Detailed information for compound 311368

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 317.293 | Formula: C16H15NO6
  • H donors: 2 H acceptors: 4 LogP: 0.38 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1cccc(c1)NC(=O)C1[C@H]2C=C[C@@H](C1C(=O)O)O2
  • InChi: 1S/C16H15NO6/c1-22-16(21)8-3-2-4-9(7-8)17-14(18)12-10-5-6-11(23-10)13(12)15(19)20/h2-7,10-13H,1H3,(H,17,18)(H,19,20)/t10-,11+,12?,13?/m1/s1
  • InChiKey: VVTPMAWXBQQILM-IALDZJHCSA-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
Loa Loa (eye worm) hypothetical protein 0.0039 0.2028 0.2917
Schistosoma mansoni cd36 antigen 0.0039 0.2028 0.2028
Echinococcus granulosus CD36 class B scavenger receptor 0.0104 0.6392 0.6392
Loa Loa (eye worm) carboxylesterase 0.0013 0.0229 0.0329
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0011 0.0133 0.0194
Brugia malayi Thioredoxin reductase 0.0044 0.2343 0.3414
Echinococcus multilocularis acetylcholinesterase 0.0074 0.4408 0.4408
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.01 0.614 0.8868
Brugia malayi hypothetical protein 0.0023 0.0959 0.1397
Entamoeba histolytica hypothetical protein 0.0033 0.1634 0.2836
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0015 0.0406 0.0436
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0033 0.1634 0.1634
Echinococcus multilocularis CD36 class B scavenger receptor 0.0104 0.6392 0.6392
Loa Loa (eye worm) hypothetical protein 0.0104 0.6392 0.9194
Loa Loa (eye worm) glutathione reductase 0.0044 0.2343 0.3369
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0087 0.53 0.53
Loa Loa (eye worm) hypothetical protein 0.0013 0.0229 0.0329
Loa Loa (eye worm) hypothetical protein 0.0013 0.0229 0.0329
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0015 0.0406 0.0436
Loa Loa (eye worm) hypothetical protein 0.0013 0.0229 0.0329
Trypanosoma cruzi PAB1-binding protein , putative 0.0023 0.0959 0.1517
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0015 0.0406 0.0266
Loa Loa (eye worm) hypothetical protein 0.0013 0.0229 0.0329
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0015 0.0406 1
Trypanosoma brucei PAB1-binding protein , putative 0.0023 0.0959 0.1517
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0015 0.0406 0.1733
Trichomonas vaginalis CAMK family protein kinase 0.0087 0.53 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0015 0.0406 0.0436
Echinococcus granulosus CD36 class B scavenger receptor 0.0104 0.6392 0.6392
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0013 0.0229 0.0229
Brugia malayi glutathione reductase 0.0044 0.2343 0.3414
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0015 0.0406 0.0436
Loa Loa (eye worm) thioredoxin reductase 0.0044 0.2343 0.3369
Trichomonas vaginalis CAMK family protein kinase 0.0087 0.53 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0013 0.0229 0.0229
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.001 0.0087 0.0087
Trichomonas vaginalis DNA helicase recq, putative 0.0022 0.0884 0.137
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0015 0.0406 0.005
Schistosoma mansoni blooms syndrome DNA helicase 0.0018 0.0567 0.0567
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0015 0.0406 0.0436
Loa Loa (eye worm) MH2 domain-containing protein 0.011 0.6862 0.9869
Plasmodium falciparum ataxin-2 like protein, putative 0.0023 0.0959 0.4093
Echinococcus multilocularis CD36 class B scavenger receptor 0.0104 0.6392 0.6392
Trichomonas vaginalis glutathione reductase, putative 0.0015 0.0406 0.0436
Echinococcus multilocularis para nitrobenzyl esterase 0.0013 0.0229 0.0229
Brugia malayi Carboxylesterase family protein 0.0013 0.0229 0.0333
Schistosoma mansoni serine/threonine protein kinase 0.0087 0.53 0.53
Entamoeba histolytica hypothetical protein 0.0033 0.1634 0.2836
Trichomonas vaginalis spcc417.12 protein, putative 0.0013 0.0229 0.009
Plasmodium falciparum glutathione reductase 0.0044 0.2343 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0023 0.0959 0.1517
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0015 0.0384 0.164
Toxoplasma gondii LsmAD domain-containing protein 0.0023 0.0959 0.4093
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.01 0.614 0.8868
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0015 0.0406 0.0436
Trypanosoma cruzi trypanothione reductase, putative 0.0044 0.2343 0.4221
Trypanosoma cruzi polo-like protein kinase, putative 0.0087 0.53 1
Schistosoma mansoni kinase 0.0044 0.2388 0.2388
Onchocerca volvulus Serine\/threonine kinase homolog 0.0087 0.53 0.8227
Schistosoma mansoni hypothetical protein 0.001 0.0087 0.0087
Schistosoma mansoni transcription factor LCR-F1 0.0033 0.1634 0.1634
Mycobacterium tuberculosis Probable oxidoreductase 0.0111 0.6894 1
Loa Loa (eye worm) hypothetical protein 0.0104 0.6392 0.9194
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0033 0.1634 0.1634
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0013 0.0229 0.0229
Trypanosoma cruzi polo-like protein kinase, putative 0.0087 0.53 1
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0015 0.0406 0.0436
Loa Loa (eye worm) hypothetical protein 0.0039 0.2028 0.2917
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0013 0.0229 0.0229
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0015 0.0406 0.0436
Plasmodium falciparum thioredoxin reductase 0.0044 0.2343 1
Leishmania major hypothetical protein, conserved 0.0023 0.0959 0.1517
Trichomonas vaginalis CAMK family protein kinase 0.0087 0.53 1
Plasmodium vivax glutathione reductase, putative 0.0044 0.2343 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.0229 0.0329
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0015 0.0406 0.0436
Brugia malayi hypothetical protein 0.0015 0.0399 0.0581
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0015 0.0406 0.1733
Echinococcus granulosus thioredoxin glutathione reductase 0.0044 0.2343 0.2343
Leishmania major trypanothione reductase 0.0044 0.2343 0.4221
Toxoplasma gondii NADPH-glutathione reductase 0.0015 0.0406 0.1733
Brugia malayi hypothetical protein 0.0013 0.0229 0.0333
Loa Loa (eye worm) hypothetical protein 0.0023 0.0959 0.1379
Brugia malayi hypothetical protein 0.0039 0.2028 0.2955
Mycobacterium tuberculosis Probable reductase 0.01 0.614 0.8868
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0013 0.0229 0.0229
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0015 0.0406 0.0406
Trichomonas vaginalis CAMK family protein kinase 0.0087 0.53 1
Loa Loa (eye worm) RecQ helicase 0.0022 0.0884 0.1271
Schistosoma mansoni CD36-like class B scavenger receptor 0.0104 0.6392 0.6392
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0015 0.0406 0.5
Echinococcus multilocularis neuroligin 0.0013 0.0229 0.0229
Loa Loa (eye worm) hypothetical protein 0.0104 0.6392 0.9194
Brugia malayi Carboxylesterase family protein 0.0013 0.0229 0.0333
Plasmodium vivax ataxin-2 like protein, putative 0.0023 0.0959 0.289
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0087 0.53 0.53
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0015 0.0406 0.0436
Plasmodium vivax thioredoxin reductase, putative 0.0044 0.2343 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.0013 0.0229 0.0229
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0015 0.0406 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0023 0.0959 0.4093
Mycobacterium tuberculosis Probable dehydrogenase 0.01 0.614 0.8868
Trichomonas vaginalis mercuric reductase, putative 0.0015 0.0406 0.0436
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0015 0.0406 0.0406
Trypanosoma brucei trypanothione reductase 0.0044 0.2343 0.4221
Loa Loa (eye worm) acetylcholinesterase 1 0.0074 0.4408 0.634
Trypanosoma cruzi trypanothione reductase, putative 0.0015 0.0406 0.0436
Trichomonas vaginalis CAMK family protein kinase 0.0087 0.53 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0044 0.2343 0.2343
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0011 0.0133 0.0194
Brugia malayi Carboxylesterase family protein 0.0013 0.0229 0.0333
Entamoeba histolytica hypothetical protein 0.0033 0.1634 0.2836
Brugia malayi Bloom's syndrome protein homolog 0.0022 0.0884 0.1288
Toxoplasma gondii thioredoxin reductase 0.0044 0.2343 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0013 0.0229 0.009
Schistosoma mansoni CD36-like class B scavenger receptor 0.0104 0.6392 0.6392
Trichomonas vaginalis DNA helicase recq1, putative 0.0022 0.0884 0.137
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0015 0.0406 0.0436
Echinococcus multilocularis geminin 0.0157 1 1
Loa Loa (eye worm) hypothetical protein 0.0074 0.4408 0.634
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0087 0.53 0.7622
Echinococcus granulosus CD36 class B scavenger receptor 0.0104 0.6392 0.6392
Echinococcus multilocularis CD36 class B scavenger receptor 0.0104 0.6392 0.6392
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0015 0.0406 0.0436
Brugia malayi serine/threonine-protein kinase plk-2 0.0087 0.53 0.7723
Echinococcus multilocularis carboxylesterase 5A 0.0074 0.4408 0.4408
Echinococcus multilocularis acetylcholinesterase 0.0074 0.4408 0.4408
Giardia lamblia Kinase, PLK 0.0087 0.53 1
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0013 0.0229 0.0229
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0015 0.0406 0.0436
Echinococcus multilocularis CD36 class B scavenger receptor 0.0104 0.6392 0.6392
Entamoeba histolytica serine/threonine protein kinase, putative 0.0087 0.53 1
Echinococcus granulosus carboxylesterase 5A 0.0074 0.4408 0.4408
Echinococcus multilocularis lysosome membrane protein 2 0.0104 0.6392 0.6392
Brugia malayi Carboxylesterase family protein 0.0074 0.4408 0.6425
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0015 0.0406 0.5
Loa Loa (eye worm) hypothetical protein 0.0074 0.4408 0.634
Echinococcus granulosus acetylcholinesterase 0.0074 0.4408 0.4408
Brugia malayi Carboxylesterase family protein 0.0074 0.4408 0.6425
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0111 0.6894 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0015 0.0406 0.5
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0015 0.0406 0.0406
Loa Loa (eye worm) carboxylesterase 0.0013 0.0229 0.0329
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0015 0.0406 0.1733
Plasmodium falciparum thioredoxin reductase 0.0015 0.0406 0.1733
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.001 0.0087 0.0087
Schistosoma mansoni gliotactin 0.0013 0.0229 0.0229
Echinococcus granulosus para nitrobenzyl esterase 0.0013 0.0229 0.0229
Echinococcus granulosus bloom syndrome protein 0.0022 0.0884 0.0884
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0015 0.0406 1
Echinococcus granulosus CD36 class B scavenger receptor 0.0104 0.6392 0.6392
Loa Loa (eye worm) hypothetical protein 0.0013 0.0229 0.0329
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0087 0.53 1
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0015 0.0406 0.005
Plasmodium falciparum glutathione reductase 0.0015 0.0406 0.1733
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0009 0.00000000028288 0.0000000012075
Brugia malayi Carboxylesterase family protein 0.0013 0.0229 0.0333
Entamoeba histolytica hypothetical protein 0.0033 0.1634 0.2836
Brugia malayi MH2 domain containing protein 0.011 0.6862 1
Echinococcus granulosus lysosome membrane protein 2 0.0104 0.6392 0.6392
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0015 0.0406 0.0592
Brugia malayi CD36 family protein 0.0104 0.6392 0.9316
Echinococcus granulosus BC026374 protein S09 family 0.0013 0.0229 0.0229
Loa Loa (eye worm) hypothetical protein 0.0039 0.2028 0.2917
Giardia lamblia NADH oxidase lateral transfer candidate 0.0015 0.0406 0.0766
Echinococcus multilocularis CD36 class B scavenger receptor 0.0104 0.6392 0.6392
Trypanosoma brucei polo-like protein kinase 0.0087 0.53 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0044 0.2343 0.3172
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0015 0.0406 0.0436
Schistosoma mansoni acetylcholinesterase 0.0013 0.0229 0.0229
Echinococcus granulosus CD36 class B scavenger receptor 0.0104 0.6392 0.6392
Trichomonas vaginalis CAMK family protein kinase 0.0043 0.231 0.4157
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0074 0.4408 0.4408
Treponema pallidum NADH oxidase 0.0015 0.0406 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0087 0.53 1
Schistosoma mansoni hypothetical protein 0.0157 1 1
Onchocerca volvulus Lysosome membrane protein 2 homolog 0.0104 0.6392 1
Brugia malayi hypothetical protein 0.0039 0.2028 0.2955
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.01 0.614 0.8868
Trichomonas vaginalis CAMK family protein kinase 0.0043 0.231 0.4157
Mycobacterium tuberculosis Putative ferredoxin reductase 0.01 0.614 0.8868
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0111 0.6894 1
Trichomonas vaginalis CAMK family protein kinase 0.0087 0.53 1
Schistosoma mansoni hypothetical protein 0.0033 0.1634 0.1634
Loa Loa (eye worm) carboxylesterase 0.0074 0.4408 0.634
Loa Loa (eye worm) hypothetical protein 0.0013 0.0229 0.0329
Brugia malayi hypothetical protein 0.0033 0.1634 0.2381
Loa Loa (eye worm) transcription factor SMAD2 0.011 0.6862 0.9869
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0015 0.0406 0.0436
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.002 0.0701 0.2991
Echinococcus granulosus neuroligin 0.0013 0.0229 0.0229
Schistosoma mansoni scavenger receptor class B type-2 (sr-B2) 0.0104 0.6392 0.6392
Echinococcus multilocularis BC026374 protein (S09 family) 0.0013 0.0229 0.0229
Echinococcus granulosus acetylcholinesterase 0.0074 0.4408 0.4408
Loa Loa (eye worm) hypothetical protein 0.0112 0.6953 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0111 0.6894 1
Schistosoma mansoni hypothetical protein 0.0157 1 1
Echinococcus multilocularis bloom syndrome protein 0.0022 0.0884 0.0884
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0015 0.0406 0.0436

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) = 97 uM 50% growth inhibition of A2780 (Human ovarian carcinoma) cell line compared with untreated control cells ChEMBL. 15050639
GI50 (functional) = 97 uM 50% growth inhibition of A2780 (Human ovarian carcinoma) cell line compared with untreated control cells ChEMBL. 15050639
GI50 (functional) > 100 uM 50% growth inhibition of G401 (human kidney carcinoma) cell line compared with untreated control cells ChEMBL. 15050639
GI50 (functional) > 100 uM 50% growth inhibition of HT-29 (human colorectal carcinoma) cell line compared with untreated control cells ChEMBL. 15050639
GI50 (functional) > 100 uM 50% growth inhibition of H460 (human lung carcinoma) cell line compared with untreated control cells ChEMBL. 15050639
GI50 (functional) > 100 uM 50% growth inhibition of L1210 (murine leukemia) cell line compared with untreated control cells ChEMBL. 15050639
GI50 (functional) > 100 uM 50% growth inhibition of G401 (human kidney carcinoma) cell line compared with untreated control cells ChEMBL. 15050639
GI50 (functional) > 100 uM 50% growth inhibition of HT-29 (human colorectal carcinoma) cell line compared with untreated control cells ChEMBL. 15050639
GI50 (functional) > 100 uM 50% growth inhibition of H460 (human lung carcinoma) cell line compared with untreated control cells ChEMBL. 15050639
GI50 (functional) > 100 uM 50% growth inhibition of L1210 (murine leukemia) cell line compared with untreated control cells ChEMBL. 15050639
IC50 (binding) = 12 uM Inhibitory activity against protein phosphatase 2A from human red blood cells ChEMBL. 15050639
IC50 (binding) = 60 uM Inhibitory activity against protein phosphatase-1 from rabbit skeletal muscle ChEMBL. 15050639
IC50 (binding) = 60 uM Inhibitory activity against protein phosphatase-1 from rabbit skeletal muscle ChEMBL. 15050639

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

1 literature reference was collected for this gene.

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