Detailed information for compound 1491773

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 519.436 | Formula: C21H30NO12P
  • H donors: 0 H acceptors: 4 LogP: 4.41 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCC(OC(=O)OCOP(=O)(c1ccc(o1)C1=NOC(=O)C1)OCOC(=O)OC(CC)(C)C)(C)C
  • InChi: 1S/C21H30NO12P/c1-7-20(3,4)32-18(24)27-12-29-35(26,30-13-28-19(25)33-21(5,6)8-2)17-10-9-15(31-17)14-11-16(23)34-22-14/h9-10H,7-8,11-13H2,1-6H3
  • InChiKey: SLQZTDKTNPJATR-UHFFFAOYSA-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 putative oxalyl-CoA decarboxylase 0.0571 1 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0111 0.1191 0.1191
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0185 0.2603 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0111 0.1191 0.1191
Mycobacterium leprae Probable Acetolactate synthase IlvG (Acetohydroxy-acid synthase)(ALS) 0.0571 1 1
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0083 0.066 0.5
Mycobacterium tuberculosis Probable acetolactate synthase IlvG (acetohydroxy-acid synthase)(ALS) 0.0571 1 1
Giardia lamblia Pyruvate-flavodoxin oxidoreductase 0.0083 0.066 0.5
Schistosoma mansoni hypothetical protein 0.0172 0.2366 0.052
Mycobacterium ulcerans acetolactate synthase 1 catalytic subunit 0.0571 1 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0123 0.1427 0.1427
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0123 0.1427 0.046
Mycobacterium leprae PROBABLE ACETOLACTATE SYNTHASE (LARGE SUBUNIT) ILVB (ACETOHYDROXY-ACID SYNTHASE) 0.0571 1 1
Mycobacterium tuberculosis Probable oxidoreductase (beta subunit) 0.0083 0.066 0.066
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0185 0.2603 1
Plasmodium vivax acyl-CoA synthetase, putative 0.0327 0.5325 1
Mycobacterium ulcerans hypothetical protein 0.0185 0.2603 0.208
Schistosoma mansoni acetolactate synthase 0.0488 0.841 1
Entamoeba histolytica pyruvate:ferredoxin oxidoreductase 0.0083 0.066 0.5
Toxoplasma gondii thioredoxin reductase 0.0049 0 0.5
Mycobacterium tuberculosis Probable dehydrogenase 0.0111 0.1191 0.1191
Plasmodium falciparum acyl-CoA synthetase 0.0327 0.5325 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0111 0.1191 0.1191
Loa Loa (eye worm) thiamine pyrophosphate enzyme 0.0327 0.5336 0.938
Schistosoma mansoni hypothetical protein 0.0172 0.2366 0.052
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0185 0.2603 1
Leishmania major phosphonopyruvate decarboxylase-like protein 0.0185 0.2603 0.4889
Mycobacterium ulcerans acetolactate synthase large subunit IlvB 0.0327 0.5325 0.4994
Mycobacterium ulcerans pyruvate or indole-3-pyruvate decarboxylase Pdc 0.0327 0.5325 0.4994
Mycobacterium tuberculosis Probable oxidoreductase 0.0123 0.1427 0.1427
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0083 0.066 0.5
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0123 0.1427 0.1427
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0111 0.1191 0.1191
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0083 0.066 0.5
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0111 0.1191 0.0197
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0083 0.066 0.5
Schistosoma mansoni acetolactate synthase 0.0488 0.841 1
Mycobacterium tuberculosis Acetolactate synthase (large subunit) IlvB1 (acetohydroxy-acid synthase) 0.0244 0.3746 0.3746
Mycobacterium tuberculosis Probable reductase 0.0111 0.1191 0.1191
Loa Loa (eye worm) ILVBL protein 0.0346 0.5689 1
Mycobacterium ulcerans hypothetical protein 0.0571 1 1
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0185 0.2603 1
Mycobacterium ulcerans acetolactate synthase 0.0327 0.5325 0.4994
Leishmania major putative pyruvate/indole-pyruvate carboxylase, putative 0.0327 0.5325 1
Mycobacterium tuberculosis Probable oxalyl-CoA decarboxylase OxcA 0.0571 1 1
Mycobacterium ulcerans 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase 0.0102 0.1013 0.0378
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0083 0.066 0.5
Echinococcus multilocularis geminin 0.0172 0.2366 1
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0083 0.066 0.5
Echinococcus granulosus geminin 0.0172 0.2366 1
Treponema pallidum pyruvate oxidoreductase 0.0083 0.066 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) Inhibition of de novo lipogenesis in C57B1/6 mouse assessed as 14C-acetic acid incorporation at 30 mg/kg, ip administration 1 hr before substrate addition and measured after 1 hr by scintillation counter ChEMBL. 24900234

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.

External resources for this compound

Bibliographic References

No literature references available for this target.

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