Compound Detail
CHEMBL4446794
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Basic Information
| ChEMBL ID | CHEMBL4446794 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DXSMVRTYTCGGBA-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
363.4
MW (Da)
5.12
ALogP
6
HBA
1
HBD
56.3
PSA (Ų)
0.53
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 6.7 | 6.7 | 202.0 | 1 |
| ATP-dependent translocase ABCB1 CHEMBL4302 | IC50 | 5.73 | 5.73 | 1880.0 | 1 |
| Multidrug resistance-associated protein 1 CHEMBL3004 | IC50 | 5.01 | 5.01 | 9680.0 | 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 | = | 202.0 | nM | 6.7 | Inhibition of GFP-fused human ABCG2 expressed in MDCK2 cells assessed as Hoechst... | 30390439 |
| ATP-dependent translocase ABCB1 | IC50 | = | 1880.0 | nM | 5.73 | Inhibition of ABCB1 in human A2780/ADR cells assessed as calcein-AM accumulation... | 30390439 |
| Multidrug resistance-associated protein 1 | IC50 | = | 9680.0 | nM | 5.01 | Inhibition of ABCC1 in human H69AR cells assessed as calcein-AM accumulation pre... | 30390439 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30390439 | 10.1016/j.ejmech.2018.10.026 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 3 |
| 30390439 | 10.1016/j.ejmech.2018.10.026 | ATP-dependent translocase ABCB1 | 2 |
| 30390439 | 10.1016/j.ejmech.2018.10.026 | Multidrug resistance-associated protein 1 | 2 |
Data from ChEMBL 36 via Core Engine