Compound Detail
CHEMBL284024
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O=[N+]([O-])c1cc([N+](=O)[O-])c2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)nc(CN4CCOCC4)nc3c2c1
Basic Information
| ChEMBL ID | CHEMBL284024 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NOYHLVPSJIKFBF-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
6
PK Parameters
5
Publications
0
Known Names
Molecular Properties
582.6
MW (Da)
3.40
ALogP
10
HBA
1
HBD
146.8
PSA (Ų)
0.24
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Multidrug resistance-associated protein 1 CHEMBL3004 | IC50 | 7.72 | 7.325 | 19.0 | 2 |
| ATP-dependent translocase ABCB1 CHEMBL2573 | IC50 | 5.83 | 5.455 | 1480.0 | 2 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.37 | 4.37 | 42260.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 5100.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 30570.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 9000.0 | nM | Mus musculus |
| Cmax | 26430.0 | nM | Mus musculus |
| T1/2 | 2.4 | hr | Mus musculus |
| T1/2 | 6.86 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Multidrug resistance-associated protein 1 | IC50 | = | 19.0 | nM | 7.72 | Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) exp... | 14998324 |
| Multidrug resistance-associated protein 1 | IC50 | = | 118.0 | nM | 6.93 | In vitro inhibitory activity against MRP1 (Multidrug resistance associated prote... | 14998324 |
| ATP-dependent translocase ABCB1 | IC50 | = | 1480.0 | nM | 5.83 | Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma... | 14998324 |
| ATP-dependent translocase ABCB1 | IC50 | = | 8220.0 | nM | 5.08 | In vitro inhibitory activity against P-glycoprotein expressed in murine mammary ... | 14998324 |
| Cytochrome P450 3A4 | IC50 | = | 42260.0 | nM | 4.37 | Inhibitory activity against cytochrome P450 3A4 | 14998324 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14998324 | 10.1021/jm0310129 | Mus musculus | 6 |
| 14998324 | 10.1021/jm0310129 | Multidrug resistance-associated protein 1 | 2 |
| 14998324 | 10.1021/jm0310129 | ATP-dependent translocase ABCB1 | 2 |
| 14998324 | 10.1021/jm0310129 | Cytochrome P450 3A4 | 1 |
| 16168641 | 10.1016/j.bmcl.2005.08.011 | Multidrug resistance-associated protein 1 | 1 |
Data from ChEMBL 36 via Core Engine