCB1 in human A2780adr cells pre-incubated for 30 mins followed b... | 25855895 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25855895 | 10.1021/acs.jmedchem.5b00188 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 2 |
| 25855895 | 10.1021/acs.jmedchem.5b00188 | No relevant target | 2 |
| 25855895 | 10.1021/acs.jmedchem.5b00188 | ATP-dependent translocase ABCB1 | 2 |
| 25855895 | 10.1021/acs.jmedchem.5b00188 | Multidrug resistance-associated protein 1 | 1 |
Data from ChEMBL 36 via Core Engine