Compound Detail
CHEMBL5409299
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CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3cc(-c4nnn(CC(=O)O)n4)ccc3O)C(=O)[C@@]12C
Basic Information
| ChEMBL ID | CHEMBL5409299 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XIQQKPPVMPKSFE-ZGKYRPLCSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
561.5
MW (Da)
2.12
ALogP
13
HBA
5
HBD
214.1
PSA (Ų)
0.13
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 CHEMBL4302 | IC50 | 5.5 | 5.5 | 3170.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 | IC50 | = | 3170.0 | nM | 5.5 | Inhibition of human recombinant P-gp ATPase activity in isolated membranes incub... | 38389870 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38389870 | 10.1039/d3md00649b | ATP-dependent translocase ABCB1 | 2 |
| 38389870 | 10.1039/d3md00649b | Caco-2 | 1 |
Data from ChEMBL 36 via Core Engine