Detailed information for compound 57043
Basic information
Technical information
- Name: Unnamed compound
- MW: 608.718 | Formula: C35H44O9
-
H donors: 0
H acceptors: 5
LogP: 5.07
Rotable bonds: 10
Rule of 5 violations (Lipinski): 2 - SMILES: CC(=O)O[C@H]1C2C(=C)[C@H](CC[C@@]2(C)[C@@H](OC(=O)C)[C@@H](C2C([C@H]1CC(=O)[C@H]2C)(C)C)OC(=O)C)OC(=O)/C=C/c1ccccc1
- InChi: 1S/C35H44O9/c1-19-26(39)18-25-31(41-21(3)36)30-20(2)27(44-28(40)15-14-24-12-10-9-11-13-24)16-17-35(30,8)33(43-23(5)38)32(42-22(4)37)29(19)34(25,6)7/h9-15,19,25,27,29-33H,2,16-18H2,1,3-8H3/b15-14+/t19-,25+,27+,29?,30?,31-,32-,33+,35-/m1/s1
- InChiKey: OLBKUXNDAXKWQK-TYDIEVEDSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
No curated genes were found associated with this compound
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Mycobacterium ulcerans | 1-deoxy-D-xylulose 5-phosphate reductoisomerase | 0.1807 | 0.5 | 0.5 |
| Toxoplasma gondii | 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative | 0.1807 | 0.5 | 0.5 |
| Plasmodium vivax | 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative | 0.1807 | 0.5 | 0.5 |
| Mycobacterium leprae | PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE DXR (DXP REDUCTOISOMERASE) (1-DEOXYXYLULOSE-5-PHOSPHATE REDUCTOISOMERAS | 0.1807 | 0.5 | 0.5 |
| Treponema pallidum | 1-deoxy-D-xylulose 5-phosphate reductoisomerase | 0.1807 | 0.5 | 0.5 |
| Wolbachia endosymbiont of Brugia malayi | 1-deoxy-D-xylulose 5-phosphate reductoisomerase | 0.1807 | 0.5 | 0.5 |
| Plasmodium falciparum | 1-deoxy-D-xylulose 5-phosphate reductoisomerase | 0.1807 | 0.5 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | = 5.8 ug ml-1 | Cytotoxic activity of the compound was evaluated against murine Leukemia L1210 cells | ChEMBL. | 9873389 |
| IC50 (functional) | = 5.8 ug ml-1 | Cytotoxic activity of the compound was evaluated against murine Leukemia L1210 cells | ChEMBL. | 9873389 |
| IC50 (functional) | > 10 ug ml-1 | Cytotoxic activity of the compound was evaluated against Epidermoid Carcinoma KB cells | ChEMBL. | 9873389 |
| Median T/C (functional) | = 12 day | Compound was evaluated for antitumor activity in P388/VCR-bearing mice at 200 mg/kg in the presence of vicristine at 0.1 mg/kg | ChEMBL. | 9873389 |
| Median T/C (functional) | = 12 day | Compound was evaluated for antitumor activity in P388/VCR-bearing mice at 200 mg/kg in the presence of vicristine at 0.1 mg/kg | ChEMBL. | 9873389 |
| Median T/C (functional) | = 15.8 day | Compound was evaluated for antitumor activity in P388/VCR-bearing mice at 200 mg/kg in the presence of vicristine at 0.2 mg/kg | ChEMBL. | 9873389 |
| Median T/C (functional) | = 15.8 day | Compound was evaluated for antitumor activity in P388/VCR-bearing mice at 200 mg/kg in the presence of vicristine at 0.2 mg/kg | ChEMBL. | 9873389 |
| Range (functional) | = 10 day | Compound was evaluated for antitumor activity in P388/VCR-bearing mice at 200 mg/Kg as in the presence of vicristine at 0.1 mg/kg | ChEMBL. | 9873389 |
| Range (functional) | = 10 day | Compound was evaluated for antitumor activity in P388/VCR-bearing mice at 200 mg/Kg as in the presence of vicristine at 0.1 mg/kg | ChEMBL. | 9873389 |
| Range (functional) | = 12 day | Compound was evaluated for antitumor activity in P388/VCR-bearing mice at 200 mg/kg in the presence of vicristine at 0.2 mg/kg | ChEMBL. | 9873389 |
| Range (functional) | = 12 day | Compound was evaluated for antitumor activity in P388/VCR-bearing mice at 200 mg/kg in the presence of vicristine at 0.2 mg/kg | ChEMBL. | 9873389 |
| T/C (functional) | = 105 % | Compound was evaluated for antitumor activity in P388/VCR-bearing mice at 200 mg/kg as in the presence of vicristine at the 0.1 mg/kg | ChEMBL. | 9873389 |
| T/C (functional) | = 105 % | Compound was evaluated for antitumor activity in P388/VCR-bearing mice at 200 mg/kg as in the presence of vicristine at the 0.1 mg/kg | ChEMBL. | 9873389 |
| T/C (functional) | = 138 % | Compound was evaluated for antitumor activity in P388/VCR-bearing mice at 200 mg/Kg | ChEMBL. | 9873389 |
| T/C (functional) | = 138 % | Compound was evaluated for antitumor activity in P388/VCR-bearing mice at 200 mg/Kg | ChEMBL. | 9873389 |
| VCR accumulation (functional) | = 276 | Effect of the compound on cellular accumulation of Vincristine(VCR) in multidrug resistant human ovarian cancer 2780AD cells at 1 ug/mL | ChEMBL. | 9873389 |
| VCR accumulation (functional) | = 692 | Effect of the compound on cellular accumulation of Vincristine in multidrug resistant human ovarian cancer 2780AD cells at 10 ug/mL | ChEMBL. | 9873389 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Mus musculus | ChEMBL23 | 9873389 |
Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.
Annotated phenotypes:
We have no manually annotated phenotypes for this drug.
What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by
drugs, or by genetic manipulation of cells (e.g. gene knockouts or
knockdowns) is manually curated from the literature. These
descriptions help to describe the potential of the target for drug
development. If no information is available for this gene or if the
information is incomplete, this may mean that i) the papers
containing this information either appeared after the curation
effort for this organism was carried out or they were inadvertently
missed by curators; or that ii) the curation effort for this
organism has not yet started.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
External resources for this compound
- ChEMBL: CHEMBL42798
Bibliographic References
1 literature reference was collected for this gene.
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