Detailed information for compound 1376469

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 451.487 | Formula: C21H23F2N3O4S
  • H donors: 2 H acceptors: 3 LogP: 2.75 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(C(=O)CSCC(=O)Nc1ccc(cc1)OC)CC(=O)Nc1c(F)cccc1F
  • InChi: 1S/C21H23F2N3O4S/c1-3-26(11-18(27)25-21-16(22)5-4-6-17(21)23)20(29)13-31-12-19(28)24-14-7-9-15(30-2)10-8-14/h4-10H,3,11-13H2,1-2H3,(H,24,28)(H,25,27)
  • InChiKey: QGEKVPLNBRQMDU-UHFFFAOYSA-N  


Substructure search Similarity search

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 polo-like protein kinase 0.0104 0.5351 1
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0179 0.9622 1
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0179 0.9622 1
Trichomonas vaginalis DNA helicase recq1, putative 0.0023 0.0819 0.0654
Trichomonas vaginalis mercuric reductase, putative 0.0018 0.0512 0.0328
Plasmodium vivax thioredoxin reductase, putative 0.0052 0.2427 0.2379
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.5351 0.5466
Trichomonas vaginalis CAMK family protein kinase 0.0051 0.2394 0.2327
Entamoeba histolytica hypothetical protein 0.0039 0.1726 0.2987
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0018 0.0512 0.0638
Trypanosoma cruzi polo-like protein kinase, putative 0.0104 0.5351 1
Leishmania major trypanothione reductase 0.0052 0.2427 0.4343
Plasmodium falciparum 3-oxoacyl-[acyl-carrier-protein] reductase 0.0012 0.0182 0.0146
Schistosoma mansoni tar DNA-binding protein 0.007 0.3423 0.3423
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0179 0.9622 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0551 0.0799
Entamoeba histolytica serine/threonine protein kinase, putative 0.0104 0.5351 1
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0012 0.0182 0.0263
Toxoplasma gondii NADPH-glutathione reductase 0.0018 0.0512 0.049
Loa Loa (eye worm) retinol dehydrogenase 12 0.0012 0.0182 0.0263
Loa Loa (eye worm) thioredoxin reductase 0.0052 0.2427 0.3519
Trichomonas vaginalis DNA helicase recq, putative 0.0023 0.0819 0.0654
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0018 0.0512 0.0638
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.001 0.0042 0.0061
Entamoeba histolytica recQ family helicase, putative 0.0013 0.0202 0.004
Toxoplasma gondii 2,4-dienoyl CoA reductase 2, peroxisomal family protein 0.0012 0.0182 0.0146
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0018 0.0512 0.0638
Schistosoma mansoni transcription factor LCR-F1 0.0039 0.1726 0.1726
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0018 0.0512 0.035
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0018 0.0512 0.0512
Schistosoma mansoni tar DNA-binding protein 0.007 0.3423 0.3423
Brugia malayi RNA binding protein 0.007 0.3423 0.4963
Echinococcus granulosus 3 oxoacyl acyl carrier protein reductase 0.0012 0.0182 0.0182
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0018 0.0512 0.035
Entamoeba histolytica hypothetical protein 0.0039 0.1726 0.2987
Trypanosoma cruzi trypanothione reductase, putative 0.0018 0.0512 0.0638
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.5351 0.5466
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.5351 0.5466
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0018 0.0512 0.035
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0013 0.0202 0.004
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0039 0.1726 0.1726
Schistosoma mansoni 3-oxoacyl-[ACP] reductase 0.0012 0.0182 0.0182
Schistosoma mansoni tar DNA-binding protein 0.007 0.3423 0.3423
Echinococcus granulosus bloom syndrome protein 0.0023 0.0819 0.0819
Schistosoma mansoni DNA helicase recq1 0.001 0.0042 0.0042
Brugia malayi RNA recognition motif domain containing protein 0.007 0.3423 0.4963
Schistosoma mansoni hypothetical protein 0.0186 1 1
Trichomonas vaginalis hypothetical protein 0.0179 0.9622 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0118 0.6182 0.6356
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.007 0.3423 0.4963
Loa Loa (eye worm) RecQ helicase 0.0023 0.0819 0.1187
Brugia malayi hypothetical protein 0.0039 0.1726 0.2503
Loa Loa (eye worm) ATP-dependent DNA helicase 0.001 0.0042 0.0061
Brugia malayi MH2 domain containing protein 0.0131 0.6896 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0132 0.6928 0.7147
Trichomonas vaginalis glutathione reductase, putative 0.0018 0.0512 0.0328
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.0013 0.0202 0.004
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0052 0.2427 0.2379
Toxoplasma gondii 3-ketoacyl-(acyl-carrier-protein) reductase 0.0012 0.0182 0.0146
Loa Loa (eye worm) RNA binding protein 0.007 0.3423 0.4963
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0013 0.0242 0.0351
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0018 0.0512 0.0638
Echinococcus multilocularis tar DNA binding protein 0.007 0.3423 0.3423
Schistosoma mansoni tar DNA-binding protein 0.007 0.3423 0.3423
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0012 0.0182 0.0263
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0118 0.6182 0.6356
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0118 0.6182 0.6356
Loa Loa (eye worm) hypothetical protein 0.001 0.0042 0.0061
Chlamydia trachomatis enoyl-acyl-carrier protein reductase 0.0179 0.9622 1
Toxoplasma gondii thioredoxin reductase 0.0052 0.2427 0.249
Echinococcus multilocularis thioredoxin glutathione reductase 0.0052 0.2427 0.2427
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.5351 0.5466
Brugia malayi Thioredoxin reductase 0.0052 0.2427 0.3519
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.0016 0.039 0.0221
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0132 0.6928 0.7147
Loa Loa (eye worm) hypothetical protein 0.0012 0.0182 0.0263
Entamoeba histolytica hypothetical protein 0.0039 0.1726 0.2987
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0018 0.0512 0.0638
Mycobacterium tuberculosis Probable reductase 0.0118 0.6182 0.6356
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0018 0.0512 0.035
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.5351 0.5466
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0018 0.0512 0.0638
Plasmodium falciparum thioredoxin reductase 0.0018 0.0512 0.049
Schistosoma mansoni serine/threonine protein kinase 0.0104 0.5351 0.5351
Brugia malayi Bloom's syndrome protein homolog 0.0023 0.0819 0.1187
Trypanosoma cruzi trypanothione reductase, putative 0.0052 0.2427 0.4343
Plasmodium vivax glutathione reductase, putative 0.0052 0.2427 0.2379
Loa Loa (eye worm) glutathione reductase 0.0052 0.2427 0.3519
Echinococcus granulosus thioredoxin glutathione reductase 0.0052 0.2427 0.2427
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0018 0.0512 0.0512
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0016 0.038 0.0353
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0018 0.0512 0.0638
Toxoplasma gondii short chain dehydrogenase family protein, putative 0.0012 0.0182 0.0146
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0018 0.0512 0.049
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0018 0.0512 0.0638
Mycobacterium tuberculosis Probable dehydrogenase 0.0118 0.6182 0.6356
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0018 0.0512 0.0638
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0018 0.0512 0.049
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0104 0.5351 0.5351
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0018 0.0512 0.0638
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0104 0.5351 0.5351
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.001 0.0042 0.0061
Loa Loa (eye worm) transcription factor SMAD2 0.0131 0.6896 1
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0104 0.5351 1
Schistosoma mansoni hypothetical protein 0.0186 1 1
Plasmodium falciparum glutathione reductase 0.0018 0.0512 0.049
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0018 0.0512 0.035
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.0013 0.0202 0.004
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0018 0.0512 0.0638
Schistosoma mansoni tar DNA-binding protein 0.007 0.3423 0.3423
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0018 0.0512 0.0638
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0018 0.0512 0.0512
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0018 0.0512 0.0742
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0013 0.0242 0.0351
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0179 0.9622 1
Plasmodium falciparum thioredoxin reductase 0.0052 0.2427 0.249
Echinococcus multilocularis bloom syndrome protein 0.0023 0.0819 0.0819
Echinococcus granulosus tar DNA binding protein 0.007 0.3423 0.3423
Loa Loa (eye worm) TAR-binding protein 0.007 0.3423 0.4963
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0132 0.6928 0.7147
Schistosoma mansoni dihydropteridine reductase 0.0012 0.0182 0.0182
Trichomonas vaginalis CAMK family protein kinase 0.0051 0.2394 0.2327
Schistosoma mansoni DNA helicase recq5 0.001 0.0042 0.0042
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0018 0.0512 0.035
Plasmodium falciparum enoyl-acyl carrier reductase 0.0179 0.9622 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0104 0.5351 1
Echinococcus granulosus ATP dependent DNA helicase Q5 0.001 0.0042 0.0042
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0118 0.6182 0.6356
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0118 0.6182 0.6356
Brugia malayi serine/threonine-protein kinase plk-2 0.0104 0.5351 0.776
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.001 0.0042 0.0042
Echinococcus multilocularis 3 oxoacyl acyl carrier protein reductase 0.0012 0.0182 0.0182
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.001 0.0042 0.0042
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0021 0.0658 0.0643
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0018 0.0512 0.035
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0018 0.0512 0.049
Giardia lamblia Kinase, PLK 0.0104 0.5351 1
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0018 0.0512 0.0638
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0012 0.0182 0.0263
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0018 0.0512 0.035
Giardia lamblia NADH oxidase lateral transfer candidate 0.0018 0.0512 0.0885
Schistosoma mansoni kinase 0.0053 0.2472 0.2472
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0018 0.0512 0.0638
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0039 0.1726 0.1726
Schistosoma mansoni hypothetical protein 0.0039 0.1726 0.1726
Trypanosoma brucei trypanothione reductase 0.0052 0.2427 0.4343
Entamoeba histolytica hypothetical protein 0.0039 0.1726 0.2987
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0179 0.9622 1
Schistosoma mansoni blooms syndrome DNA helicase 0.0018 0.054 0.054
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.5351 0.5466
Echinococcus granulosus ATP dependent DNA helicase Q1 0.001 0.0042 0.0042
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.5351 0.5466
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0179 0.9622 1
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0104 0.5351 0.776
Loa Loa (eye worm) MH2 domain-containing protein 0.0131 0.6896 1
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0018 0.0512 0.0638
Brugia malayi glutathione reductase 0.0052 0.2427 0.3519
Loa Loa (eye worm) oxidoreductase 0.0012 0.0182 0.0263
Echinococcus multilocularis geminin 0.0186 1 1
Treponema pallidum NADH oxidase 0.0018 0.0512 0.5
Plasmodium falciparum glutathione reductase 0.0052 0.2427 0.249
Brugia malayi TAR-binding protein 0.007 0.3423 0.4963
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0018 0.0512 0.035
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0018 0.0512 0.0638
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.001 0.0042 0.00000000025958
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0132 0.6928 0.7147
Onchocerca volvulus Serine\/threonine kinase homolog 0.0104 0.5351 1

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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