Compound Detail
CHEMBL2151046
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C=C(C)[C@@H]1CC[C@]2(C)[C@H](C(=O)C=C3[C@@H]4C[C@@](C)(C(=O)OCC)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)OCC
Basic Information
| ChEMBL ID | CHEMBL2151046 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FISZZMDCHMRJDQ-VFQUAAKFSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
540.8
MW (Da)
7.63
ALogP
5
HBA
0
HBD
69.7
PSA (Ų)
0.25
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2780 CHEMBL614004 | IC50 | 5.23 | 5.23 | 5890.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.03 | 5.03 | 9280.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.59 | 4.59 | 25420.0 | 1 |
| SW-1736 CHEMBL614773 | IC50 | 4.57 | 4.57 | 26740.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | IC50 | = | 5890.0 | nM | 5.23 | Cytotoxicity against human A2780 cells after 96 hrs by SRB assay | 21959232 |
| NON-PROTEIN TARGET | IC50 | = | 9280.0 | nM | 5.03 | Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay | 21959232 |
| MCF7 | IC50 | = | 25420.0 | nM | 4.59 | Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay | 21959232 |
| SW-1736 | IC50 | = | 26740.0 | nM | 4.57 | Cytotoxicity against human SW1736 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