Detailed information for compound 441959

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 461.919 | Formula: C21H20ClN3O5S
  • H donors: 0 H acceptors: 5 LogP: 3.45 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CO/C=C(\c1cc(Cl)ccc1Cn1nnc(c1)S(=O)(=O)c1ccc(cc1)C)/C(=O)OC
  • InChi: 1S/C21H20ClN3O5S/c1-14-4-8-17(9-5-14)31(27,28)20-12-25(24-23-20)11-15-6-7-16(22)10-18(15)19(13-29-2)21(26)30-3/h4-10,12-13H,11H2,1-3H3/b19-13+
  • InChiKey: BCULZWSHWHZAKM-CPNJWEJPSA-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
Loa Loa (eye worm) hypothetical protein 0.0075 0.0691 0.0691
Loa Loa (eye worm) hypothetical protein 0.0075 0.0691 0.0691
Schistosoma mansoni voltage-gated potassium channel 0.0039 0.0307 0.0307
Brugia malayi prolyl oligopeptidase family protein 0.0075 0.0691 0.0691
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0033 0.0247 0.21
Trypanosoma cruzi oligopeptidase b 0.0075 0.0691 0.1779
Giardia lamblia Alanyl dipeptidyl peptidase 0.0075 0.0691 1
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0317 0.3289 0.3289
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0036 0.0272 0.0272
Loa Loa (eye worm) hypothetical protein 0.0022 0.0128 0.0128
Brugia malayi Serine protease Z688.6 precursor 0.0022 0.0128 0.0128
Echinococcus granulosus acylamino acid releasing enzyme 0.0075 0.0691 0.0691
Trypanosoma cruzi hypothetical protein, conserved 0.0075 0.0691 0.1779
Loa Loa (eye worm) hypothetical protein 0.0022 0.0128 0.0128
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0033 0.0247 0.21
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0317 0.3289 1
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.0075 0.0691 0.0691
Brugia malayi Serine carboxypeptidase S28 family protein 0.0022 0.0128 0.0128
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0075 0.0691 1
Onchocerca volvulus Prolyl endopeptidase homolog 0.0075 0.0691 0.0569
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0943 1 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0075 0.0691 0.0691
Plasmodium vivax hypothetical protein, conserved 0.0075 0.0691 0.5
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.0415 0.4342 0.4342
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.0075 0.0691 0.1779
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0317 0.3289 0.3289
Schistosoma mansoni family S28 unassigned peptidase (S28 family) 0.0415 0.4342 0.4342
Giardia lamblia Alanyl dipeptidyl peptidase 0.0075 0.0691 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0221 0.0221
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0036 0.0272 0.0272
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.0022 0.0128 0.0128
Entamoeba histolytica hypothetical protein, conserved 0.0075 0.0691 1
Loa Loa (eye worm) hypothetical protein 0.0075 0.0691 0.0691
Entamoeba histolytica prolyl oligopeptidase family protein 0.0075 0.0691 1
Toxoplasma gondii hypothetical protein 0.0075 0.0691 0.1779
Loa Loa (eye worm) hypothetical protein 0.0242 0.2487 0.2487
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0075 0.0691 0.5
Brugia malayi Serine protease Z688.6 precursor 0.0022 0.0128 0.0128
Brugia malayi prolyl oligopeptidase family protein 0.0075 0.0691 0.0691
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0317 0.3289 1
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.0075 0.0691 0.1779
Entamoeba histolytica prolyl oligopeptidase family protein 0.0075 0.0691 1
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0317 0.3289 1
Trypanosoma cruzi prolyl endopeptidase 0.0075 0.0691 0.1779
Brugia malayi prolyl oligopeptidase family protein 0.0075 0.0691 0.0691
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0075 0.0691 0.5
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0943 1 1
Entamoeba histolytica prolyl oligopeptidase family protein 0.0075 0.0691 1
Brugia malayi hypothetical protein 0.0242 0.2487 0.2487
Brugia malayi prolyl oligopeptidase family protein 0.0317 0.3289 0.3289
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0036 0.0272 0.0272
Schistosoma mansoni voltage-gated potassium channel 0.0039 0.0307 0.0307
Echinococcus granulosus prolyl endopeptidase 0.0075 0.0691 0.0691
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.0415 0.4342 0.4342
Loa Loa (eye worm) hypothetical protein 0.0022 0.0128 0.0128
Plasmodium falciparum peptidase, putative 0.0075 0.0691 0.5
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0075 0.0691 0.0691
Mycobacterium tuberculosis Probable peptidase 0.0075 0.0691 0.5
Loa Loa (eye worm) prolyl oligopeptidase 0.0075 0.0691 0.0691
Echinococcus granulosus Dipeptidyl peptidase 9 0.0317 0.3289 0.3289
Loa Loa (eye worm) hypothetical protein 0.0022 0.0128 0.0128
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0317 0.3289 1
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0075 0.0691 0.5
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.0022 0.0128 0.0128
Trichomonas vaginalis conserved hypothetical protein 0.0075 0.0691 1
Loa Loa (eye worm) prolyl oligopeptidase 0.0943 1 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0036 0.0272 0.0272
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0075 0.0691 1
Trypanosoma cruzi hypothetical protein, conserved 0.0075 0.0691 0.1779
Toxoplasma gondii acylaminoacyl-peptidase, putative 0.0075 0.0691 0.1779
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0317 0.3289 1
Toxoplasma gondii prolyl endopeptidase 0.0075 0.0691 0.1779
Trypanosoma cruzi oligopeptidase b 0.0075 0.0691 0.1779
Echinococcus multilocularis prolyl endopeptidase 0.0075 0.0691 0.0691
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0943 1 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0075 0.0691 0.0691
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0075 0.0691 1
Echinococcus multilocularis acylamino acid releasing enzyme 0.0075 0.0691 0.0691
Schistosoma mansoni lysosomal Pro-Xaa carboxypeptidase (S28 family) 0.0022 0.0128 0.0128
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0075 0.0691 1
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0317 0.3289 1
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0943 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 30.7 mm Effect on growth of Raphanus sativus assessed as length of hypocotyl at 50 ug/mL by seed germination assay ChEMBL. 17300931
IZ (functional) = 8 mm Growth inhibition of Verticillium lamellicola at 50 ug/mL ChEMBL. 17300931
MIC (functional) = 0.4 ug ml-1 Antifungal activity against Alternaria brassicae ChEMBL. 17300931
MIC (functional) = 0.5 ug ml-1 Antifungal activity against Alternaria brassicola ChEMBL. 17300931
MIC (functional) = 0.5 ug ml-1 Antifungal activity against Aspergillus flavus ChEMBL. 17300931
MIC (functional) = 0.5 ug ml-1 Antifungal activity against Fusarium oxysporum ChEMBL. 17300931
MIC (functional) = 0.5 ug ml-1 Antifungal activity against Verticillium lamellicola ChEMBL. 17300931

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.

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