Compound Detail
CHEMBL2151727
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CCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CCC(=O)OC(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL2151727 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZIHXBMUCCPGYPA-IFKCNIDHSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
512.7
MW (Da)
6.83
ALogP
5
HBA
0
HBD
69.7
PSA (Ų)
0.38
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SW-1736 CHEMBL614773 | IC50 | 4.9 | 4.9 | 12710.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.69 | 4.69 | 20580.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.54 | 4.54 | 28730.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SW-1736 | IC50 | = | 12710.0 | nM | 4.9 | Cytotoxicity against human SW1736 cells after 96 hrs by SRB assay | 21959232 |
| A2780 | IC50 | = | 15000.0 | nM | 4.82 | Cytotoxicity against human A2780 cells after 96 hrs by SRB assay | 21959232 |
| MCF7 | IC50 | = | 20580.0 | nM | 4.69 | Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay | 21959232 |
| NON-PROTEIN TARGET | IC50 | = | 28730.0 | nM | 4.54 | Cytotoxicity against human A253 cells after 96 hrs by SRB assay | 21959232 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21959232 | 10.1016/j.ejmech.2011.08.038 | NON-PROTEIN TARGET | 3 |
| 21959232 | 10.1016/j.ejmech.2011.08.038 | A549 | 1 |
| 21959232 | 10.1016/j.ejmech.2011.08.038 | DLD-1 | 1 |
| 21959232 | 10.1016/j.ejmech.2011.08.038 | MCF7 | 1 |
| 21959232 | 10.1016/j.ejmech.2011.08.038 | SW-1736 | 1 |
| 21959232 | 10.1016/j.ejmech.2011.08.038 | 8505C | 1 |
| 21959232 | 10.1016/j.ejmech.2011.08.038 | A2780 | 1 |
Data from ChEMBL 36 via Core Engine