Compound Detail
CHEMBL5197805
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CC(C)(O)[C@H]1Cc2c(ccc3c2O/C(=C\c2ccc([N+](=O)[O-])cc2)C3=O)O1
Basic Information
| ChEMBL ID | CHEMBL5197805 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XZWHTSAPKRTZCB-VHEJECIDSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
367.4
MW (Da)
3.29
ALogP
6
HBA
1
HBD
98.9
PSA (Ų)
0.51
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SW480 CHEMBL612544 | IC50 | 5.04 | 5.04 | 9200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SW480 | IC50 | = | 9200.0 | nM | 5.04 | Cytotoxicity against human SW480 cells assessed as cell growth inhibition incuba... | 35671109 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35671109 | 10.1021/acs.jnatprod.2c00345 | HL-60 | 1 |
| 35671109 | 10.1021/acs.jnatprod.2c00345 | SW480 | 1 |
Data from ChEMBL 36 via Core Engine