Compound Detail
CHEMBL4440031
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Basic Information
| ChEMBL ID | CHEMBL4440031 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CWWSDSMEMDBKEH-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
427.4
MW (Da)
4.15
ALogP
6
HBA
1
HBD
94.8
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 4.88 | 4.88 | 13100.0 | 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 | = | 13100.0 | nM | 4.88 | Inhibition of ABCG2 (unknown origin) expressed in MDCK II BCRP cells assessed as... | 30594677 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30594677 | 10.1016/j.ejmech.2018.12.019 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 2 |
| 30594677 | 10.1016/j.ejmech.2018.12.019 | ATP-dependent translocase ABCB1 | 1 |
Data from ChEMBL 36 via Core Engine