Compound Detail
CHEMBL5075226
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CC[N+](C)(CC)CCCCCCOc1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(OCCCCCC[N+](C)(CC)CC)cc2)cc1.[I-].[I-]
Basic Information
| ChEMBL ID | CHEMBL5075226 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JDPGWQLJVVRKJT-UHFFFAOYSA-L |
| Parent Compound | CHEMBL5095520 |
| Active Moiety | CHEMBL5095520 |
3
Targets
3
Activities
2
Assay Types
2
PK Parameters
0
Publications
0
Known Names
Molecular Properties
673.1
MW (Da)
10.80
ALogP
2
HBA
0
HBD
18.5
PSA (Ų)
0.09
QED
2
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.1
Ki 1 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Forkhead box protein M1 CHEMBL4739852 | Ki | 7.4 | 7.4 | 40.0 | 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 | 502252.3 | ng.hr.mL-1 | Mus musculus |
| T1/2 | 38.6 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Forkhead box protein M1 | Ki | = | 40.0 | nM | 7.4 | Binding affinity towards FOXM1 (unknown origin) measured by FRET assay | - |
| 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