Compound Detail
CHEMBL418382
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cn1c2ccnc(Cl)c2c2nc(CN3CCOCC3)nc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
Basic Information
| ChEMBL ID | CHEMBL418382 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PFTRTEKHKPGIAI-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
542.0
MW (Da)
3.65
ALogP
8
HBA
0
HBD
62.5
PSA (Ų)
0.35
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Multidrug resistance-associated protein 1 CHEMBL3004 | IC50 | 7.77 | 7.41 | 17.0 | 2 |
| ATP-dependent translocase ABCB1 CHEMBL2573 | IC50 | 5.61 | 5.61 | 2470.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.7 | 4.7 | 20030.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Multidrug resistance-associated protein 1 | IC50 | = | 17.0 | nM | 7.77 | Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) exp... | 14998324 |
| Multidrug resistance-associated protein 1 | IC50 | = | 90.0 | nM | 7.05 | In vitro inhibitory activity against MRP1 (Multidrug resistance associated prote... | 14998324 |
| ATP-dependent translocase ABCB1 | IC50 | = | 2470.0 | nM | 5.61 | Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma... | 14998324 |
| Cytochrome P450 3A4 | IC50 | = | 20030.0 | nM | 4.7 | Inhibitory activity against cytochrome P450 3A4 | 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 | 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