Detailed information for compound 772386

Basic information

Technical information
  • TDR Targets ID: 772386
  • Name: 5-[(6-tert-butyl-3-methoxycarbonyl-4,5,6,7-te trahydro-1-benzothiophen-2-yl)amino]-5-oxopen tanoic acid
  • MW: 381.486 | Formula: C19H27NO5S
  • H donors: 2 H acceptors: 4 LogP: 4.16 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CCC(C2)C(C)(C)C
  • InChi: 1S/C19H27NO5S/c1-19(2,3)11-8-9-12-13(10-11)26-17(16(12)18(24)25-4)20-14(21)6-5-7-15(22)23/h11H,5-10H2,1-4H3,(H,20,21)(H,22,23)
  • InChiKey: DHAOJRGMBAQRMU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-[(6-tert-butyl-3-methoxycarbonyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)amino]-5-oxo-pentanoic acid
  • 5-[(6-tert-butyl-3-methoxycarbonyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)amino]-5-oxopentanoic acid
  • 5-[(6-tert-butyl-3-carbomethoxy-4,5,6,7-tetrahydrobenzothiophen-2-yl)amino]-5-keto-valeric acid
  • 5-[(6-tert-butyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxo-pentanoic acid
  • STK334536
  • Oprea1_469389

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
Echinococcus multilocularis malate dehydrogenase 0.0052 0.1035 0.1708
Trichomonas vaginalis malate dehydrogenase, putative 0.0052 0.1035 0.5829
Mycobacterium tuberculosis Probable reductase 0.0203 0.6858 0.8837
Trichomonas vaginalis malate dehydrogenase, putative 0.0052 0.1035 0.5829
Entamoeba histolytica malate dehydrogenase, putative 0.0134 0.4209 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0052 0.1035 0.5829
Brugia malayi glutathione reductase 0.0089 0.2454 0.4639
Loa Loa (eye worm) hypothetical protein 0.0156 0.505 1
Echinococcus granulosus L lactate dehydrogenase B chain 0.0134 0.4209 0.8262
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0225 0.7733 1
Trypanosoma cruzi trypanothione reductase, putative 0.0089 0.2454 1
Brugia malayi lactate dehydrogenase. 0.0134 0.4209 0.8262
Echinococcus multilocularis lactate dehydrogenase protein 0.0134 0.4209 0.8262
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0203 0.6858 0.8694
Trypanosoma brucei trypanothione reductase 0.0089 0.2454 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0107 0.3154 0.3008
Echinococcus granulosus L lactate dehydrogenase 0.0082 0.219 0.4094
Plasmodium vivax thioredoxin reductase, putative 0.0089 0.2454 0.5615
Leishmania major glycosomal malate dehydrogenase 0.0052 0.1035 0.2067
Brugia malayi Cytochrome P450 family protein 0.0032 0.0272 0.0133
Echinococcus multilocularis cytosolic malate dehydrogenase 0.0052 0.1035 0.1708
Plasmodium falciparum lactate dehydrogenase, putative 0.0052 0.1035 0.2067
Leishmania major malate dehydrogenase, putative 0.0052 0.1035 0.2067
Echinococcus multilocularis L lactate dehydrogenase 0.0082 0.219 0.4094
Echinococcus multilocularis lactate dehydrogenase a 0.0134 0.4209 0.8262
Leishmania major cytosolic malate dehydrogenase 0.0052 0.1035 0.2067
Trichomonas vaginalis malate dehydrogenase, putative 0.0052 0.1035 0.5829
Trichomonas vaginalis glutathione reductase, putative 0.0031 0.0208 0.1172
Echinococcus granulosus thioredoxin glutathione reductase 0.0089 0.2475 0.4681
Loa Loa (eye worm) malate dehydrogenase 0.0052 0.1035 0.1596
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0225 0.7733 1
Trichomonas vaginalis mercuric reductase, putative 0.0031 0.0208 0.1172
Toxoplasma gondii malate dehydrogenase MDH 0.0134 0.4209 1
Plasmodium falciparum L-lactate dehydrogenase 0.0134 0.4209 1
Mycobacterium tuberculosis Probable malate dehydrogenase Mdh 0.0052 0.1035 0.1099
Schistosoma mansoni L-lactate dehydrogenase 0.0052 0.1035 0.0845
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.0052 0.1035 0.3681
Trichomonas vaginalis malate dehydrogenase, putative 0.0052 0.1035 0.5829
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0071 0.1775 1
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0052 0.1035 0.5829
Loa Loa (eye worm) malate dehydrogenase 0.0052 0.1035 0.1596
Echinococcus granulosus lactate dehydrogenase a 0.0134 0.4209 0.8262
Echinococcus multilocularis thioredoxin glutathione reductase 0.0089 0.2475 0.4681
Brugia malayi Muscleblind-like protein 0.0156 0.505 1
Giardia lamblia Malate dehydrogenase 0.0052 0.1035 1
Echinococcus multilocularis malate dehydrogenase 0.0052 0.1035 0.1708
Loa Loa (eye worm) hypothetical protein 0.0156 0.505 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0052 0.1035 0.5829
Leishmania major trypanothione reductase 0.0089 0.2454 0.5615
Echinococcus granulosus malate dehydrogenase 0.0052 0.1035 0.1708
Trichomonas vaginalis malate dehydrogenase, putative 0.0052 0.1035 0.5829
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0203 0.6858 0.8837
Mycobacterium ulcerans malate dehydrogenase 0.0052 0.1035 1
Trypanosoma brucei cytosolic malate dehydrogenase 0.0052 0.1035 0.3681
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0107 0.3154 0.6084
Leishmania major mitochondrial malate dehydrogenase 0.0052 0.1035 0.2067
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0107 0.3154 0.3008
Echinococcus multilocularis muscleblind protein 0.0156 0.505 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0089 0.2454 0.2985
Loa Loa (eye worm) glutathione reductase 0.0089 0.2454 0.4567
Trichomonas vaginalis malate dehydrogenase, putative 0.0052 0.1035 0.5829
Schistosoma mansoni malate dehydrogenase 0.0052 0.1035 0.0845
Schistosoma mansoni malate dehydrogenase 0.0134 0.4209 0.4086
Leishmania major malate dehydrogenase 0.0052 0.1035 0.2067
Trichomonas vaginalis malate dehydrogenase, putative 0.0052 0.1035 0.5829
Plasmodium vivax glutathione reductase, putative 0.0089 0.2454 0.5615
Trichomonas vaginalis malate dehydrogenase, putative 0.0052 0.1035 0.5829
Treponema pallidum NADH oxidase 0.0031 0.0208 0.5
Echinococcus granulosus cytosolic malate dehydrogenase 0.0052 0.1035 0.1708
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0052 0.1035 0.3681
Echinococcus granulosus cytosolic malate dehydrogenase 0.0052 0.1035 0.1708
Echinococcus granulosus muscleblind protein 0.0156 0.505 1
Chlamydia trachomatis malate dehydrogenase 0.0052 0.1035 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.1775 0.3146
Trypanosoma brucei mitochondrial malate dehydrogenase 0.0052 0.1035 0.3681
Plasmodium vivax lactate dehydrogenase 0.0134 0.4209 1
Toxoplasma gondii thioredoxin reductase 0.0089 0.2454 0.5615
Brugia malayi Malate dehydrogenase, cytoplasmic 0.0052 0.1035 0.1708
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0107 0.3154 0.3008
Echinococcus multilocularis lactate dehydrogenase a 0.0134 0.4209 0.8262
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0071 0.1775 0.1601
Echinococcus granulosus lactate dehydrogenase protein 0.0134 0.4209 0.8262
Trypanosoma cruzi malate dehydrogenase, putative 0.0052 0.1035 0.3681
Trichomonas vaginalis malate dehydrogenase, putative 0.0052 0.1035 0.5829
Toxoplasma gondii melibiase subfamily protein 0.0107 0.3154 0.7363
Trypanosoma cruzi mitochondrial malate dehydrogenase, putative 0.0052 0.1035 0.3681
Loa Loa (eye worm) hypothetical protein 0.0134 0.4209 0.8239
Trypanosoma brucei malate dehydrogenase-related 0.0052 0.1035 0.3681
Plasmodium falciparum glutathione reductase 0.0089 0.2454 0.5615
Echinococcus multilocularis muscleblind protein 1 0.0156 0.505 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0203 0.6858 0.8837
Loa Loa (eye worm) thioredoxin reductase 0.0089 0.2454 0.4567
Brugia malayi Probable malate dehydrogenase, mitochondrial precursor 0.0052 0.1035 0.1708
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.0052 0.1035 0.3681
Plasmodium vivax malate dehydrogenase, putative 0.0134 0.4209 1
Leishmania major malate dehydrogenase, putative 0.0134 0.4209 1
Echinococcus multilocularis cytosolic malate dehydrogenase 0.0052 0.1035 0.1708
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0071 0.1775 0.1601
Trichomonas vaginalis malate dehydrogenase, putative 0.0052 0.1035 0.5829
Plasmodium falciparum malate dehydrogenase 0.0134 0.4209 1
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0107 0.3154 0.6084
Mycobacterium tuberculosis Probable dehydrogenase 0.0203 0.6858 0.8837
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0225 0.7733 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0107 0.3154 0.3008
Mycobacterium tuberculosis Probable oxidoreductase 0.0225 0.7733 1
Trypanosoma brucei glycosomal malate dehydrogenase 0.0052 0.1035 0.3681
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0203 0.6858 0.8837
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0052 0.1035 0.5829
Plasmodium falciparum thioredoxin reductase 0.0089 0.2454 0.5615
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0052 0.1035 0.5829
Echinococcus granulosus lactate dehydrogenase a 0.0134 0.4209 0.8262
Schistosoma mansoni malate dehydrogenase 0.0052 0.1035 0.0845
Echinococcus granulosus malate dehydrogenase 0.0052 0.1035 0.1708
Toxoplasma gondii lactate dehydrogenase LDH1 0.0134 0.4209 1
Brugia malayi Melibiase family protein 0.0071 0.1775 0.3237
Toxoplasma gondii lactate dehydrogenase LDH2 0.0134 0.4209 1
Trypanosoma cruzi malate dehydrogenase, putative 0.0052 0.1035 0.3681
Schistosoma mansoni malate dehydrogenase 0.0052 0.1035 0.0845
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0052 0.1035 0.3681
Echinococcus multilocularis L lactate dehydrogenase B chain 0.0134 0.4209 0.8262
Brugia malayi Thioredoxin reductase 0.0089 0.2454 0.4639
Plasmodium vivax lactate/malate dehydrogenase, putative 0.0052 0.1035 0.2067
Schistosoma mansoni L-lactate dehydrogenase 0.0134 0.4209 0.4086
Echinococcus multilocularis lactate dehydrogenase a 0.0134 0.4209 0.8262
Wolbachia endosymbiont of Brugia malayi malate dehydrogenase 0.0134 0.4209 1
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0107 0.3154 0.6084
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0203 0.6858 0.8837
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0052 0.1035 0.5829

Activities

No activities found for this compound.

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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