Compound Detail
CHEMBL3965533
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CO[C@@H]1CC(=O)c2cccc3c2[C@@]12Oc1ccc(O)c4c1[C@](O3)(O2)[C@H](O)CC4=O
Basic Information
| ChEMBL ID | CHEMBL3965533 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | COQZIFBYYMDZIZ-IMAQQZIHSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
396.4
MW (Da)
1.75
ALogP
8
HBA
2
HBD
111.5
PSA (Ų)
0.75
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.89 | 4.3725 | 13000.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 13000.0 | nM | 4.89 | Cytotoxicity against human MCF7 cells assessed as decrease in cell viability aft... | 27560695 |
| NON-PROTEIN TARGET | IC50 | = | 36100.0 | nM | 4.44 | Cytotoxicity against human A549 cells assessed as decrease in cell viability aft... | 27560695 |
| NON-PROTEIN TARGET | IC50 | = | 83000.0 | nM | 4.08 | Cytotoxicity against HEK293T cells assessed as decrease in cell viability after ... | 27560695 |
| NON-PROTEIN TARGET | IC50 | = | 83000.0 | nM | 4.08 | Cytotoxicity against human HepG2 cells assessed as decrease in cell viability af... | 27560695 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27560695 | 10.1021/acs.jnatprod.6b00639 | NON-PROTEIN TARGET | 5 |
Data from ChEMBL 36 via Core Engine