Compound Detail
CHEMBL2151615
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COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@@H](N)CSSC[C@H](N)C(=O)O[C@H]6CC[C@]7(C)[C@H]8C(=O)C=C9[C@@H]%10C[C@@](C)(C(=O)OC)CC[C@]%10(C)CC[C@@]9(C)[C@]8(C)CC[C@H]7C6(C)C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL2151615 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XCTAVIZAFIGNEU-BSCADDOHSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
1173.7
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 8505C CHEMBL1075387 | IC50 | 4.82 | 4.82 | 15100.0 | 1 |
| SW-1736 CHEMBL614773 | IC50 | 4.77 | 4.77 | 16820.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.73 | 4.73 | 18750.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.72 | 4.66 | 19070.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 8505C | IC50 | = | 15100.0 | nM | 4.82 | Cytotoxicity against human 8505C cells after 96 hrs by SRB assay | 21959232 |
| SW-1736 | IC50 | = | 16820.0 | nM | 4.77 | Cytotoxicity against human SW1736 cells after 96 hrs by SRB assay | 21959232 |
| A549 | IC50 | = | 18750.0 | nM | 4.73 | Cytotoxicity against human A549 cells after 96 hrs by SRB assay | 21959232 |
| NON-PROTEIN TARGET | IC50 | = | 19070.0 | nM | 4.72 | Cytotoxicity against human A253 cells after 96 hrs by SRB assay | 21959232 |
| NON-PROTEIN TARGET | IC50 | = | 22600.0 | nM | 4.65 | Cytotoxicity against human Lipo cells after 96 hrs by SRB assay | 21959232 |
| NON-PROTEIN TARGET | IC50 | = | 24540.0 | nM | 4.61 | Cytotoxicity against human 518A2 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 | 3 |
| 21959232 | 10.1016/j.ejmech.2011.08.038 | DLD-1 | 1 |
| 21959232 | 10.1016/j.ejmech.2011.08.038 | SW-1736 | 1 |
| 21959232 | 10.1016/j.ejmech.2011.08.038 | 8505C | 1 |
Data from ChEMBL 36 via Core Engine