Compound Detail
CHEMBL594716
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C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@@H]2CCC[C@H](C)[C@H](OC(=O)CCCCC(=O)O[C@H]2[C@@H](C)CCC[C@H]3O[C@H]3C[C@@H](/C(C)=C/c3csc(C)n3)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@@H]2C)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
Basic Information
| ChEMBL ID | CHEMBL594716 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LBHRROQUMMEOEP-MWYNUUOMSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
1097.4
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| HT-1080 CHEMBL614580 | IC50 | 7.16 | 7.16 | 69.0 | 1 |
| A549 CHEMBL392 | IC50 | 6.39 | 6.39 | 405.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.38 | 6.38 | 412.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.15 | 4.15 | 70500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | IC50 | = | 40.0 | nM | 7.4 | Cytotoxicity against BAEC | 19804980 |
| HT-1080 | IC50 | = | 69.0 | nM | 7.16 | Cytotoxicity against human HT1080 cells after 3 days by MTT assay | 19804980 |
| A549 | IC50 | = | 405.0 | nM | 6.39 | Cytotoxicity against human A549 cells after 72 hrs by methylene blue assay | 19804980 |
| MCF7 | IC50 | = | 412.0 | nM | 6.38 | Cytotoxicity against human MCF7 cells after 72 hrs by methylene blue assay | 19804980 |
| NON-PROTEIN TARGET | IC50 | = | 70500.0 | nM | 4.15 | Cytotoxicity against mouse betaD10 cells after 96 hrs by MTS assay | 19804980 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19804980 | 10.1016/j.bmc.2009.09.032 | NON-PROTEIN TARGET | 3 |
| 19804980 | 10.1016/j.bmc.2009.09.032 | Tubulin | 2 |
| 19804980 | 10.1016/j.bmc.2009.09.032 | A549 | 1 |
| 19804980 | 10.1016/j.bmc.2009.09.032 | MCF7 | 1 |
| 19804980 | 10.1016/j.bmc.2009.09.032 | HT-1080 | 1 |
| 19804980 | 10.1016/j.bmc.2009.09.032 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine