Compound Detail
CHEMBL4568684
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Basic Information
| ChEMBL ID | CHEMBL4568684 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BMRWUKOSTIFBRE-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
481.4
MW (Da)
6.28
ALogP
3
HBA
1
HBD
54.6
PSA (Ų)
0.37
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 6.16 | 6.16 | 698.0 | 1 |
| ATP-dependent translocase ABCB1 CHEMBL4302 | IC50 | 4.84 | 4.84 | 14300.0 | 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 | = | 698.0 | nM | 6.16 | Inhibition of human ABCG2 expressed in MDCK2 cells assessed as reduction in Hoec... | 27280693 |
| ATP-dependent translocase ABCB1 | IC50 | = | 14300.0 | nM | 4.84 | Inhibition of ABCB1 in human A2780/ADR cells assessed as reduction in calcein AM... | 27280693 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27280693 | 10.1021/acs.jmedchem.6b00035 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 2 |
| 27280693 | 10.1021/acs.jmedchem.6b00035 | ATP-dependent translocase ABCB1 | 2 |
Data from ChEMBL 36 via Core Engine