Compound Detail
CHEMBL2331821
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Basic Information
| ChEMBL ID | CHEMBL2331821 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SGPXJCVFCJANKN-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
328.3
MW (Da)
3.19
ALogP
6
HBA
1
HBD
78.1
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 5.05 | 4.98 | 8950.0 | 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 | = | 8950.0 | nM | 5.05 | Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of ph... | 23851114 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 12400.0 | nM | 4.91 | Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of Ho... | 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 |
| 23301897 | 10.1021/np3007588 | Transcription factor p65 | 1 |
| 23301897 | 10.1021/np3007588 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine