Compound Detail
CHEMBL5092717
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C[n+]1ccn(CCCCCCOc2ccc(C(=C3C4CC5CC(C4)CC3C5)c3ccc(Cl)cc3)cc2)c1.[I-]
Basic Information
| ChEMBL ID | CHEMBL5092717 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RJKYBKSSJBDYLD-DYNGLPSQSA-M |
| Parent Compound | CHEMBL5095867 |
| Active Moiety | CHEMBL5095867 |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
0
Publications
0
Known Names
Molecular Properties
516.1
MW (Da)
7.86
ALogP
2
HBA
0
HBD
18.0
PSA (Ų)
0.20
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 5.26 | 5.26 | 5500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 77577.35 | ng.hr.mL-1 | Mus musculus |
| T1/2 | 36.8 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 5500.0 | nM | 5.26 | Antiproliferative activity against human MCF7 cells measured by WST-1 assay | - |
Data from ChEMBL 36 via Core Engine