Compound Detail
CHEMBL2425312
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C[C@@H](C=O)[C@@H]1CC[C@]2(C(=O)O)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 | CHEMBL2425312 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PXVVZXBSCZHSDW-CGGJHGAESA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
650.8
MW (Da)
8.27
ALogP
8
HBA
2
HBD
165.0
PSA (Ų)
0.17
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 5.75 | 5.75 | 1790.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 5.75 | 5.75 | 1760.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.72 | 5.72 | 1910.0 | 1 |
| 8505C CHEMBL1075387 | IC50 | 5.61 | 5.61 | 2440.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.6 | 5.6 | 2510.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 5.08 | 5.08 | 8300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 1790.0 | nM | 5.75 | Cytotoxicity against human A549 cells assessed as cell viability after 96 hrs by... | 23973824 |
| A2780 | IC50 | = | 1760.0 | nM | 5.75 | Cytotoxicity against human A2780 cells assessed as cell viability after 96 hrs b... | 23973824 |
| NON-PROTEIN TARGET | IC50 | = | 1910.0 | nM | 5.72 | Cytotoxicity against human 518A2 cells assessed as cell viability after 96 hrs b... | 23973824 |
| 8505C | IC50 | = | 2440.0 | nM | 5.61 | Cytotoxicity against human 8505C cells assessed as cell viability after 96 hrs b... | 23973824 |
| MCF7 | IC50 | = | 2510.0 | nM | 5.6 | Cytotoxicity against human MCF7 cells assessed as cell viability after 96 hrs by... | 23973824 |
| ADMET | IC50 | = | 8300.0 | nM | 5.08 | Cytotoxicity against human CCD-18Co cells assessed as cell viability after 96 hr... | 23973824 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23973824 | 10.1016/j.ejmech.2013.07.012 | A549 | 21 |
| 23973824 | 10.1016/j.ejmech.2013.07.012 | MCF7 | 2 |
| 23973824 | 10.1016/j.ejmech.2013.07.012 | A2780 | 2 |
| 23973824 | 10.1016/j.ejmech.2013.07.012 | Unchecked | 2 |
| 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 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine