Detailed information for compound 505940

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 379.429 | Formula: C21H17NO4S
  • H donors: 1 H acceptors: 3 LogP: 4.11 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1ccc(cc1)S(=O)(=O)Oc1ccc(cc1)C(=O)/C=C/c1ccccc1
  • InChi: 1S/C21H17NO4S/c22-18-9-13-20(14-10-18)27(24,25)26-19-11-7-17(8-12-19)21(23)15-6-16-4-2-1-3-5-16/h1-15H,22H2/b15-6+
  • InChiKey: LJMFBEVOYBLMGE-GIDUJCDVSA-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
Trichomonas vaginalis set domain proteins, putative 0.0243 0.8743 0.5
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0114 0.3563 0.8756
Plasmodium falciparum apurinic/apyrimidinic endonuclease Apn1, putative 0.0079 0.2169 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0126 0.407 1
Mycobacterium tuberculosis Probable reductase 0.0114 0.3563 0.8756
Loa Loa (eye worm) glutathione reductase 0.005 0.1014 0.0785
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0126 0.407 1
Plasmodium vivax apurinic/apyrimidinic endonuclease Apn1, putative 0.0079 0.2169 1
Toxoplasma gondii endonuclease IV APN 0.0079 0.2169 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0114 0.3563 0.8756
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0214 0.7563 0.7501
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.005 0.1014 0.2493
Mycobacterium tuberculosis Probable dehydrogenase 0.0114 0.3563 0.8756
Brugia malayi DNA-(Apurinic or apyrimidinic site) lyase 0.0079 0.2169 0.2625
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0114 0.3563 0.7335
Chlamydia trachomatis endonuclease IV 0.0079 0.2169 0.5
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0114 0.3563 0.8756
Leishmania major trypanothione reductase 0.005 0.1014 0.5
Toxoplasma gondii thioredoxin reductase 0.005 0.1014 0.3984
Loa Loa (eye worm) thioredoxin reductase 0.005 0.1014 0.0785
Brugia malayi glutathione reductase 0.005 0.1014 0.1046
Schistosoma mansoni NAALADASE L peptidase (M28 family) 0.0176 0.6046 1
Loa Loa (eye worm) hypothetical protein 0.0079 0.2169 0.1969
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0126 0.407 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0031 0.0249 0.0556
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0114 0.3563 0.8756
Echinococcus multilocularis thioredoxin glutathione reductase 0.005 0.1014 0.0806
Plasmodium vivax thioredoxin reductase, putative 0.005 0.1014 0.3984
Loa Loa (eye worm) hypothetical protein 0.025 0.9025 0.9
Echinococcus granulosus thioredoxin glutathione reductase 0.005 0.1014 1
Loa Loa (eye worm) hypothetical protein 0.0182 0.6307 0.6212
Mycobacterium tuberculosis Probable endonuclease IV End (endodeoxyribonuclease IV) (apurinase) 0.0079 0.2169 0.533
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.0268 0.9739 1
Plasmodium vivax glutathione reductase, putative 0.005 0.1014 0.3984
Mycobacterium ulcerans endonuclease IV 0.0079 0.2169 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0126 0.407 1
Onchocerca volvulus 0.0243 0.8743 1
Brugia malayi Thioredoxin reductase 0.005 0.1014 0.1046
Trypanosoma brucei trypanothione reductase 0.005 0.1014 0.5
Trypanosoma cruzi trypanothione reductase, putative 0.005 0.1014 0.5
Brugia malayi Pre-SET motif family protein 0.0214 0.7563 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.85 uM Blockade of human K+ channel in HEK293 cells assessed as inhibition of outward delayed rectifying K+ current ChEMBL. 18032041

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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