Compound Detail
CHEMBL4474709
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Basic Information
| ChEMBL ID | CHEMBL4474709 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SXOSJLKWNDDRLF-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
451.5
MW (Da)
5.64
ALogP
5
HBA
1
HBD
77.8
PSA (Ų)
0.36
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.85
EC50 1 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | EC50 | 6.1 | 6.1 | 793.0 | 1 |
| ATP-dependent translocase ABCB1 CHEMBL4302 | IC50 | 5.85 | 5.85 | 1410.0 | 1 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 5.29 | 5.29 | 5090.0 | 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 | EC50 | = | 793.0 | nM | 6.1 | Inhibition of ABCG2 (unknown origin) expressed in MDCK2 cells co-expressing BCRP... | 30594677 |
| ATP-dependent translocase ABCB1 | IC50 | = | 1410.0 | nM | 5.85 | Inhibition of ABCB1 in human A2780/ADR cells preincubated for 30 mins followed b... | 30594677 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 5090.0 | nM | 5.29 | 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 | ATP-dependent translocase ABCB1 | 3 |
| 30594677 | 10.1016/j.ejmech.2018.12.019 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 3 |
| 30594677 | 10.1016/j.ejmech.2018.12.019 | MDCK-II | 2 |
| 30594677 | 10.1016/j.ejmech.2018.12.019 | ADMET | 2 |
| 30594677 | 10.1016/j.ejmech.2018.12.019 | A2780 | 1 |
| 30594677 | 10.1016/j.ejmech.2018.12.019 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine