Compound Detail
CHEMBL5089001
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C[N+]1(CCCCCCOc2ccc(C(=C3C4CC5CC(C4)CC3C5)c3ccc(OCCCCCC[N+]4(C)CCCCC4)cc3)cc2)CCCCC1.[I-].[I-]
Basic Information
| ChEMBL ID | CHEMBL5089001 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXQNTKSKRBBIBY-UHFFFAOYSA-L |
| Parent Compound | CHEMBL5096017 |
| Active Moiety | CHEMBL5096017 |
4
Targets
4
Activities
2
Assay Types
2
PK Parameters
0
Publications
0
Known Names
Molecular Properties
697.1
MW (Da)
11.08
ALogP
2
HBA
0
HBD
18.5
PSA (Ų)
0.11
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.3
Ki 1 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Forkhead box protein M1 CHEMBL4739852 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 253953.53 | ng.hr.mL-1 | Mus musculus |
| T1/2 | 119.2 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Forkhead box protein M1 | Ki | = | 11.0 | nM | 7.96 | Binding affinity towards FOXM1 (unknown origin) measured by FRET assay | - |
| MDA-MB-231 | IC50 | = | 500.0 | nM | 6.3 | Antiproliferative activity against human MDA-MB-231 cells measured by WST-1 assa... | - |
| Unchecked | IC50 | = | 800.0 | nM | 6.1 | Antiproliferative activity against human DT-22 cells measured by WST-1 assay | - |
| MCF7 | IC50 | = | 1100.0 | nM | 5.96 | Antiproliferative activity against human MCF7 cells measured by WST-1 assay | - |
Data from ChEMBL 36 via Core Engine