Compound Detail
CHEMBL2425313
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
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 | CHEMBL2425313 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PXVVZXBSCZHSDW-DYNCNFGKSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
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 5 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.75 | 5.75 | 1760.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 5.74 | 5.74 | 1810.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| 8505C CHEMBL1075387 | IC50 | 5.66 | 5.66 | 2170.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.62 | 5.62 | 2410.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 1760.0 | nM | 5.75 | Cytotoxicity against human 518A2 cells assessed as cell viability after 96 hrs b... | 23973824 |
| A2780 | IC50 | = | 1810.0 | nM | 5.74 | Cytotoxicity against human A2780 cells assessed as cell viability after 96 hrs b... | 23973824 |
| A549 | IC50 | = | 2000.0 | nM | 5.7 | Cytotoxicity against human A549 cells assessed as cell viability after 96 hrs by... | 23973824 |
| 8505C | IC50 | = | 2170.0 | nM | 5.66 | Cytotoxicity against human 8505C cells assessed as cell viability after 96 hrs b... | 23973824 |
| MCF7 | IC50 | = | 2410.0 | nM | 5.62 | Cytotoxicity against human MCF7 cells assessed as cell viability after 96 hrs by... | 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