Compound Detail
CHEMBL2425315
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C=C(C)[C@@H]1CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N\Nc6ccc([N+](=O)[O-])cc6[N+](=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL2425315 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GJOJDUKZYSIZMS-HKLXRRAFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
724.9
MW (Da)
10.67
ALogP
8
HBA
1
HBD
137.0
PSA (Ų)
0.12
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2780 CHEMBL614004 | IC50 | 4.18 | 4.18 | 66700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | IC50 | = | 66700.0 | nM | 4.18 | Cytotoxicity against human A2780 cells assessed as cell viability after 96 hrs b... | 23973824 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23973824 | 10.1016/j.ejmech.2013.07.012 | 8505C | 1 |
| 23973824 | 10.1016/j.ejmech.2013.07.012 | NON-PROTEIN TARGET | 1 |
| 23973824 | 10.1016/j.ejmech.2013.07.012 | MCF7 | 1 |
| 23973824 | 10.1016/j.ejmech.2013.07.012 | A549 | 1 |
| 23973824 | 10.1016/j.ejmech.2013.07.012 | A2780 | 1 |
Data from ChEMBL 36 via Core Engine