Compound Detail
CHEMBL5078477
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C[N+]1(CCCCCOc2ccc(C(=C3C4CC5CC(C4)CC3C5)c3ccc(OCCCCC[N+]4(C)CCCCC4)cc3)cc2)CCCCC1.[I-].[I-]
Basic Information
| ChEMBL ID | CHEMBL5078477 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FACSDUYLHPYLAQ-UHFFFAOYSA-L |
| Parent Compound | CHEMBL5095638 |
| Active Moiety | CHEMBL5095638 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
669.0
MW (Da)
10.30
ALogP
2
HBA
0
HBD
18.5
PSA (Ų)
0.13
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 700.0 | nM | 6.16 | Antiproliferative activity against human MDA-MB-231 cells measured by WST-1 assa... | - |
| Unchecked | IC50 | = | 1200.0 | nM | 5.92 | Antiproliferative activity against human DT-22 cells measured by WST-1 assay | - |
| MCF7 | IC50 | = | 1700.0 | nM | 5.77 | Antiproliferative activity against human MCF7 cells measured by WST-1 assay | - |
Data from ChEMBL 36 via Core Engine