Detailed information for compound 1003366

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 768.795 | Formula: C37H36N8O9S
  • H donors: 3 H acceptors: 9 LogP: 3.99 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC[C@@H]([C@H]1NC(=O)c2nc(oc2c2ccccc2)c2coc(n2)c2csc(n2)c2nc(c3nc(C(NC(=O)[C@H](NC1=O)C(C)C)COC(=O)C)oc3)oc2)C
  • InChi: 1S/C37H36N8O9S/c1-6-18(4)27-31(48)43-26(17(2)3)30(47)38-21(12-50-19(5)46)33-39-22(13-51-33)34-41-24(15-53-34)37-42-25(16-55-37)35-40-23(14-52-35)36-45-28(32(49)44-27)29(54-36)20-10-8-7-9-11-20/h7-11,13-18,21,26-27H,6,12H2,1-5H3,(H,38,47)(H,43,48)(H,44,49)/t18-,21?,26+,27+/m0/s1
  • InChiKey: PZHQDHGFFNRWLC-WBCARXCCSA-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) pigment dispersing factor receptor c 0.0053 0.1313 0.4114
Brugia malayi glutathione reductase 0.0091 0.2693 1
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0023 0.0211 0.0783
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0031 0.0517 0.0716
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0031 0.0517 0.0716
Treponema pallidum NADH oxidase 0.0031 0.0517 0.5
Plasmodium falciparum glutathione reductase 0.0031 0.0517 0.0716
Trichomonas vaginalis glutathione reductase, putative 0.0031 0.0517 0.5
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.023 0.7805 1
Plasmodium falciparum thioredoxin reductase 0.0031 0.0517 0.0716
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0031 0.0517 0.5
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0207 0.6957 0.8837
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0031 0.0517 0.0716
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0031 0.0517 0.5
Loa Loa (eye worm) thioredoxin reductase 0.0091 0.2693 1
Giardia lamblia NADH oxidase lateral transfer candidate 0.0031 0.0517 0.5
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0023 0.0211 0.0783
Brugia malayi Thioredoxin reductase 0.0091 0.2693 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0031 0.0517 0.0716
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0031 0.0517 0.0716
Plasmodium falciparum glutathione reductase 0.0091 0.2693 1
Trypanosoma cruzi trypanothione reductase, putative 0.0031 0.0517 0.0716
Trypanosoma brucei trypanothione reductase 0.0091 0.2693 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0091 0.2712 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0031 0.0517 0.5
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0207 0.6957 0.8837
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0031 0.0517 0.0716
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0031 0.0517 0.0716
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0031 0.0517 0.0716
Plasmodium vivax thioredoxin reductase, putative 0.0091 0.2693 1
Loa Loa (eye worm) glutathione reductase 0.0091 0.2693 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.023 0.7805 1
Plasmodium falciparum thioredoxin reductase 0.0091 0.2693 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0091 0.2693 0.2985
Echinococcus granulosus thioredoxin glutathione reductase 0.0091 0.2712 1
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0031 0.0517 0.0716
Toxoplasma gondii NADPH-glutathione reductase 0.0031 0.0517 0.0716
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0031 0.0517 0.0716
Toxoplasma gondii thioredoxin reductase 0.0091 0.2693 1
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0031 0.0517 0.0716
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0031 0.0517 0.0716
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0207 0.6957 0.8837
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0031 0.0517 0.5
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0031 0.0517 0.0716
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0031 0.0517 0.0716
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0207 0.6957 0.8837
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.1313 0.4878
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0031 0.0517 0.0716
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0031 0.0517 0.0716
Schistosoma mansoni hypothetical protein 0.0036 0.0696 0.0189
Leishmania major trypanothione reductase 0.0091 0.2693 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0696 0.1481
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0031 0.0517 0.1921
Mycobacterium tuberculosis Probable dehydrogenase 0.0207 0.6957 0.8837
Plasmodium vivax glutathione reductase, putative 0.0091 0.2693 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0031 0.0517 0.5
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0031 0.0517 0.0716
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0031 0.0517 0.0716
Brugia malayi hypothetical protein 0.0027 0.0349 0.1298
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.1313 0.4878
Trichomonas vaginalis mercuric reductase, putative 0.0031 0.0517 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.023 0.7805 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.1313 0.4114
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.023 0.7805 1
Trypanosoma cruzi trypanothione reductase, putative 0.0091 0.2693 1
Mycobacterium tuberculosis Probable reductase 0.0207 0.6957 0.8837
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0031 0.0517 0.0716
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0031 0.0517 0.0716
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0696 0.2586
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0031 0.0517 0.5
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0031 0.0517 0.0716

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) = 4.03 uM Cytotoxicity against human MDA-MB-231 cells ATCC HTB26 after 72 hrs by sulforhodamine B assay ChEMBL. 18763756
GI50 (functional) = 4.68 uM Cytotoxicity against human A549 cells ATCC CCL185 after 72 hrs by sulforhodamine B assay ChEMBL. 18763756
GI50 (functional) = 4.94 uM Cytotoxicity against human HT29 cells ATCC HTB38 after 72 hrs by sulforhodamine B assay ChEMBL. 18763756

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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