Compound Detail
CHEMBL5220940
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C[C@@]12C(=O)N(c3ncc([N+](=O)[O-])s3)C(=O)[C@]1(C)[C@H]1CC[C@@H]2O1
Basic Information
| ChEMBL ID | CHEMBL5220940 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WFBDTEHSWXAWHI-MMCGWHPRSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
323.3
MW (Da)
1.50
ALogP
7
HBA
0
HBD
102.6
PSA (Ų)
0.46
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hep 3B2 CHEMBL4296437 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hep 3B2 | IC50 | = | 400.0 | nM | 6.4 | Anticancer activity against human Hep3B cells assessed as cell growth inhibition... | 33454654 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33454654 | 10.1016/j.bmc.2021.116012 | Homo sapiens | 1 |
| 33454654 | 10.1016/j.bmc.2021.116012 | Hep 3B2 | 1 |
Data from ChEMBL 36 via Core Engine