Detailed information for compound 27861
Basic information
Technical information
- TDR Targets ID: 27861
- Name: [3-benzyl-2-methylsulfanyl-5-(propan-2-ylcarb amoyloxymethyl)imidazol-4-yl]methyl N-propan- 2-ylcarbamate
- MW: 434.552 | Formula: C21H30N4O4S
-
H donors: 2
H acceptors: 3
LogP: 3.16
Rotable bonds: 13
Rule of 5 violations (Lipinski): 1 - SMILES: CSc1nc(c(n1Cc1ccccc1)COC(=O)NC(C)C)COC(=O)NC(C)C
- InChi: 1S/C21H30N4O4S/c1-14(2)22-20(26)28-12-17-18(13-29-21(27)23-15(3)4)25(19(24-17)30-5)11-16-9-7-6-8-10-16/h6-10,14-15H,11-13H2,1-5H3,(H,22,26)(H,23,27)
- InChiKey: QWQTZJRGVHHDAR-UHFFFAOYSA-N
Network
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Synonyms
- [3-benzyl-5-(isopropylcarbamoyloxymethyl)-2-methylsulfanyl-imidazol-4-yl]methyl N-isopropylcarbamate
- N-isopropylcarbamic acid [3-benzyl-5-[[(isopropylamino)-oxomethoxy]methyl]-2-(methylthio)-4-imidazolyl]methyl ester
- [2-methylsulfanyl-3-(phenylmethyl)-5-(propan-2-ylcarbamoyloxymethyl)imidazol-4-yl]methyl N-propan-2-ylcarbamate
- N-isopropylcarbamic acid [3-benzyl-5-(isopropylcarbamoyloxymethyl)-2-(methylthio)imidazol-4-yl]methyl ester
- [5-(isopropylcarbamoyloxymethyl)-2-methylsulfanyl-3-(phenylmethyl)imidazol-4-yl]methyl N-isopropylcarbamate
- N-isopropylcarbamic acid [5-[[(isopropylamino)-oxomethoxy]methyl]-2-(methylthio)-3-(phenylmethyl)-4-imidazolyl]methyl ester
- N-isopropylcarbamic acid [3-(benzyl)-5-(isopropylcarbamoyloxymethyl)-2-(methylthio)imidazol-4-yl]methyl ester
- NSC375299
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 |
|---|---|---|---|---|
| Loa Loa (eye worm) | glycosyl hydrolase family 31 protein | 0.0881 | 0.9638 | 1 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0276 | 0.0541 | 1 |
| Brugia malayi | Alpha-L-fucosidase family protein | 0.0547 | 0.4619 | 0.4483 |
| Loa Loa (eye worm) | alpha-L-fucosidase | 0.0547 | 0.4619 | 0.4483 |
| Echinococcus multilocularis | fucosidase, alpha L 1, tissue | 0.0905 | 1 | 1 |
| Schistosoma mansoni | alpha-glucosidase | 0.085 | 0.9178 | 1 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0276 | 0.0541 | 1 |
| Onchocerca volvulus | 0.0726 | 0.7312 | 0.5 | |
| Brugia malayi | Glycosyl hydrolases family 31 protein | 0.0881 | 0.9638 | 1 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0276 | 0.0541 | 1 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0276 | 0.0541 | 1 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0276 | 0.0541 | 1 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0276 | 0.0541 | 1 |
| Mycobacterium ulcerans | alpha-L-fucosidase | 0.0905 | 1 | 0.5 |
| Schistosoma mansoni | alpha-glucosidase | 0.085 | 0.9178 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| BWD (functional) | = -3.2 g | Body Weight Difference (BWD) of test animals administered with 400 mg/kg compound is determined on day 5 for P388 tumor cells | ChEMBL. | 2909723 |
| BWD (functional) | = -3.2 g | Body Weight Difference (BWD) of test animals administered with 400 mg/kg compound is determined on day 5 for P388 tumor cells | ChEMBL. | 2909723 |
| BWD (functional) | = -2.2 g | Body Weight Difference (BWD) of test animals administered with 200 mg/kg compound is determined on day 5 for P388 tumor cells | ChEMBL. | 2909723 |
| BWD (functional) | = -2.2 g | Body Weight Difference (BWD) of test animals administered with 200 mg/kg compound is determined on day 5 for P388 tumor cells | ChEMBL. | 2909723 |
| BWD (functional) | = -1.5 g | Body Weight Difference (BWD) of test animals administered with 25 mg/kg compound is determined on day 5 for P388 tumor cells | ChEMBL. | 2909723 |
| BWD (functional) | = -1.5 g | Body Weight Difference (BWD) of test animals administered with 25 mg/kg compound is determined on day 5 for P388 tumor cells | ChEMBL. | 2909723 |
| BWD (functional) | = -0.5 g | Body Weight Difference (BWD) of test animals administered with 50 mg/kg compound is determined on day 5 for P388 tumor cells | ChEMBL. | 2909723 |
| BWD (functional) | = -0.5 g | Body Weight Difference (BWD) of test animals administered with 50 mg/kg compound is determined on day 5 for P388 tumor cells | ChEMBL. | 2909723 |
| BWD (functional) | = -0.3 g | Body Weight Difference (BWD) of test animals administered with 100 mg/kg compound is determined on day 5 for P388 tumor cells | ChEMBL. | 2909723 |
| BWD (functional) | = -0.3 g | Body Weight Difference (BWD) of test animals administered with 100 mg/kg compound is determined on day 5 for P388 tumor cells | ChEMBL. | 2909723 |
| BWD (functional) | = -0.2 g | Body Weight Difference (BWD) of test animals administered with 12.5 mg/kg compound is determined on day 5 for P388 tumor cells | ChEMBL. | 2909723 |
| BWD (functional) | = -0.2 g | Body Weight Difference (BWD) of test animals administered with 12.5 mg/kg compound is determined on day 5 for P388 tumor cells | ChEMBL. | 2909723 |
| KE (functional) | = -1.64 | Ability of 12.5 mg/kg of compound to kill tumor cells in mice is expressed as the log of the tumor cell population at the onset of treatment minus the log of the tumor cell population at the end of treatment. | ChEMBL. | 2909723 |
| KE (functional) | = -1.59 | Ability of 25 mg/kg of compound to kill tumor cells in mice is expressed as the log of the tumor cell population at the onset of treatment minus the log of the tumor cell population at the end of treatment. | ChEMBL. | 2909723 |
| KE (functional) | = -0.42 | Ability of 50 mg/kg of compound to kill tumor cells in mice is expressed as the log of the tumor cell population at the onset of treatment minus the log of the tumor cell population at the end of treatment. | ChEMBL. | 2909723 |
| KE (functional) | = -0.39 | Ability of 100 mg/kg of compound to kill tumor cells in mice is expressed as the log of the tumor cell population at the onset of treatment minus the log of the tumor cell population at the end of treatment. | ChEMBL. | 2909723 |
| KE (functional) | = -0.32 | Ability of 200 mg/kg of compound to kill tumor cells in mice is expressed as the log of the tumor cell population at the onset of treatment minus the log of the tumor cell population at the end of treatment. | ChEMBL. | 2909723 |
| Survivors / animals tested (ADMET) | = 3 | Toxicity day evaluation was carried out on day 5 for animal dosed with 400 mg/kg compound; 3/6 | ChEMBL. | 2909723 |
| Survivors / animals tested (ADMET) | = 6 | Toxicity day evaluation was carried out on day 5 for animal dosed with 200 mg/kg compound; 6/6 | ChEMBL. | 2909723 |
| Survivors / animals tested (ADMET) | = 6 | Toxicity day evaluation was carried out on day 5 for animal dosed with 100 mg/kg compound; 6/6 | ChEMBL. | 2909723 |
| Survivors / animals tested (ADMET) | = 6 | Toxicity day evaluation was carried out on day 5 for animal dosed with 50 mg/kg compound; 6/6 | ChEMBL. | 2909723 |
| Survivors / animals tested (ADMET) | = 6 | Toxicity day evaluation was carried out on day 5 for animal dosed with 25 mg/kg compound; 6/6 | ChEMBL. | 2909723 |
| Survivors / animals tested (ADMET) | = 6 | Toxicity day evaluation was carried out on day 5 for animal dosed with 12.5 mg/kg compound; 6/6 | ChEMBL. | 2909723 |
| T/C (functional) | = 98 % | The percent of the median survival time of test mice compared to control mice is determined for mice administered with 12.5 mg/kg compound. | ChEMBL. | 2909723 |
| T/C (functional) | = 98 % | The percent of the median survival time of test mice compared to control mice is determined for mice administered with 12.5 mg/kg compound. | ChEMBL. | 2909723 |
| T/C (functional) | = 101 % | The percent of the median survival time of test mice compared to control mice is determined for mice administered with 25 mg/kg compound. | ChEMBL. | 2909723 |
| T/C (functional) | = 101 % | The percent of the median survival time of test mice compared to control mice is determined for mice administered with 25 mg/kg compound. | ChEMBL. | 2909723 |
| T/C (functional) | = 110 % | The percent of the median survival time of test mice compared to control mice is determined for mice administered with 50 mg/kg compound. | ChEMBL. | 2909723 |
| T/C (functional) | = 110 % | The percent of the median survival time of test mice compared to control mice is determined for mice administered with 50 mg/kg compound. | ChEMBL. | 2909723 |
| T/C (functional) | = 111 % | The percent of the median survival time of test mice compared to control mice is determined for mice administered with 100 mg/kg compound. | ChEMBL. | 2909723 |
| T/C (functional) | = 111 % | The percent of the median survival time of test mice compared to control mice is determined for mice administered with 100 mg/kg compound. | ChEMBL. | 2909723 |
| T/C (functional) | = 116 % | The percent of the median survival time of test mice compared to control mice is determined for mice administered with 200 mg/kg compound. | ChEMBL. | 2909723 |
| T/C (functional) | = 116 % | The percent of the median survival time of test mice compared to control mice is determined for mice administered with 200 mg/kg compound. | ChEMBL. | 2909723 |
Phenotypes
Whole-cell/tissue/organism interactions
We have no records of whole-cell/tissue assays done with this compound
What does this mean?
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: CHEMBL22254
- PubChem: 341809
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.