Compound Detail
CHEMBL5081655
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c1cc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(OCCCCCCN3CCCCCC3)cc2)ccc1OCCCCCCN1CCCCCC1
Basic Information
| ChEMBL ID | CHEMBL5081655 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PMTFVLDPVZPRAM-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
695.1
MW (Da)
11.57
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 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Forkhead box protein M1 CHEMBL4739852 | Ki | 7.19 | 7.19 | 65.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Forkhead box protein M1 | Ki | = | 65.0 | nM | 7.19 | 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 | - |
| Unchecked | IC50 | = | 700.0 | nM | 6.16 | Antiproliferative activity against human DT-22 cells measured by WST-1 assay | - |
Data from ChEMBL 36 via Core Engine