Detailed information for compound 1814893
Basic information
Technical information
- Name: Unnamed compound
- MW: 357.124 | Formula: C12H15Cl2O6P
-
H donors: 0
H acceptors: 2
LogP: 2.85
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: COP(=O)(C(OC(=O)COc1ccc(cc1Cl)Cl)C)OC
- InChi: 1S/C12H15Cl2O6P/c1-8(21(16,17-2)18-3)20-12(15)7-19-11-5-4-9(13)6-10(11)14/h4-6,8H,7H2,1-3H3
- InChiKey: UUHXXNQVWVFJLW-UHFFFAOYSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Vigna radiata var. radiata | Pyruvate dehydrogenase complex | Starlite/ChEMBL | References |
| Pisum sativum | Pyruvate dehydrogenase complex | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus granulosus | transketolase | 0.0042 | 0.6302 | 0.6302 |
| Plasmodium vivax | pyruvate dehydrogenase E1 component subunit beta, putative | 0.0055 | 1 | 1 |
| Chlamydia trachomatis | pyruvate dehydrogenase subunit beta | 0.0055 | 1 | 1 |
| Mycobacterium ulcerans | pyruvate dehydrogenase E1 component subunit PdhB | 0.0042 | 0.6302 | 1 |
| Trypanosoma brucei | 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative | 0.0042 | 0.6302 | 0.6302 |
| Trypanosoma cruzi | pyruvate dehydrogenase E1 beta subunit, putative | 0.0055 | 1 | 1 |
| Schistosoma mansoni | transketolase | 0.0042 | 0.6302 | 0.6302 |
| Mycobacterium ulcerans | transketolase | 0.0042 | 0.6302 | 1 |
| Loa Loa (eye worm) | 2-oxoisovalerate dehydrogenase subunit beta | 0.0042 | 0.6302 | 0.6302 |
| Wolbachia endosymbiont of Brugia malayi | pyruvate dehydrogenase subunit beta | 0.0055 | 1 | 1 |
| Mycobacterium tuberculosis | Probable branched-chain keto acid dehydrogenase E1 component, beta subunit BkdB | 0.0042 | 0.6302 | 0.5 |
| Treponema pallidum | 1-deoxy-D-xylulose-5-phosphate synthase | 0.0042 | 0.6302 | 0.5 |
| Brugia malayi | 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor | 0.0042 | 0.6302 | 0.6302 |
| Loa Loa (eye worm) | hypothetical protein | 0.0055 | 1 | 1 |
| Toxoplasma gondii | transketolase | 0.0042 | 0.6302 | 0.6302 |
| Chlamydia trachomatis | transketolase | 0.0042 | 0.6302 | 0.6302 |
| Mycobacterium leprae | Probable transketolase Tkt (TK) | 0.0042 | 0.6302 | 1 |
| Schistosoma mansoni | pyruvate dehydrogenase (lipoamide) | 0.0055 | 1 | 1 |
| Schistosoma mansoni | transketolase | 0.0042 | 0.6302 | 0.6302 |
| Plasmodium falciparum | pyruvate dehydrogenase E1 component subunit beta | 0.0055 | 1 | 1 |
| Echinococcus granulosus | pyruvate dehydrogenase | 0.0055 | 1 | 1 |
| Chlamydia trachomatis | 1-deoxy-D-xylulose-5-phosphate synthase | 0.0042 | 0.6302 | 0.6302 |
| Trypanosoma brucei | 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative | 0.0042 | 0.6302 | 0.6302 |
| Plasmodium vivax | 2-oxoisovalerate dehydrogenase subunit beta, mitochondrial, putative | 0.0042 | 0.6302 | 0.6302 |
| Leishmania major | transketolase | 0.0042 | 0.6302 | 0.6302 |
| Brugia malayi | pyruvate dehydrogenase E1 component beta subunit, putative | 0.0055 | 1 | 1 |
| Brugia malayi | transketolase | 0.0042 | 0.6302 | 0.6302 |
| Entamoeba histolytica | transketolase, putative | 0.0042 | 0.6302 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0042 | 0.6302 | 0.6302 |
| Trypanosoma cruzi | transketolase, putative | 0.0042 | 0.6302 | 0.6302 |
| Mycobacterium tuberculosis | Transketolase Tkt (TK) | 0.0042 | 0.6302 | 0.5 |
| Trypanosoma cruzi | 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative | 0.0042 | 0.6302 | 0.6302 |
| Mycobacterium ulcerans | 1-deoxy-D-xylulose-5-phosphate synthase | 0.0042 | 0.6302 | 1 |
| Trypanosoma cruzi | 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative | 0.0042 | 0.6302 | 0.6302 |
| Mycobacterium leprae | PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE SYNTHASE DXS1 (1-DEOXYXYLULOSE-5-PHOSPHATE SYNTHASE) (DXP SYNTHASE) (DXPS) | 0.0042 | 0.6302 | 1 |
| Entamoeba histolytica | transketolase, putative | 0.0042 | 0.6302 | 0.5 |
| Trypanosoma brucei | chrX additional, unordered contigs | 0.0042 | 0.6302 | 0.6302 |
| Trypanosoma brucei | pyruvate dehydrogenase E1 beta subunit, putative | 0.0055 | 1 | 1 |
| Wolbachia endosymbiont of Brugia malayi | transketolase | 0.0042 | 0.6302 | 0.6302 |
| Echinococcus multilocularis | transketolase | 0.0042 | 0.6302 | 0.6302 |
| Entamoeba histolytica | transketolase, putative | 0.0042 | 0.6302 | 0.5 |
| Toxoplasma gondii | pyruvate dehydrogenase E1 component, beta subunit, putative | 0.0042 | 0.6302 | 0.6302 |
| Onchocerca volvulus | 0.0041 | 0.5945 | 0.5 | |
| Trypanosoma brucei | transketolase, putative | 0.0042 | 0.6302 | 0.6302 |
| Plasmodium falciparum | 1-deoxy-D-xylulose 5-phosphate synthase | 0.0042 | 0.6302 | 0.6302 |
| Trichomonas vaginalis | transketolase, putative | 0.0042 | 0.6302 | 0.5 |
| Echinococcus multilocularis | transketolase | 0.0042 | 0.6302 | 0.6302 |
| Chlamydia trachomatis | oxoisovalerate dehydrogenase subunits alpha/beta | 0.0047 | 0.7735 | 0.7735 |
| Toxoplasma gondii | pyruvate dehydrogenase complex subunit PD-HE1Beta | 0.0055 | 1 | 1 |
| Plasmodium falciparum | 2-oxoisovalerate dehydrogenase subunit beta, mitochondrial, putative | 0.0042 | 0.6302 | 0.6302 |
| Leishmania major | 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative | 0.0042 | 0.6302 | 0.6302 |
| Entamoeba histolytica | transketolase, chloroplast, putative | 0.0042 | 0.6302 | 0.5 |
| Echinococcus multilocularis | pyruvate dehydrogenase | 0.0055 | 1 | 1 |
| Trypanosoma cruzi | pyruvate dehydrogenase E1 beta subunit, putative | 0.0055 | 1 | 1 |
| Plasmodium vivax | 1-deoxy-D-xylulose 5-phosphate synthase, putative | 0.0042 | 0.6302 | 0.6302 |
| Echinococcus granulosus | transketolase | 0.0042 | 0.6302 | 0.6302 |
| Toxoplasma gondii | 1-deoxy-D-xylulose-5-phosphate synthase | 0.0042 | 0.6302 | 0.6302 |
| Mycobacterium tuberculosis | Probable 1-deoxy-D-xylulose 5-phosphate synthase Dxs1 (1-deoxyxylulose-5-phosphate synthase) (DXP synthase) (DXPS) | 0.0042 | 0.6302 | 0.5 |
| Leishmania major | pyruvate dehydrogenase E1 beta subunit, putative | 0.0055 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0055 | 1 | 1 |
| Trypanosoma cruzi | transketolase, putative | 0.0042 | 0.6302 | 0.6302 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (binding) | = 3.28 microM/min | Inhibition of PDHc in Vigna radiata var. radiata VC2778A shoot mitochondria assessed as decrease in velocity of NADH formation using 0.1 mM sodium pyruvate as substrate at 0.028 mM preincubated for 25 min before substrate addition measured after 1 min by spectrophotometric assay (Rvb = 3.86 microM/min) | ChEMBL. | 21452831 |
| Activity (binding) | = 3.74 microM/min | Inhibition of PDHc in Vigna radiata var. radiata VC2778A shoot mitochondria assessed as decrease in velocity of NADH formation using 0.2 mM sodium pyruvate as substrate at 0.028 mM preincubated for 25 min before substrate addition measured after 1 min by spectrophotometric assay (Rvb = 4.10 microM/min) | ChEMBL. | 21452831 |
| Activity (binding) | = 4.08 microM/min | Inhibition of PDHc in Vigna radiata var. radiata VC2778A shoot mitochondria assessed as decrease in velocity of NADH formation using 0.3 mM sodium pyruvate as substrate at 0.028 mM preincubated for 25 min before substrate addition measured after 1 min by spectrophotometric assay (Rvb = 4.16 microM/min) | ChEMBL. | 21452831 |
| Activity (binding) | = 4.14 microM/min | Inhibition of PDHc in Vigna radiata var. radiata VC2778A shoot mitochondria assessed as decrease in velocity of NADH formation using 0.4 mM sodium pyruvate as substrate at 0.028 mM preincubated for 25 min before substrate addition measured after 1 min by spectrophotometric assay (Rvb = 4.20 microM/min) | ChEMBL. | 21452831 |
| Activity (binding) | = 4.16 microM/min | Inhibition of PDHc in Vigna radiata var. radiata VC2778A shoot mitochondria assessed as decrease in velocity of NADH formation using 0.5 mM sodium pyruvate as substrate at 0.028 mM preincubated for 25 min before substrate addition measured after 1 min by spectrophotometric assay (Rvb = 4.22 microM/min) | ChEMBL. | 21452831 |
| GI (ADMET) | = 0 % | Toxicity against Oryza sativa (rice) assessed as growth inhibition at 600 ai g/ha post-emergent application measured after 20 days by green house crop selectivity test | ChEMBL. | 21452831 |
| GI (ADMET) | = 0 % | Herbicidal activity against two to three-leaf stage Oryza sativa (rice) assessed as inhibition of plant growth at 450 g/ha in greenhouse by postemergence herbicidal activity assay | ChEMBL. | 23398199 |
| GI (functional) | = 97.5 % | Post-emergence herbicidal activity against Pisum sativum Zhongwan-2 (pea) assessed as growth inhibition at 450 ai g/ha after 20 days by green house test | ChEMBL. | 21452831 |
| IC50 (binding) | = 12.75 uM | Inhibition of PDHc in Vigna radiata var. radiata VC2778A shoot mitochondria assessed as decrease in rate of NADH formation using sodium pyruvate as substrate preincubated for 25 min before substrate addition measured after 1 min by spectrophotometric assay | ChEMBL. | 21452831 |
| IC50 (binding) | = 18.19 uM | Inhibition of PDHc in Pisum sativum Zhongwan-2 (pea) shoot mitochondria assessed as decrease in rate of NADH formation using sodium pyruvate as substrate preincubated for 25 min before substrate addition measured after 1 min by spectrophotometric assay | ChEMBL. | 21452831 |
| IC50 (binding) | = 18.19 uM | Inhibition of Pisum sativum (pea) PDHc by spectrophotometric assay | ChEMBL. | 23398199 |
| Inhibition (binding) | = 31.15 % | Inhibition of PDHc in Pisum sativum Zhongwan-2 (pea) shoot mitochondria assessed as decrease in rate of NADH formation using sodium pyruvate as substrate at 0.1 microg/g preincubated for 25 min before substrate addition measured after 1 min by spectrophotometric assay | ChEMBL. | 21452831 |
| Inhibition (binding) | = 39.26 % | Inhibition of PDHc in Vigna radiata var. radiata VC2778A shoot mitochondria assessed as decrease in rate of NADH formation using sodium pyruvate as substrate at 0.1 microg/g preincubated for 25 min before substrate addition measured after 1 min by spectrophotometric assay | ChEMBL. | 21452831 |
| Inhibition (binding) | = 43.7 % | Inhibition of PDHc in Vigna radiata var. radiata VC2778A shoot mitochondria assessed as decrease in rate of NADH formation using sodium pyruvate as substrate at 1 microg/g preincubated for 25 min before substrate addition measured after 1 min by spectrophotometric assay | ChEMBL. | 21452831 |
| Inhibition (binding) | = 44.26 % | Inhibition of PDHc in Pisum sativum Zhongwan-2 (pea) shoot mitochondria assessed as decrease in rate of NADH formation using sodium pyruvate as substrate at 1 microg/g preincubated for 25 min before substrate addition measured after 1 min by spectrophotometric assay | ChEMBL. | 21452831 |
| Inhibition (binding) | = 48.89 % | Inhibition of PDHc in Vigna radiata var. radiata VC2778A shoot mitochondria assessed as decrease in rate of NADH formation using sodium pyruvate as substrate at 10 microg/g preincubated for 25 min before substrate addition measured after 1 min by spectrophotometric assay | ChEMBL. | 21452831 |
| Inhibition (binding) | = 50.8 % | Inhibition of PDHc in Pisum sativum Zhongwan-2 (pea) shoot mitochondria assessed as decrease in rate of NADH formation using sodium pyruvate as substrate at 10 microg/g preincubated for 25 min before substrate addition measured after 1 min by spectrophotometric assay | ChEMBL. | 21452831 |
| Inhibition (binding) | = 55.56 % | Inhibition of PDHc in Vigna radiata var. radiata VC2778A shoot mitochondria assessed as decrease in rate of NADH formation using sodium pyruvate as substrate at 100 microg/g preincubated for 25 min before substrate addition measured after 1 min by spectrophotometric assay | ChEMBL. | 21452831 |
| Inhibition (binding) | = 59.02 % | Inhibition of PDHc in Pisum sativum Zhongwan-2 (pea) shoot mitochondria assessed as decrease in rate of NADH formation using sodium pyruvate as substrate at 100 microg/g preincubated for 25 min before substrate addition measured after 1 min by spectrophotometric assay | ChEMBL. | 21452831 |
| Inhibition (binding) | = 73.77 % | Inhibition of PDHc in Pisum sativum Zhongwan-2 (pea) shoot mitochondria assessed as decrease in rate of NADH formation using sodium pyruvate as substrate at 1000 microg/g preincubated for 25 min before substrate addition measured after 1 min by spectrophotometric assay | ChEMBL. | 21452831 |
| Inhibition (binding) | = 77.78 % | Inhibition of PDHc in Vigna radiata var. radiata VC2778A shoot mitochondria assessed as decrease in rate of NADH formation using sodium pyruvate as substrate at 1000 microg/g preincubated for 25 min before substrate addition measured after 1 min by spectrophotometric assay | ChEMBL. | 21452831 |
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: CHEMBL2227911
Bibliographic References
No literature references available for this target.
If you have references for this compound, please enter them in a user comment (below) or Contact us.