Compound Detail
CHEMBL5274754
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O=S(=O)(c1ccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c2c1)N1CCCC1
Basic Information
| ChEMBL ID | CHEMBL5274754 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YYLHEIDJNAZEPK-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
526.6
MW (Da)
3.54
ALogP
6
HBA
1
HBD
85.4
PSA (Ų)
0.41
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Multidrug resistance-associated protein 1 CHEMBL3004 | IC50 | 6.63 | 6.63 | 235.0 | 1 |
| ATP-dependent translocase ABCB1 CHEMBL4302 | IC50 | 5.48 | 5.48 | 3310.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Multidrug resistance-associated protein 1 | IC50 | = | 235.0 | nM | 6.63 | Inhibition of MRP1 (unknown origin) | 29016119 |
| ATP-dependent translocase ABCB1 | IC50 | = | 3310.0 | nM | 5.48 | Inhibition of P-gp (unknown origin) | 29016119 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29016119 | 10.1021/acs.jmedchem.7b00788 | Multidrug resistance-associated protein 1 | 1 |
| 29016119 | 10.1021/acs.jmedchem.7b00788 | ATP-dependent translocase ABCB1 | 1 |
Data from ChEMBL 36 via Core Engine