Detailed information for compound 918408

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 398.393 | Formula: C18H14N4O5S
  • H donors: 1 H acceptors: 6 LogP: 2.03 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccnc(n1)SCc1occ(c(=O)c1)NC(=O)c1ccc(cc1)[N+](=O)[O-]
  • InChi: 1S/C18H14N4O5S/c1-11-6-7-19-18(20-11)28-10-14-8-16(23)15(9-27-14)21-17(24)12-2-4-13(5-3-12)22(25)26/h2-9H,10H2,1H3,(H,21,24)
  • InChiKey: DLWMOBFAFNGQSC-UHFFFAOYSA-N  


Substructure search Similarity search

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
Echinococcus multilocularis cysteine protease 0.0018 0.0017 0.0031
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0034 0.0348 0.065
Brugia malayi Cathepsin L-like precursor 0.0018 0.0017 0.0031
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0018 0.0017 0.0031
Schistosoma mansoni tar DNA-binding protein 0.0271 0.5363 1
Loa Loa (eye worm) hypothetical protein 0.0077 0.1255 0.234
Brugia malayi beta-lactamase family protein 0.0077 0.1255 0.234
Onchocerca volvulus 0.016 0.3024 1
Mycobacterium leprae Probable lipase LipE 0.0077 0.1255 0.5
Brugia malayi Papain family cysteine protease containing protein 0.0018 0.0017 0.0031
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0039 0.0458 0.0854
Brugia malayi beta-lactamase family protein 0.0077 0.1255 0.234
Loa Loa (eye worm) hypothetical protein 0.0077 0.1255 0.234
Echinococcus granulosus cathepsin l cysteine peptidase 0.0018 0.0017 0.0031
Brugia malayi Cathepsin L-like precursor 0.0018 0.0017 0.0031
Loa Loa (eye worm) hypothetical protein 0.0077 0.1255 0.234
Echinococcus multilocularis GPCR, family 2 0.0034 0.0348 0.065
Echinococcus granulosus cathepsin l1 0.0018 0.0017 0.0031
Schistosoma mansoni hypothetical protein 0.0034 0.0348 0.065
Schistosoma mansoni hypothetical protein 0.0073 0.118 0.2199
Brugia malayi Cathepsin L-like precursor 0.0018 0.0017 0.0031
Loa Loa (eye worm) hypothetical protein 0.0077 0.1255 0.234
Onchocerca volvulus 0.0077 0.1255 0.4118
Loa Loa (eye worm) cysteine protease 0.0018 0.0017 0.0031
Loa Loa (eye worm) ctsf protein 0.0018 0.0017 0.0031
Schistosoma mansoni cathepsin F (C01 family) 0.0018 0.0017 0.0031
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0018 0.0017 0.0031
Brugia malayi Calcitonin receptor-like protein seb-1 0.0107 0.1896 0.3534
Entamoeba histolytica hypothetical protein 0.0039 0.0458 1
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0063 0.097 0.7695
Onchocerca volvulus 0.0077 0.1255 0.4118
Brugia malayi latrophilin 2 splice variant baaae 0.0073 0.118 0.2199
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0077 0.1255 0.234
Echinococcus granulosus tar DNA binding protein 0.0271 0.5363 1
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0018 0.0017 0.0031
Schistosoma mansoni hypothetical protein 0.0034 0.0348 0.065
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0077 0.1255 0.234
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0018 0.0017 0.5
Brugia malayi Cathepsin L-like precursor 0.0018 0.0017 0.0031
Echinococcus granulosus GPCR family 2 0.0034 0.0348 0.065
Loa Loa (eye worm) hypothetical protein 0.0077 0.1255 0.234
Mycobacterium ulcerans hypothetical protein 0.0077 0.1255 0.5
Loa Loa (eye worm) TAR-binding protein 0.0271 0.5363 1
Schistosoma mansoni tar DNA-binding protein 0.0271 0.5363 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0034 0.0348 0.065
Mycobacterium ulcerans beta-lactamase 0.0077 0.1255 0.5
Trypanosoma cruzi cruzipain precursor, putative 0.0069 0.1097 0.8721
Leishmania major cathepsin L-like protease 0.0069 0.1097 0.8721
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0034 0.0348 0.065
Schistosoma mansoni hypothetical protein 0.0039 0.0458 0.0854
Plasmodium falciparum cysteine proteinase falcipain 3 0.0018 0.0017 0.5
Trypanosoma cruzi cysteine peptidase, putative 0.0069 0.1097 0.8721
Onchocerca volvulus 0.0077 0.1255 0.4118
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0077 0.1255 0.5
Schistosoma mansoni hypothetical protein 0.0034 0.0348 0.065
Echinococcus multilocularis cathepsin L cysteine protease 0.0018 0.0017 0.0031
Plasmodium vivax hypothetical protein, conserved 0.0077 0.1255 1
Schistosoma mansoni cathepsin F (C01 family) 0.0018 0.0017 0.0031
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0034 0.0348 0.065
Trypanosoma cruzi cysteine peptidase, putative 0.0069 0.1097 0.8721
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0077 0.1255 0.234
Mycobacterium ulcerans lipase LipD 0.0077 0.1255 0.5
Schistosoma mansoni tar DNA-binding protein 0.0271 0.5363 1
Brugia malayi RNA binding protein 0.0271 0.5363 1
Schistosoma mansoni transcription factor LCR-F1 0.0039 0.0458 0.0854
Leishmania major cathepsin L-like protease 0.0069 0.1097 0.8721
Leishmania major cathepsin L-like protease 0.0069 0.1097 0.8721
Echinococcus multilocularis cysteine protease 0.0018 0.0017 0.0031
Loa Loa (eye worm) hypothetical protein 0.0077 0.1255 0.234
Brugia malayi Cathepsin L-like precursor 0.0018 0.0017 0.0031
Loa Loa (eye worm) hypothetical protein 0.0034 0.0348 0.065
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0107 0.1896 0.3534
Loa Loa (eye worm) MH2 domain-containing protein 0.0255 0.5029 0.9376
Schistosoma mansoni tar DNA-binding protein 0.0271 0.5363 1
Entamoeba histolytica hypothetical protein 0.0039 0.0458 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.118 0.2199
Brugia malayi hypothetical protein 0.0039 0.0458 0.0854
Trypanosoma brucei hypothetical protein, conserved 0.0077 0.1255 1
Mycobacterium leprae conserved hypothetical protein 0.0077 0.1255 0.5
Echinococcus granulosus cathepsin L cysteine proteinase 0.0018 0.0017 0.0031
Loa Loa (eye worm) fibroinase 0.0018 0.0017 0.0031
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0077 0.1255 0.234
Echinococcus granulosus beta LACTamase domain containing family member 0.0077 0.1255 0.234
Brugia malayi Cathepsin L-like precursor 0.0018 0.0017 0.0031
Loa Loa (eye worm) beta-lactamase 0.0077 0.1255 0.234
Echinococcus multilocularis tar DNA binding protein 0.0271 0.5363 1
Trichomonas vaginalis D-aminoacylase, putative 0.0077 0.1255 1
Brugia malayi hypothetical protein 0.016 0.3024 0.5639
Mycobacterium ulcerans esterase/lipase LipP 0.0077 0.1255 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0271 0.5363 1
Trichomonas vaginalis D-aminoacylase, putative 0.0077 0.1255 1
Entamoeba histolytica hypothetical protein 0.0039 0.0458 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0077 0.1255 1
Loa Loa (eye worm) hypothetical protein 0.016 0.3024 0.5639
Entamoeba histolytica hypothetical protein 0.0039 0.0458 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0077 0.1255 1
Brugia malayi Latrophilin receptor protein 2 0.0034 0.0348 0.065
Schistosoma mansoni hypothetical protein 0.0034 0.0348 0.065
Trypanosoma cruzi cysteine peptidase, putative 0.0069 0.1097 0.8721
Loa Loa (eye worm) hypothetical protein 0.0018 0.0017 0.0031
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0018 0.0017 0.0031
Trichomonas vaginalis D-aminoacylase, putative 0.0077 0.1255 1
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0018 0.0017 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0255 0.5029 0.9376
Leishmania major hypothetical protein, conserved 0.0077 0.1255 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0271 0.5363 1
Brugia malayi MH2 domain containing protein 0.0255 0.5029 0.9376
Trypanosoma cruzi hypothetical protein, conserved 0.0077 0.1255 1
Brugia malayi beta-lactamase 0.0077 0.1255 0.234
Trypanosoma cruzi major cysteine proteinase, putative 0.0054 0.0783 0.619
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0034 0.0348 0.065
Trypanosoma cruzi hypothetical protein, conserved 0.0077 0.1255 1
Brugia malayi TAR-binding protein 0.0271 0.5363 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0034 0.0348 0.065
Echinococcus multilocularis beta LACTamase domain containing family member 0.0077 0.1255 0.234
Toxoplasma gondii ABC1 family protein 0.0077 0.1255 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0107 0.1896 0.3534
Loa Loa (eye worm) RNA binding protein 0.0271 0.5363 1
Trichomonas vaginalis esterase, putative 0.0077 0.1255 1
Schistosoma mansoni tar DNA-binding protein 0.0271 0.5363 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0039 0.0458 0.0854
Echinococcus multilocularis cathepsin L cysteine protease 0.0018 0.0017 0.0031
Loa Loa (eye worm) hypothetical protein 0.0107 0.1896 0.3534

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 79 uM Inhibition of AT1 receptor ChEMBL. 23010269
IC50 (functional) > 79 uM Antagonist activity at APJ receptor expressed in CHOK1 cells assessed as inhibition of apelin13-induced beta-arrestin recruitment after 90 mins by luminescence assay ChEMBL. 23010269

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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