Compound Detail
CHEMBL5089867
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c1cc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(OCCCCCCN3CCCCC3)cc2)ccc1OCCCCCCN1CCCCC1
Basic Information
| ChEMBL ID | CHEMBL5089867 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YHOJDQUDSZAIQY-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
4
PK Parameters
0
Publications
0
Known Names
Molecular Properties
667.0
MW (Da)
10.79
ALogP
4
HBA
0
HBD
24.9
PSA (Ų)
0.15
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.16
Ki 1 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Forkhead box protein M1 CHEMBL4739852 | Ki | 7.0 | 7.0 | 100.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 6803.71 | ng.hr.mL-1 | Mus musculus |
| AUC | 4002.18 | ng.hr.mL-1 | Mus musculus |
| T1/2 | 221.5 | hr | Mus musculus |
| T1/2 | 90.9 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Forkhead box protein M1 | Ki | = | 100.0 | nM | 7.0 | Binding affinity towards FOXM1 (unknown origin) measured by FRET assay | - |
| MCF7 | IC50 | = | 700.0 | nM | 6.16 | Antiproliferative activity against human MCF7 cells measured by WST-1 assay | - |
| MDA-MB-231 | IC50 | = | 900.0 | nM | 6.05 | Antiproliferative activity against human MDA-MB-231 cells measured by WST-1 assa... | - |
Data from ChEMBL 36 via Core Engine