Compound Detail
CHEMBL2420098
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Basic Information
| ChEMBL ID | CHEMBL2420098 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PPTRAGGJWOFFFH-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
302.3
MW (Da)
4.62
ALogP
3
HBA
0
HBD
39.4
PSA (Ų)
0.51
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 4.96 | 4.93 | 11100.0 | 2 |
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 | = | 11100.0 | nM | 4.96 | Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of Ho... | 23851114 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 12500.0 | nM | 4.9 | Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of ph... | 23851114 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23851114 | 10.1016/j.ejmech.2013.06.035 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 2 |
Data from ChEMBL 36 via Core Engine