Compound Detail
CHEMBL4094904
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Basic Information
| ChEMBL ID | CHEMBL4094904 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LJULRQVWBFAEFY-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
396.4
MW (Da)
5.46
ALogP
5
HBA
1
HBD
59.9
PSA (Ų)
0.50
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.07
IC50 1 meas. best 6.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | EC50 | 7.07 | 7.07 | 85.0 | 1 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 6.27 | 6.27 | 539.0 | 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 | = | 85.0 | nM | 7.07 | Activation of recombinant human ABCG2 ATPase activity expressed in baculovirus i... | 29547272 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 539.0 | nM | 6.27 | Inhibition of human ABCG2 expressed in MDCK2 cells assessed as increase in accum... | 29547272 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29547272 | 10.1021/acs.jmedchem.7b01012 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 4 |
| 29547272 | 10.1021/acs.jmedchem.7b01012 | Multidrug resistance-associated protein 1 | 1 |
Data from ChEMBL 36 via Core Engine