Compound Detail
CHEMBL4558681
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Basic Information
| ChEMBL ID | CHEMBL4558681 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | APQJMFQVGOJLPM-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
431.5
MW (Da)
4.68
ALogP
4
HBA
2
HBD
62.8
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 CHEMBL4302 | EC50 | 5.51 | 5.51 | 3100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 | EC50 | = | 3100.0 | nM | 5.51 | Inhibition of MDR1 (unknown origin) expressed in MDCK cells assessed as increase... | 30584838 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30584838 | 10.1021/acs.jmedchem.8b01655 | ATP-dependent translocase ABCB1 | 3 |
| 30584838 | 10.1021/acs.jmedchem.8b01655 | Multidrug resistance-associated protein 1 | 1 |
| 30584838 | 10.1021/acs.jmedchem.8b01655 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 1 |
Data from ChEMBL 36 via Core Engine