Detailed information for compound 1522091

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 567.599 | Formula: C20H25N9O7S2
  • H donors: 4 H acceptors: 9 LogP: 3.39 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: [O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O.N=C(NCCCc1nc[nH]c1)SCCSCc1nc[nH]c1C
  • InChi: 1S/C14H22N6S2.C6H3N3O7/c1-11-13(20-10-18-11)8-21-5-6-22-14(15)17-4-2-3-12-7-16-9-19-12;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h7,9-10H,2-6,8H2,1H3,(H2,15,17)(H,16,19)(H,18,20);1-2,10H
  • InChiKey: YSKJUOIPBWSUIW-UHFFFAOYSA-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
Onchocerca volvulus 0.0146 0.1196 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0123 0.0912 0.7623
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.011 0.0761 0.6359
Trichomonas vaginalis spcc417.12 protein, putative 0.0146 0.1196 0.5
Trypanosoma cruzi trypanothione reductase, putative 0.0048 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0146 0.1196 0.1196
Onchocerca volvulus 0.0146 0.1196 0.5
Echinococcus granulosus para nitrobenzyl esterase 0.0146 0.1196 0.1196
Loa Loa (eye worm) hypothetical protein 0.0146 0.1196 0.1196
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0863 1 1
Brugia malayi Carboxylesterase family protein 0.0146 0.1196 0.1196
Trypanosoma brucei trypanothione reductase 0.0048 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0146 0.1196 0.1196
Echinococcus multilocularis neuroligin 0.0146 0.1196 0.1196
Brugia malayi Carboxylesterase family protein 0.0146 0.1196 0.1196
Loa Loa (eye worm) carboxylesterase 0.0863 1 1
Plasmodium falciparum glutathione reductase 0.0048 0 0.5
Brugia malayi hypothetical protein 0.0146 0.1196 0.1196
Leishmania major trypanothione reductase 0.0048 0 0.5
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0123 0.0912 0.7623
Echinococcus multilocularis acetylcholinesterase 0.0863 1 1
Loa Loa (eye worm) carboxylesterase 0.0146 0.1196 0.1196
Mycobacterium tuberculosis Carboxylesterase LipT 0.0146 0.1196 1
Echinococcus multilocularis BC026374 protein (S09 family) 0.0146 0.1196 0.1196
Loa Loa (eye worm) hypothetical protein 0.0863 1 1
Onchocerca volvulus 0.0146 0.1196 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0863 1 1
Echinococcus granulosus acetylcholinesterase 0.0863 1 1
Loa Loa (eye worm) hypothetical protein 0.0146 0.1196 0.1196
Echinococcus granulosus carboxylesterase 5A 0.0863 1 1
Echinococcus granulosus BC026374 protein S09 family 0.0146 0.1196 0.1196
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0146 0.1196 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0123 0.0912 0.7623
Loa Loa (eye worm) hypothetical protein 0.0146 0.1196 0.1196
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0123 0.0912 1
Echinococcus granulosus acetylcholinesterase 0.0863 1 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0146 0.1196 0.5
Mycobacterium tuberculosis Probable reductase 0.011 0.0761 0.6359
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0146 0.1196 0.1196
Echinococcus multilocularis acetylcholinesterase 0.0863 1 1
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0146 0.1196 0.1196
Loa Loa (eye worm) carboxylesterase 0.0146 0.1196 0.1196
Echinococcus multilocularis para nitrobenzyl esterase 0.0146 0.1196 0.1196
Plasmodium vivax thioredoxin reductase, putative 0.0048 0 0.5
Echinococcus granulosus neuroligin 0.0146 0.1196 0.1196
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0146 0.1196 1
Brugia malayi Carboxylesterase family protein 0.0146 0.1196 0.1196
Mycobacterium tuberculosis Probable dehydrogenase 0.011 0.0761 0.6359
Brugia malayi Carboxylesterase family protein 0.0146 0.1196 0.1196
Mycobacterium tuberculosis Putative ferredoxin reductase 0.011 0.0761 0.6359
Mycobacterium ulcerans carboxylesterase, LipT 0.0146 0.1196 0.5
Onchocerca volvulus 0.0146 0.1196 0.5
Brugia malayi Carboxylesterase family protein 0.0863 1 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.011 0.0761 0.6359
Echinococcus multilocularis carboxylesterase 5A 0.0863 1 1
Plasmodium vivax glutathione reductase, putative 0.0048 0 0.5
Toxoplasma gondii thioredoxin reductase 0.0048 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0146 0.1196 0.1196
Plasmodium falciparum thioredoxin reductase 0.0048 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0863 1 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.011 0.0761 0.6359
Onchocerca volvulus 0.0146 0.1196 0.5
Loa Loa (eye worm) hypothetical protein 0.0146 0.1196 0.1196

Activities

Activity type Activity value Assay description Source Reference
Max response (binding) = 83 % Percent maximum response against histamine H2 receptor in guinea pig atrium was evaluated ChEMBL. 2931524

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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