Compound Detail
CHEMBL5082348
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CN1CCN(CCCCCCOc2ccc(C(=C3C4CC5CC(C4)CC3C5)c3ccc(OCCCCCCN4CCN(C)CC4)cc3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL5082348 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NKJNTXXKAQJZAB-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
0
Publications
0
Known Names
Molecular Properties
697.1
MW (Da)
8.32
ALogP
6
HBA
0
HBD
31.4
PSA (Ų)
0.15
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4252.07 | ng.hr.mL-1 | Mus musculus |
| T1/2 | 45.6 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 800.0 | nM | 6.1 | Antiproliferative activity against human MCF7 cells measured by WST-1 assay | - |
Data from ChEMBL 36 via Core Engine