Detailed information for compound 1054450

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 475.538 | Formula: C21H21N3O6S2
  • H donors: 2 H acceptors: 5 LogP: 2.61 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNC(=O)C(Oc1cc(Oc2ccc(cc2)S(=O)(=O)C)cc(c1)C(=O)Nc1nccs1)C
  • InChi: 1S/C21H21N3O6S2/c1-13(19(25)22-2)29-16-10-14(20(26)24-21-23-8-9-31-21)11-17(12-16)30-15-4-6-18(7-5-15)32(3,27)28/h4-13H,1-3H3,(H,22,25)(H,23,24,26)
  • InChiKey: IHKUIHITJQZGIU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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) pre-SET domain-containing protein family protein 0.022 0.4936 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0039 0.0196 0.0196
Trypanosoma cruzi trypanothione reductase, putative 0.005 0.0483 0.336
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0061 0.0762 0.1026
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0114 0.216 0.3563
Schistosoma mansoni hypothetical protein 0.0184 0.3987 0.3987
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0061 0.0762 0.6635
Mycobacterium tuberculosis Probable reductase 0.0114 0.216 0.3563
Loa Loa (eye worm) hypothetical protein 0.0039 0.0196 0.0398
Brugia malayi beta-lactamase family protein 0.0039 0.0196 0.0398
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0167 0.3552 0.3552
Mycobacterium tuberculosis Probable oxidoreductase 0.0127 0.2493 0.4167
Toxoplasma gondii thioredoxin reductase 0.005 0.0483 1
Echinococcus granulosus jun protein 0.0167 0.3552 0.3552
Trichomonas vaginalis set domain proteins, putative 0.025 0.5732 1
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0061 0.0762 0.0762
Brugia malayi beta-lactamase 0.0039 0.0196 0.0398
Echinococcus multilocularis thioredoxin glutathione reductase 0.005 0.0483 0.0483
Echinococcus multilocularis transcription factor Dp 1 0.0041 0.0259 0.0259
Loa Loa (eye worm) hypothetical protein 0.0039 0.0196 0.0398
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.005 0.0483 0.052
Schistosoma mansoni hypothetical protein 0.0184 0.3987 0.3987
Loa Loa (eye worm) glutathione reductase 0.005 0.0483 0.0978
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0167 0.3552 0.3552
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0114 0.216 0.3563
Leishmania major trypanothione reductase 0.005 0.0483 0.336
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0072 0.1049 0.2125
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0114 0.216 0.3563
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0072 0.1049 1
Echinococcus granulosus thioredoxin glutathione reductase 0.005 0.0483 0.0483
Loa Loa (eye worm) beta-lactamase 0.0039 0.0196 0.0398
Onchocerca volvulus 0.025 0.5732 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0061 0.0762 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0196 0.0398
Onchocerca volvulus 0.0039 0.0196 0.0342
Brugia malayi Thioredoxin reductase 0.005 0.0483 0.0978
Trypanosoma brucei trypanothione reductase 0.005 0.0483 0.336
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0072 0.1049 0.5
Echinococcus granulosus geminin 0.0184 0.3987 0.3987
Onchocerca volvulus 0.0039 0.0196 0.0342
Schistosoma mansoni hypothetical protein 0.0136 0.2732 0.2732
Echinococcus multilocularis biogenic amine (5HT) receptor 0.0413 1 1
Echinococcus multilocularis geminin 0.0184 0.3987 0.3987
Plasmodium vivax glutathione reductase, putative 0.005 0.0483 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0127 0.2493 1
Plasmodium falciparum thioredoxin reductase 0.005 0.0483 0.5
Loa Loa (eye worm) hypothetical protein 0.0163 0.3432 0.6953
Brugia malayi Pre-SET motif family protein 0.022 0.4936 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0114 0.216 0.3563
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0072 0.1049 0.1049
Plasmodium falciparum glutathione reductase 0.005 0.0483 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.0196 0.0196
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0061 0.0762 0.1543
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0057 0.0655 0.1327
Loa Loa (eye worm) hypothetical protein 0.0039 0.0196 0.0398
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0039 0.0196 0.0398
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0061 0.0762 0.0762
Echinococcus granulosus transcription factor Dp 1 0.0041 0.0259 0.0259
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0114 0.216 0.3563
Brugia malayi bZIP transcription factor family protein 0.0167 0.3552 0.7196
Loa Loa (eye worm) hypothetical protein 0.0039 0.0196 0.0398
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0072 0.1049 0.2125
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0072 0.1049 1
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0114 0.216 0.8549
Onchocerca volvulus 0.0039 0.0196 0.0342
Loa Loa (eye worm) thioredoxin reductase 0.005 0.0483 0.0978
Plasmodium vivax hypothetical protein, conserved 0.0039 0.0196 0.4066
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0072 0.1049 1
Brugia malayi beta-lactamase family protein 0.0039 0.0196 0.0398
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0061 0.0762 0.0762
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.0196 0.0196
Plasmodium vivax thioredoxin reductase, putative 0.005 0.0483 1
Onchocerca volvulus 0.0131 0.2612 0.4556
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0127 0.2493 0.4167
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0072 0.1049 0.1049
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0061 0.0762 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0249 0.5708 1
Echinococcus multilocularis jun protein 0.0167 0.3552 0.3552
Echinococcus multilocularis beta LACTamase domain containing family member 0.0039 0.0196 0.0196
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0127 0.2493 0.4167
Loa Loa (eye worm) hypothetical protein 0.0039 0.0196 0.0398
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0072 0.1049 0.1049
Brugia malayi hypothetical protein 0.0131 0.2612 0.5291
Brugia malayi glutathione reductase 0.005 0.0483 0.0978
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0072 0.1049 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0039 0.0196 0.0398
Toxoplasma gondii ABC1 family protein 0.0039 0.0196 0.4066
Schistosoma mansoni jun-related protein 0.0136 0.2732 0.2732
Schistosoma mansoni biogenic amine (5HT) receptor 0.0413 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) > 30 uM Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose ChEMBL. 19427223
EC50 (binding) > 30 uM Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose ChEMBL. 19427223

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

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.