Detailed information for compound 442898

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 409.97 | Formula: C21H28ClNO3S
  • H donors: 1 H acceptors: 3 LogP: 5.18 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCC(N(S(=O)(=O)c1ccc(cc1)C(C)C)c1cc(Cl)ccc1CO)C
  • InChi: 1S/C21H28ClNO3S/c1-5-6-16(4)23(21-13-19(22)10-7-18(21)14-24)27(25,26)20-11-8-17(9-12-20)15(2)3/h7-13,15-16,24H,5-6,14H2,1-4H3
  • InChiKey: HDKIHBKIKZJXBX-UHFFFAOYSA-N  

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 mansoni 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 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
Brugia malayi 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

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 carbonic anhydrase 0.0081 0.0546 0.0546
Schistosoma mansoni hypothetical protein 0.0124 0.1235 0.1235
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0284 0.3804 1
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.0308 0.4175 0.5
Schistosoma mansoni carbonic anhydrase-related 0.0081 0.0546 0.0546
Loa Loa (eye worm) hypothetical protein 0.0081 0.0546 0.082
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0308 0.4175 1
Echinococcus granulosus carbonic anhydrase 0.0081 0.0546 0.0315
Echinococcus granulosus carbonic anhydrase II 0.0172 0.2006 0.1811
Echinococcus multilocularis carbonic anhydrase 0.0081 0.0546 0.0315
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0081 0.0546 0.082
Loa Loa (eye worm) hypothetical protein 0.0244 0.3157 0.7788
Schistosoma mansoni carbonic anhydrase-related 0.0081 0.0546 0.0546
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0284 0.3804 1
Trichomonas vaginalis set domain proteins, putative 0.0231 0.2942 0.72
Brugia malayi Pre-SET motif family protein 0.0203 0.2494 0.6018
Schistosoma mansoni gamma-secretase subunit aph-1 0.0296 0.3986 0.3986
Echinococcus multilocularis carbonic anhydrase 0.0081 0.0546 0.0315
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0092 0.0723 0.0496
Echinococcus multilocularis carbonic anhydrase II 0.0172 0.2006 0.1811
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0124 0.1235 0.102
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0092 0.0723 0.1293
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.0308 0.4175 1
Schistosoma mansoni hypothetical protein 0.0165 0.1891 0.1891
Echinococcus multilocularis carbonic anhydrase 0.0081 0.0546 0.0315
Echinococcus granulosus carbonic anhydrase 0.0081 0.0546 0.0315
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0172 0.2006 0.2006
Treponema pallidum fructose-bisphosphate aldolase 0.0284 0.3804 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0172 0.2006 0.4717
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0081 0.0546 0.082
Trypanosoma brucei carbonic anhydrase-like protein 0.0172 0.2006 1
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0308 0.4175 0.5
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0239 0.0239
Brugia malayi Nuclear hormone receptor-like 1 0.0255 0.3325 0.8237
Brugia malayi serine/threonine-protein kinase plk-2 0.0092 0.0723 0.1293
Toxoplasma gondii hypothetical protein 0.0081 0.0546 0.5
Echinococcus granulosus gamma secretase subunit aph 1 0.0296 0.3986 0.3838
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0284 0.3804 1
Schistosoma mansoni hypothetical protein 0.0165 0.1891 0.1891
Schistosoma mansoni carbonic anhydrase-related 0.0081 0.0546 0.0546
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0172 0.2006 0.2006
Echinococcus multilocularis thyroid hormone receptor alpha 0.0144 0.1553 0.1346
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0092 0.0723 0.0496
Echinococcus granulosus geminin 0.0165 0.1891 0.1693
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0203 0.2494 0.6018
Trypanosoma cruzi Aph-1 protein, putative 0.0115 0.1097 0.2909
Schistosoma mansoni hypothetical protein 0.0081 0.0546 0.0546
Brugia malayi Nuclear hormone receptor-like 1 0.0245 0.3175 0.7836
Echinococcus multilocularis gamma secretase subunit aph 1 0.0296 0.3986 0.3838
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0308 0.4175 1
Echinococcus multilocularis microtubule associated protein 2 0.0672 1 1
Loa Loa (eye worm) hypothetical protein 0.0081 0.0546 0.082
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.0308 0.4175 1
Schistosoma mansoni thyroid hormone receptor 0.0144 0.1553 0.1553
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.0308 0.4175 1
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.0296 0.3986 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0239 0.0239
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0081 0.0546 0.082
Loa Loa (eye worm) carbonic anhydrase 3 0.0172 0.2006 0.4717
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0172 0.2006 1
Trypanosoma brucei Aph-1 protein, putative 0.0115 0.1097 0.2909
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0081 0.0546 0.082
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0124 0.1235 0.102
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0172 0.2006 0.4717
Leishmania major carbonic anhydrase-like protein 0.0172 0.2006 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0239 0.0239
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0284 0.3804 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0284 0.3804 1
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0139 0.1476 0.5
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0081 0.0546 0.082
Schistosoma mansoni thyroid hormone receptor 0.0144 0.1553 0.1553
Echinococcus granulosus carbonic anhydrase 0.0081 0.0546 0.0315
Brugia malayi gamma-secretase subunit aph-1 0.0296 0.3986 1
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0172 0.2006 0.4717
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0284 0.3804 1
Onchocerca volvulus 0.0231 0.2942 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0245 0.3175 0.7836
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0284 0.3804 1
Brugia malayi Nuclear hormone receptor-like 1 0.0245 0.3175 0.7836
Trypanosoma cruzi Aph-1 protein, putative 0.0115 0.1097 0.2909
Loa Loa (eye worm) hypothetical protein 0.0081 0.0546 0.082
Schistosoma mansoni microtubule-associated protein tau 0.0672 1 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0239 0.0239
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0284 0.3804 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0284 0.3804 1
Echinococcus multilocularis geminin 0.0165 0.1891 0.1693
Chlamydia trachomatis oxoacyl-ACP synthase III 0.0308 0.4175 0.5
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0172 0.2006 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0239 0.0239
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0081 0.0546 0.082
Giardia lamblia Fructose-bisphosphate aldolase 0.0284 0.3804 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0284 0.3804 1
Schistosoma mansoni serine/threonine protein kinase 0.0092 0.0723 0.0723

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 720 nM Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA ChEMBL. 17606371
IC50 (binding) = 720 nM Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA ChEMBL. 17606371

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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