Detailed information for compound 140197

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 456.531 | Formula: C25H32N2O6
  • H donors: 2 H acceptors: 3 LogP: 3.84 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)CCc1cccc(c1)Oc1ccc(cc1)CCNC(=O)CNC(=O)OC(C)(C)C
  • InChi: 1S/C25H32N2O6/c1-25(2,3)33-24(30)27-17-22(28)26-15-14-18-8-11-20(12-9-18)32-21-7-5-6-19(16-21)10-13-23(29)31-4/h5-9,11-12,16H,10,13-15,17H2,1-4H3,(H,26,28)(H,27,30)
  • InChiKey: OUGREKQPJJHUSA-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
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0031 0.0404 0.1549
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0031 0.0404 0.1549
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0.0698 1
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0031 0.0404 0.1537
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0031 0.0404 0.5
Trichomonas vaginalis inositol monophosphatase, putative 0.0039 0.0698 1
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0031 0.0404 0.1549
Schistosoma mansoni aldehyde dehydrogenase 0.0064 0.164 0.164
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.164 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0204 0.6921 0.8898
Mycobacterium tuberculosis Probable oxidoreductase 0.0227 0.7779 1
Loa Loa (eye worm) inositol-1 0.0039 0.0698 0.268
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.164 1
Mycobacterium tuberculosis Probable reductase 0.0204 0.6921 0.8898
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0698 0.268
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0031 0.0404 0.0519
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0031 0.0404 0.0404
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0031 0.0404 0.1549
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0064 0.164 0.6246
Schistosoma mansoni inositol monophosphatase 0.0039 0.0698 0.0698
Treponema pallidum NADH oxidase 0.0031 0.0404 0.5
Brugia malayi glutathione reductase 0.0089 0.2605 1
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0031 0.0404 0.1549
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0031 0.0404 0.1549
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0698 0.268
Echinococcus granulosus inositol monophosphatase 1 0.0039 0.0698 0.2659
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.164 1
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0023 0.0094 0.036
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0227 0.7779 1
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0039 0.0698 0.1338
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0031 0.0404 0.1549
Brugia malayi Inositol-1 0.0039 0.0698 0.268
Toxoplasma gondii thioredoxin reductase 0.0089 0.2605 1
Leishmania major trypanothione reductase 0.0089 0.2605 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0031 0.0404 0.1549
Loa Loa (eye worm) thioredoxin reductase 0.0089 0.2605 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0064 0.164 0.2108
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0204 0.6921 0.8898
Plasmodium falciparum thioredoxin reductase 0.0089 0.2605 1
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0031 0.0404 0.1549
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0204 0.6921 0.8814
Loa Loa (eye worm) glutathione reductase 0.0089 0.2605 1
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0031 0.0404 0.1549
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0227 0.7779 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0698 0.268
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0035 0.0545 0.07
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0023 0.0094 0.036
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0698 0.268
Mycobacterium tuberculosis Probable dehydrogenase 0.0204 0.6921 0.8898
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0031 0.0404 0.1549
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0039 0.0698 0.4258
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0031 0.0404 0.1549
Trypanosoma cruzi trypanothione reductase, putative 0.0089 0.2605 1
Plasmodium vivax glutathione reductase, putative 0.0089 0.2605 1
Toxoplasma gondii aldehyde dehydrogenase 0.0064 0.164 0.5614
Giardia lamblia NADH oxidase lateral transfer candidate 0.0031 0.0404 1
Schistosoma mansoni aldehyde dehydrogenase 0.0064 0.164 0.164
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0204 0.6921 0.8898
Plasmodium vivax thioredoxin reductase, putative 0.0089 0.2605 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0064 0.164 0.6294
Echinococcus granulosus thioredoxin glutathione reductase 0.009 0.2625 1
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0039 0.0698 1
Trypanosoma brucei trypanothione reductase 0.0089 0.2605 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0089 0.2605 0.3349
Trichomonas vaginalis glutathione reductase, putative 0.0031 0.0404 0.5781
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0031 0.0404 0.1537
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0031 0.0404 0.1549
Trichomonas vaginalis mercuric reductase, putative 0.0031 0.0404 0.5781
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0031 0.0404 0.2461
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0039 0.0698 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0064 0.164 0.6246
Schistosoma mansoni inositol monophosphatase 0.0039 0.0698 0.0698
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0.0698 1
Plasmodium falciparum glutathione reductase 0.0089 0.2605 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0031 0.0404 0.1549
Brugia malayi Thioredoxin reductase 0.0089 0.2605 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.009 0.2625 1
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0031 0.0404 0.1549
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0031 0.0404 0.2461
Echinococcus multilocularis inositol monophosphatase 1 0.0039 0.0698 0.2659
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0031 0.0404 0.1549
Trypanosoma cruzi trypanothione reductase, putative 0.0031 0.0404 0.1549
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0031 0.0404 0.2461
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0227 0.7779 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0204 0.6921 0.8898
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0031 0.0404 0.1549

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) 0 % Inhibition of Angiotensin I converting enzyme from rabbit lung acetone powder extract; Inactive ChEMBL. No reference

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.
 
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External resources for this compound

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

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