Compound Detail
CHEMBL5091117
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C[N+]1(CCCCCCOc2ccc(C(=C3C4CC5CC(C4)CC3C5)c3ccc(OCCCCCC[N+]4(C)CCC[C@H]4CO)cc3)cc2)CCC[C@H]1CO.[I-].[I-]
Basic Information
| ChEMBL ID | CHEMBL5091117 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WCKNUSAQOFPIJR-VUGRGAIZSA-L |
| Parent Compound | CHEMBL5095955 |
| Active Moiety | CHEMBL5095955 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
729.1
MW (Da)
9.03
ALogP
4
HBA
2
HBD
58.9
PSA (Ų)
0.11
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 900.0 | nM | 6.05 | Antiproliferative activity against human MCF7 cells measured by WST-1 assay | - |
Data from ChEMBL 36 via Core Engine