Compound Detail
CHEMBL439727
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Cn1c2cccc(C(N)=O)c2c2nc(CN3CCOCC3)nc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
Basic Information
| ChEMBL ID | CHEMBL439727 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VMVGGLFKABPLBA-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
549.6
MW (Da)
2.70
ALogP
8
HBA
1
HBD
92.8
PSA (Ų)
0.38
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Multidrug resistance-associated protein 1 CHEMBL3004 | IC50 | 7.54 | 7.09 | 29.0 | 2 |
| ATP-dependent translocase ABCB1 CHEMBL2573 | IC50 | 6.22 | 6.22 | 608.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.5 | 4.5 | 31310.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 14000.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 15000.0 | nM | Mus musculus |
| T1/2 | 3.03 | 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 | = | 29.0 | nM | 7.54 | Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) exp... | 14998324 |
| Multidrug resistance-associated protein 1 | IC50 | = | 230.0 | nM | 6.64 | In vitro inhibitory activity against MRP1 (Multidrug resistance associated prote... | 14998324 |
| ATP-dependent translocase ABCB1 | IC50 | = | 608.0 | nM | 6.22 | Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma... | 14998324 |
| Cytochrome P450 3A4 | IC50 | = | 31310.0 | nM | 4.5 | Inhibitory activity against cytochrome P450 3A4 | 14998324 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14998324 | 10.1021/jm0310129 | Mus musculus | 3 |
| 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