Compound Detail
CHEMBL131005
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Cc1ccccc1N1CCN(CC(O)Cn2c(C)c(C(=O)CCc3ccccc3)c(=O)n2-c2ccccc2)CC1
Basic Information
| ChEMBL ID | CHEMBL131005 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FXCZRQUEINPDKX-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
538.7
MW (Da)
4.25
ALogP
7
HBA
1
HBD
70.7
PSA (Ų)
0.31
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 CHEMBL4302 | EC50 | 6.68 | 6.68 | 210.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 | EC50 | = | 210.0 | nM | 6.68 | Compound was tested for inhibition of daunomycin efflux in the resistant human T... | 9767638 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9767638 | 10.1021/jm980121y | ATP-dependent translocase ABCB1 | 1 |
| 9767638 | 10.1021/jm980121y | L5178Y | 1 |
Data from ChEMBL 36 via Core Engine