Compound Detail
CHEMBL4567612
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CC(C)=CCOc1ccc(C(=O)C2=C3OC(C)(C)[C@@H](CC=C(C)C)C[C@@]34C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C2=O)C4=O)cc1OCC=C(C)C
Basic Information
| ChEMBL ID | CHEMBL4567612 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KCDQCLXBKHGIHJ-ZYLFMGOGSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
739.0
MW (Da)
11.87
ALogP
6
HBA
0
HBD
78.9
PSA (Ų)
0.08
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 4.76 | 4.76 | 17210.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 17210.0 | nM | 4.76 | Antiproliferative activity against human A549 cells after 72 hrs by MTT assay | 30500683 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30500683 | 10.1016/j.ejmech.2018.11.046 | HEL | 1 |
| 30500683 | 10.1016/j.ejmech.2018.11.046 | K562 | 1 |
| 30500683 | 10.1016/j.ejmech.2018.11.046 | HeLa | 1 |
| 30500683 | 10.1016/j.ejmech.2018.11.046 | MCF7 | 1 |
| 30500683 | 10.1016/j.ejmech.2018.11.046 | A549 | 1 |
Data from ChEMBL 36 via Core Engine