Detailed information for compound 1097841

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 470.925 | Formula: C23H19ClN2O5S
  • H donors: 0 H acceptors: 4 LogP: 3.05 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc2c3c1cccc3c(=O)n(c2=O)Cc1ccc(cc1)S(=O)(=O)N1CCOCC1
  • InChi: 1S/C23H19ClN2O5S/c24-20-9-8-19-21-17(20)2-1-3-18(21)22(27)26(23(19)28)14-15-4-6-16(7-5-15)32(29,30)25-10-12-31-13-11-25/h1-9H,10-14H2
  • InChiKey: CONRDYIJKBCZOD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Yersinia enterocolitica Tyrosine-protein phosphatase yopH Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Get druggable targets OG5_188455 All targets in OG5_188455
Onchocerca volvulus Get druggable targets OG5_188455 All targets in OG5_188455
Brugia malayi Protein-tyrosine phosphatase containing protein Get druggable targets OG5_188455 All targets in OG5_188455
Loa Loa (eye worm) protein-tyrosine phosphatase Get druggable targets OG5_188455 All targets in OG5_188455
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
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0082 0.1575 0.5
Loa Loa (eye worm) hypothetical protein 0.0099 0.1929 0.1929
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0098 0.191 0.5324
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0098 0.191 0.5324
Echinococcus multilocularis peptidase Clp (S14 family) 0.0054 0.0981 0.2733
Entamoeba histolytica hypothetical protein 0.004 0.0696 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0082 0.1575 1
Entamoeba histolytica hypothetical protein 0.004 0.0696 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0028 0.0444 0.0173
Entamoeba histolytica hypothetical protein 0.004 0.0696 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0098 0.191 0.5324
Echinococcus granulosus geminin 0.0178 0.3588 1
Brugia malayi Probable ClpP-like protease 0.0082 0.1575 0.1575
Schistosoma mansoni hypothetical protein 0.004 0.0696 0.1941
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0099 0.1929 0.5376
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0098 0.191 0.5324
Entamoeba histolytica hypothetical protein 0.004 0.0696 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0098 0.191 0.5324
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0082 0.1575 0.5
Onchocerca volvulus 0.0483 1 1
Loa Loa (eye worm) hypothetical protein 0.0099 0.1929 0.1929
Toxoplasma gondii hypothetical protein 0.0028 0.0444 0.0173
Trichomonas vaginalis flap endonuclease-1, putative 0.0027 0.0424 1
Schistosoma mansoni hypothetical protein 0.0178 0.3588 1
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative 0.0027 0.0424 1
Loa Loa (eye worm) hypothetical protein 0.0082 0.1575 0.1575
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0082 0.1575 0.439
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0082 0.1575 1
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0483 1 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0054 0.0981 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.004 0.0696 0.1941
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0082 0.1575 1
Schistosoma mansoni hypothetical protein 0.0178 0.3588 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0082 0.1575 1
Entamoeba histolytica Flap nuclease, putative 0.0027 0.0424 0.6092
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0054 0.0981 0.5
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0028 0.0444 0.0173
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0082 0.1575 0.5
Brugia malayi Trypsin family protein 0.0099 0.1929 0.1929
Leishmania major flap endonuclease-1 (FEN-1), putative 0.0027 0.0424 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0082 0.1575 0.5
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0082 0.1575 0.439
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0082 0.1575 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0098 0.191 0.5324
Brugia malayi Flap endonuclease-1 0.0027 0.0424 0.0424
Onchocerca volvulus 0.0099 0.1929 0.1929
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative 0.0027 0.0424 1
Giardia lamblia Flap structure-specific endonuclease 0.0027 0.0424 1
Echinococcus granulosus peptidase Clp S14 family 0.0054 0.0981 0.2733
Loa Loa (eye worm) flap endonuclease-1 0.0027 0.0424 0.0424
Echinococcus multilocularis geminin 0.0178 0.3588 1
Echinococcus granulosus flap endonuclease 1 0.0027 0.0424 0.1182
Onchocerca volvulus 0.0483 1 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0082 0.1575 1
Schistosoma mansoni transcription factor LCR-F1 0.004 0.0696 0.1941
Schistosoma mansoni flap endonuclease-1 0.0025 0.0369 0.1029
Schistosoma mansoni peptidase Clp (S14 family) 0.0082 0.1575 0.439
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0098 0.191 0.191
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0054 0.0981 0.4744
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0082 0.1575 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0098 0.191 0.5324
Echinococcus multilocularis flap endonuclease 1 0.0027 0.0424 0.1182
Onchocerca volvulus 0.0093 0.1793 0.1793
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0099 0.1929 0.5376
Brugia malayi hypothetical protein 0.004 0.0696 0.0696
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0098 0.191 0.191
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.004 0.0696 0.1941

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 30.61 % Antidepressant activity in Swiss mouse assessed as reduction of immobility duration at 6 to 10 mg/kg, ip measured after 6 mins by tail suspension test relative to control ChEMBL. 21696965
Activity (functional) = 52.63 % Antidepressant activity in Swiss mouse assessed as reduction of immobility duration at 10 mg/kg, ip administered 30 mins prior test measured during last 4 mins of 6 mins observation period by forced-swimming test relative to control ChEMBL. 21696965
IC50 (binding) = 15.5 uM Inhibition of Yersinia enterocolitica recombinant YopH using pNPP as substrate after 10 mins by spectrophotometry ChEMBL. 23639652
Inhibition (binding) = 82.1 % Inhibition of Yersinia enterocolitica recombinant YopH using pNPP as substrate at 25 uM after 10 mins by spectrophotometry ChEMBL. 23639652
Ki (binding) = 36 uM Noncompetitive inhibition of Yersinia enterocolitica recombinant YopH using pNPP as substrate after 10 mins by Line-weaver Burk plot analysis ChEMBL. 23639652

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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