Detailed information for compound 1071690

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 430.929 | Formula: C16H19ClN4O4S2
  • H donors: 1 H acceptors: 5 LogP: 1.08 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCS(=O)(=O)N1CC2Cc3c(C(C1)N2S(=O)(=O)c1ccc(cc1)Cl)cn[nH]3
  • InChi: 1S/C16H19ClN4O4S2/c1-2-26(22,23)20-9-12-7-15-14(8-18-19-15)16(10-20)21(12)27(24,25)13-5-3-11(17)4-6-13/h3-6,8,12,16H,2,7,9-10H2,1H3,(H,18,19)
  • InChiKey: QJBMWYSIOKDFMJ-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
Homo sapiens APH1B gamma secretase subunit Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K06172 anterior pharynx defective 1, putative Get druggable targets OG5_130831 All targets in OG5_130831
Loa Loa (eye worm) gamma-secretase subunit aph-1 Get druggable targets OG5_130831 All targets in OG5_130831
Echinococcus multilocularis gamma secretase subunit aph 1 Get druggable targets OG5_130831 All targets in OG5_130831
Brugia malayi gamma-secretase subunit aph-1 Get druggable targets OG5_130831 All targets in OG5_130831
Echinococcus granulosus gamma secretase subunit aph 1 Get druggable targets OG5_130831 All targets in OG5_130831
Schistosoma mansoni gamma-secretase subunit aph-1 Get druggable targets OG5_130831 All targets in OG5_130831
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
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.0498 0.0057
Brugia malayi beta-lactamase 0.0038 0.0498 0.0498
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.0498 0.0057
Loa Loa (eye worm) hypothetical protein 0.0038 0.0498 0.0498
Plasmodium vivax hypothetical protein, conserved 0.0038 0.0498 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0038 0.0498 0.5
Loa Loa (eye worm) hypothetical protein 0.0053 0.1064 0.1064
Loa Loa (eye worm) hypothetical protein 0.0036 0.0444 0.0444
Mycobacterium leprae Probable lipase LipE 0.0038 0.0498 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0444 0.0444
Schistosoma mansoni hypothetical protein 0.0189 0.6071 0.5889
Brugia malayi beta-lactamase family protein 0.0038 0.0498 0.0498
Mycobacterium ulcerans beta-lactamase 0.0038 0.0498 0.5
Mycobacterium ulcerans esterase/lipase LipP 0.0038 0.0498 0.5
Echinococcus multilocularis geminin 0.0189 0.6071 0.5866
Loa Loa (eye worm) hypothetical protein 0.0038 0.0498 0.0498
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.1064 0.1064
Schistosoma mansoni hypothetical protein 0.0189 0.6071 0.5889
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.1064 0.1064
Mycobacterium ulcerans hypothetical protein 0.0038 0.0498 0.5
Loa Loa (eye worm) hypothetical protein 0.0038 0.0498 0.0498
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0498 0.1487
Echinococcus granulosus geminin 0.0189 0.6071 0.5866
Mycobacterium ulcerans lipase LipD 0.0038 0.0498 0.5
Leishmania major hypothetical protein, conserved 0.0038 0.0498 1
Trypanosoma brucei Aph-1 protein, putative 0.0115 0.3349 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0498 0.0498
Toxoplasma gondii ABC1 family protein 0.0038 0.0498 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0038 0.0498 0.0498
Trichomonas vaginalis penicillin-binding protein, putative 0.0038 0.0498 0.5
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0038 0.0498 0.0498
Onchocerca volvulus 0.0038 0.0498 0.5
Loa Loa (eye worm) hypothetical protein 0.0038 0.0498 0.0498
Mycobacterium leprae conserved hypothetical protein 0.0038 0.0498 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.1064 0.1064
Onchocerca volvulus 0.0038 0.0498 0.5
Loa Loa (eye worm) beta-lactamase 0.0038 0.0498 0.0498
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0498 0.1487
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0498 0.5
Loa Loa (eye worm) hypothetical protein 0.0038 0.0498 0.0498
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0242 0.8016 1
Trypanosoma cruzi Aph-1 protein, putative 0.0115 0.3349 1
Brugia malayi beta-lactamase family protein 0.0038 0.0498 0.0498
Trypanosoma brucei hypothetical protein, conserved 0.0038 0.0498 0.1487
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0498 0.5
Trypanosoma cruzi Aph-1 protein, putative 0.0115 0.3349 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0038 0.0498 0.5
Onchocerca volvulus 0.0038 0.0498 0.5
Trichomonas vaginalis esterase, putative 0.0038 0.0498 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0498 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2510 nM Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA ChEMBL. 19879755

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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