Detailed information for compound 1770552

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 403.454 | Formula: C22H17N3O3S
  • H donors: 1 H acceptors: 5 LogP: 3.28 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)NS(=O)(=O)c1ccc2c(c1)nc(c(n2)c1ccccc1)c1ccccc1
  • InChi: 1S/C22H17N3O3S/c1-15(26)25-29(27,28)18-12-13-19-20(14-18)24-22(17-10-6-3-7-11-17)21(23-19)16-8-4-2-5-9-16/h2-14H,1H3,(H,25,26)
  • InChiKey: NIKSANWKFYZCHL-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
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0121 0.0793 0.8342
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0641 0.6855 0.9816
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0135 0.0951 1
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0278 0.2625 0.3759
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0121 0.0793 0.8342
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0641 0.6855 0.9816
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.0278 0.2625 0.3759
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.0653 0.6984 0.6984
Mycobacterium tuberculosis Probable dehydrogenase 0.0121 0.0793 0.8342
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.0385 0.3868 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0653 0.6984 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0121 0.0793 0.8342
Mycobacterium ulcerans hypothetical protein 0.0385 0.3868 0.5
Echinococcus granulosus 6 phosphofructo 2 kinase:fructose 2 0.0653 0.6984 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0121 0.0793 0.8342
Giardia lamblia Hypothetical protein 0.0385 0.3868 0.5
Plasmodium vivax thioredoxin reductase, putative 0.0053 0 0.5
Brugia malayi Thioredoxin reductase 0.0053 0 0.5
Plasmodium falciparum glutathione reductase 0.0053 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0278 0.2625 0.3759
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0653 0.6984 1
Plasmodium falciparum thioredoxin reductase 0.0053 0 0.5
Brugia malayi glutathione reductase 0.0053 0 0.5
Giardia lamblia Hypothetical protein 0.0385 0.3868 0.5
Onchocerca volvulus 0.0653 0.6984 0.5
Mycobacterium tuberculosis Probable reductase 0.0121 0.0793 0.8342
Loa Loa (eye worm) hypothetical protein 0.0374 0.374 0.5355
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0653 0.6984 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0278 0.2625 0.3759
Schistosoma mansoni 6-phosphofructokinase 0.0653 0.6984 1
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.0641 0.6855 0.9816
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0135 0.0951 1
Loa Loa (eye worm) hypothetical protein 0.0653 0.6984 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0135 0.0951 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0135 0.0951 1
Toxoplasma gondii thioredoxin reductase 0.0053 0 0.5
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.0385 0.3868 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0653 0.6984 1
Loa Loa (eye worm) hypothetical protein 0.0641 0.6855 0.9816
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0641 0.6855 0.9816
Plasmodium vivax glutathione reductase, putative 0.0053 0 0.5

Activities

Activity type Activity value Assay description Source Reference
F (ADMET) = 94.677 % Oral bioavailability in human ChEMBL. 23708011

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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