Compound Detail
CHEMBL5076869
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OC[C@@H]1CCCN1CCCCCCOc1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(OCCCCCCN3CCC[C@H]3CO)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL5076869 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RIRDLJXVIIURTK-RXHGFXHPSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
0
Publications
0
Known Names
Molecular Properties
699.0
MW (Da)
8.74
ALogP
6
HBA
2
HBD
65.4
PSA (Ų)
0.13
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1286.22 | ng.hr.mL-1 | Mus musculus |
| T1/2 | 25.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 700.0 | nM | 6.16 | Antiproliferative activity against human MCF7 cells measured by WST-1 assay | - |
Data from ChEMBL 36 via Core Engine