Compound Detail
CHEMBL26779
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Cc1nc2c(c(C(N)=O)c1[N+](=O)[O-])c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2C
Basic Information
| ChEMBL ID | CHEMBL26779 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MWQKYTZABMLCGO-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
510.5
MW (Da)
2.47
ALogP
9
HBA
1
HBD
136.3
PSA (Ų)
0.31
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Multidrug resistance-associated protein 1 CHEMBL3004 | IC50 | 7.96 | 7.51 | 11.0 | 2 |
| ATP-dependent translocase ABCB1 CHEMBL2573 | IC50 | 5.22 | 5.22 | 6040.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Multidrug resistance-associated protein 1 | IC50 | = | 11.0 | nM | 7.96 | Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) exp... | 14998324 |
| Multidrug resistance-associated protein 1 | IC50 | = | 88.0 | nM | 7.06 | In vitro inhibitory activity against MRP1 (Multidrug resistance associated prote... | 14998324 |
| ATP-dependent translocase ABCB1 | IC50 | = | 6040.0 | nM | 5.22 | Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma... | 14998324 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14998324 | 10.1021/jm0310129 | Multidrug resistance-associated protein 1 | 2 |
| 14998324 | 10.1021/jm0310129 | ATP-dependent translocase ABCB1 | 1 |
| 14998324 | 10.1021/jm0310129 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine