Compound Detail
CHEMBL5434935
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COc1cc([C@@H]2CC(CC3=COCO3)[C@H](OC(=O)CN(C)C(=O)OC(C)(C)C)[C@H]3COC(=O)[C@@H]32)cc(OC)c1O
Basic Information
| ChEMBL ID | CHEMBL5434935 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OOSJICNEHTZBAR-MYXUPOPESA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
563.6
MW (Da)
3.32
ALogP
11
HBA
1
HBD
139.3
PSA (Ų)
0.37
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 5.02 | 5.02 | 9500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 9500.0 | nM | 5.02 | Antiproliferative activity against human A549 cells assessed as reduction in cel... | 38107169 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38107169 | 10.1039/d3md00403a | A549 | 1 |
| 38107169 | 10.1039/d3md00403a | L02 | 1 |
| 38107169 | 10.1039/d3md00403a | ADMET | 1 |
Data from ChEMBL 36 via Core Engine