Compound Detail
CHEMBL4462578
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Basic Information
| ChEMBL ID | CHEMBL4462578 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LTDJZGASGBIVLZ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
342.5
MW (Da)
6.37
ALogP
3
HBA
1
HBD
24.9
PSA (Ų)
0.44
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 CHEMBL4302 | IC50 | 5.85 | 5.85 | 1420.0 | 1 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
| Multidrug resistance-associated protein 1 CHEMBL3004 | IC50 | 5.53 | 5.53 | 2980.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 | IC50 | = | 1420.0 | nM | 5.85 | Inhibition of ABCB1 in human A2780adr cells preincubated for 30 mins before calc... | 27148793 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 1900.0 | nM | 5.72 | Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincu... | 27148793 |
| Multidrug resistance-associated protein 1 | IC50 | = | 2980.0 | nM | 5.53 | Inhibition of ABCC1 in human H69AR cells preincubated for 30 mins before calcein... | 27148793 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27148793 | 10.1021/acs.jmedchem.6b00330 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 2 |
| 27148793 | 10.1021/acs.jmedchem.6b00330 | ATP-dependent translocase ABCB1 | 2 |
| 27148793 | 10.1021/acs.jmedchem.6b00330 | Multidrug resistance-associated protein 1 | 2 |
Data from ChEMBL 36 via Core Engine