Detailed information for compound 575945

Basic information

Technical information
  • TDR Targets ID: 575945
  • Name: 4-(isopropylamino)-1,5-dimethyl-2-phenyl-4H-p yrazol-1-ium-3-one; (2R)-2,3,4-trihydroxy-4-o xo-butanoate
  • MW: 395.407 | Formula: C18H25N3O7
  • H donors: 4 H acceptors: 7 LogP: -1.83 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-]C(=O)[C@@H](C(C(=O)O)O)O.CC(NC1C(=O)N([N+](=C1C)C)c1ccccc1)C
  • InChi: 1S/C14H20N3O.C4H6O6/c1-10(2)15-13-11(3)16(4)17(14(13)18)12-8-6-5-7-9-12;5-1(3(7)8)2(6)4(9)10/h5-10,13,15H,1-4H3;1-2,5-6H,(H,7,8)(H,9,10)/q+1;/p-1/t;1-,2?/m.1/s1
  • InChiKey: WOEURBURAAWUMC-VPDQHXPOSA-M  


Substructure search Similarity search

Network

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Synonyms

  • 4-(isopropylamino)-1,5-dimethyl-2-phenyl-4H-pyrazol-1-ium-3-one; (2R)-2,3,4-trihydroxy-4-oxobutanoate
  • 1,5-dimethyl-2-phenyl-4-(propan-2-ylamino)-4H-pyrazol-1-ium-3-one; (2R)-2,3,4-trihydroxy-4-oxo-butanoate
  • 4-(isopropylamino)-1,5-dimethyl-2-phenyl-2-pyrazolin-1-ium-3-one; (2R)-2,3,4-trihydroxy-4-keto-butyrate
  • 1,5-dimethyl-2-phenyl-4-(propan-2-ylamino)-4H-pyrazol-1-ium-3-one; (2R)-2,3,4-trihydroxy-4-oxobutanoate
  • glycylalaninatocopper
  • 4-(isopropylamino)-1,5-dimethyl-2-phenyl-4H-pyrazol-1-ium-3-one; (2R)-2,3,4-trihydroxy-4-keto-butyrate
  • 64906-00-9
  • 1,2-Dihydro-4-(isopropylamino)-1,5-dimethyl-3-oxo-2-phenyl-3H-pyrazolium hydrogen (R-(R*,R*))-tartrate
  • EINECS 265-269-0

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 endonuclease exonuclease phosphatase 0.0222 0.4351 0.4351
Trypanosoma cruzi trypanothione reductase, putative 0.0157 0.2947 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0022 0.0016 0.0016
Toxoplasma gondii thioredoxin reductase 0.0157 0.2947 1
Brugia malayi mbt repeat family protein 0.0055 0.074 0.074
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0536 0.0536
Plasmodium vivax thioredoxin reductase, putative 0.0157 0.2947 1
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0222 0.4351 0.4351
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0536 0.0536
Echinococcus granulosus muscleblind protein 0.0483 1 1
Brugia malayi Cytochrome P450 family protein 0.0025 0.0095 0.0095
Echinococcus granulosus polycomb protein SCMH1 0.0055 0.074 0.074
Treponema pallidum exodeoxyribonuclease (exoA) 0.0022 0.0016 0.0024
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0536 0.0536
Trichomonas vaginalis ap endonuclease, putative 0.0022 0.0016 0.0024
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0122 0.2179 0.6333
Schistosoma mansoni sex comb on midleg homolog 0.0055 0.074 0.1071
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0157 0.2947 0.8566
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0536 0.0777
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0158 0.2962 0.8611
Echinococcus multilocularis polycomb protein SCMH1 0.0055 0.074 0.074
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0079 0.1261 0.428
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0079 0.1261 0.428
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0079 0.1261 0.428
Plasmodium falciparum glutathione reductase 0.0079 0.1261 0.428
Trypanosoma cruzi trypanothione reductase, putative 0.0079 0.1261 0.428
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0022 0.0016 0.0124
Trichomonas vaginalis ap endonuclease, putative 0.0022 0.0016 0.0024
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0022 0.0016 0.0016
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0536 0.0536
Schistosoma mansoni sex comb on midleg homolog 0.0055 0.074 0.1071
Schistosoma mansoni ap endonuclease 0.0022 0.0016 0.0023
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0536 0.0777
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0022 0.0016 0.0053
Plasmodium falciparum glutathione reductase 0.0157 0.2947 1
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0079 0.1261 0.428
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0079 0.1261 0.428
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0079 0.1261 0.4258
Trichomonas vaginalis glutathione reductase, putative 0.0079 0.1261 0.1928
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0022 0.0016 0.0053
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0079 0.1261 0.428
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0055 0.074 0.1071
Brugia malayi glutathione reductase 0.0157 0.2947 0.2947
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0323 0.6541 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0022 0.0016 0.0016
Leishmania major trypanothione reductase 0.0157 0.2947 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0157 0.2947 0.2947
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0323 0.6541 1
Echinococcus multilocularis muscleblind protein 1 0.0483 1 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0022 0.0016 0.0046
Loa Loa (eye worm) hypothetical protein 0.0483 1 1
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0079 0.1261 0.1261
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0079 0.1261 0.428
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0079 0.1261 0.1261
Echinococcus granulosus histone acetyltransferase MYST2 0.0063 0.0905 0.0905
Onchocerca volvulus 0.0055 0.074 1
Giardia lamblia Fructose-bisphosphate aldolase 0.0323 0.6541 1
Plasmodium vivax glutathione reductase, putative 0.0157 0.2947 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0079 0.1261 0.4258
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0079 0.1261 0.428
Brugia malayi exodeoxyribonuclease III family protein 0.0022 0.0016 0.0016
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0079 0.1261 1
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0079 0.1261 0.428
Schistosoma mansoni hypothetical protein 0.034 0.6908 1
Treponema pallidum fructose-bisphosphate aldolase 0.0323 0.6541 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0323 0.6541 1
Brugia malayi Thioredoxin reductase 0.0157 0.2947 0.2947
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0079 0.1261 0.428
Echinococcus granulosus SAM and MBT domain containing protein 0.0055 0.074 0.074
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0158 0.2962 1
Mycobacterium tuberculosis Probable oxidoreductase 0.018 0.344 1
Plasmodium falciparum thioredoxin reductase 0.0157 0.2947 1
Echinococcus multilocularis SAM and MBT domain containing protein 0.0055 0.074 0.074
Loa Loa (eye worm) hypothetical protein 0.0063 0.0905 0.0905
Loa Loa (eye worm) MBCTL1 0.0063 0.0905 0.0905
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0079 0.1261 0.428
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0079 0.1261 0.1826
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0536 0.0536
Loa Loa (eye worm) mbt repeat family protein 0.0055 0.074 0.074
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0079 0.1261 0.428
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0022 0.0016 0.0053
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0022 0.0016 0.0024
Loa Loa (eye worm) hypothetical protein 0.0055 0.074 0.074
Loa Loa (eye worm) cytochrome P450 family protein 0.0025 0.0095 0.0095
Trichomonas vaginalis mercuric reductase, putative 0.0079 0.1261 0.1928
Giardia lamblia NADH oxidase lateral transfer candidate 0.0079 0.1261 0.1928
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0079 0.1261 0.3667
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0055 0.074 1
Trypanosoma brucei trypanothione reductase 0.0157 0.2947 1
Echinococcus multilocularis histone acetyltransferase MYST2 0.0063 0.0905 0.0905
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0079 0.1261 0.428
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0022 0.0016 0.0053
Loa Loa (eye worm) glutathione reductase 0.0157 0.2947 0.2947
Schistosoma mansoni ap endonuclease 0.0022 0.0016 0.0023
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0079 0.1261 0.428
Mycobacterium tuberculosis Probable dehydrogenase 0.0122 0.2179 0.6333
Echinococcus multilocularis muscleblind protein 0.0483 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0323 0.6541 1
Toxoplasma gondii NADPH-glutathione reductase 0.0079 0.1261 0.428
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0122 0.2179 0.6333
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0063 0.0905 0.0905
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0079 0.1261 0.428
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0122 0.2179 0.6333
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0079 0.1261 0.428
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0079 0.1261 1
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0058 0.0806 0.0806
Toxoplasma gondii exonuclease III APE 0.0022 0.0016 0.0053
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0079 0.1261 0.1261
Echinococcus granulosus thioredoxin glutathione reductase 0.0157 0.2947 0.2947
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0022 0.0016 0.0053
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0323 0.6541 1
Schistosoma mansoni myelin transcription factor 1 myt1 0.0063 0.0905 0.1311
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0122 0.2179 0.6333
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0536 0.0536
Treponema pallidum NADH oxidase 0.0079 0.1261 0.1928
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.018 0.344 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0158 0.2962 0.8611
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0323 0.6541 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0079 0.1261 0.428
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0079 0.1261 0.428
Plasmodium falciparum thioredoxin reductase 0.0079 0.1261 0.428
Loa Loa (eye worm) thioredoxin reductase 0.0157 0.2947 0.2947
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0022 0.0016 0.0053
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0323 0.6541 1
Brugia malayi mbt repeat family protein 0.0055 0.074 0.074
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0079 0.1261 0.428
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0536 0.0777
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.018 0.344 1
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0063 0.0905 0.0905
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0122 0.2179 0.6333
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0079 0.1261 1
Loa Loa (eye worm) hypothetical protein 0.0483 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0323 0.6541 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.018 0.344 1
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0079 0.1261 0.4258
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0079 0.1261 0.428
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0063 0.0905 0.0905
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0323 0.6541 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0022 0.0016 0.0024
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0323 0.6541 1
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0058 0.0806 0.0806
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0022 0.0016 0.0053
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0079 0.1261 0.428
Mycobacterium tuberculosis Probable reductase 0.0122 0.2179 0.6333

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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