Compound Detail
CHEMBL5076704
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OCC[N+]1(CCCCCCOc2ccc(C(=C3C4CC5CC(C4)CC3C5)c3ccc(OCCCCCC[N+]4(CCO)CCCCC4)cc3)cc2)CCCCC1.[I-].[I-]
Basic Information
| ChEMBL ID | CHEMBL5076704 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CRVBRYPOUGVUQX-UHFFFAOYSA-L |
| Parent Compound | CHEMBL5095585 |
| Active Moiety | CHEMBL5095585 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
757.2
MW (Da)
9.81
ALogP
4
HBA
2
HBD
58.9
PSA (Ų)
0.09
QED
2
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 5.44 | 5.44 | 3600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 3600.0 | nM | 5.44 | Antiproliferative activity against human MCF7 cells measured by WST-1 assay | - |
Data from ChEMBL 36 via Core Engine