TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 491.109 | Formula: C25H31ClN2O2S2
H donors: 1 H acceptors: 2 LogP: 6.25 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(s1)S(=O)(=O)NC1C2CCC1Cc1c(C2)cc(cc1)/C=C/CN1CCCCC1
InChi: 1S/C25H31ClN2O2S2/c26-23-10-11-24(31-23)32(29,30)27-25-20-8-9-21(25)17-22-15-18(6-7-19(22)16-20)5-4-14-28-12-2-1-3-13-28/h4-7,10-11,15,20-21,25,27H,1-3,8-9,12-14,16-17H2/b5-4+
InChiKey: ILCUBDGRKATXJR-SNAWJCMRSA-N

Network

Hover on a compound node to display the structore

Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	set domain proteins, putative	0.0252	0.2944	0.3943
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.018	0.201	0.2484
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0419	0.0615
Onchocerca volvulus		0.055	0.6823	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0334	0.4013	0.5612
Trichomonas vaginalis	cGMP-inhibited 3,5-cyclic phosphodiesterase, putative	0.018	0.201	0.2484
Trichomonas vaginalis	conserved hypothetical protein	0.0158	0.1723	0.2036
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.018	0.201	0.2484
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0062	0.0482	0.0707
Brugia malayi	hypothetical protein	0.0113	0.1149	0.1684
Trypanosoma cruzi	hypothetical protein, conserved	0.017	0.1879	0.9349
Loa Loa (eye worm)	hypothetical protein	0.0049	0.031	0.0455
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.017	0.1879	0.2279
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.011	0.0161
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.018	0.201	0.2484
Trichomonas vaginalis	glucosylceramidase, putative	0.0352	0.4247	0.5976
Trichomonas vaginalis	conserved hypothetical protein	0.0158	0.1723	0.2036
Schistosoma mansoni	hypothetical protein	0.0168	0.1856	0.1941
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0088	0.0128
Echinococcus multilocularis	tar DNA binding protein	0.0062	0.0482	0.0398
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.017	0.1879	0.2279
Brugia malayi	3'5'-cyclic nucleotide phosphodiesterase family protein	0.0079	0.0706	0.1035
Brugia malayi	Low molecular weight phosphotyrosine protein phosphatase containing protein	0.055	0.6823	1
Trypanosoma brucei	cAMP-specific phosphodiesterase	0.018	0.201	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0334	0.4013	0.5612
Echinococcus granulosus	geminin	0.0168	0.1856	0.1954
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.055	0.6823	1
Trichomonas vaginalis	cAMP-specific phosphodiesterase, putative	0.018	0.201	0.2484
Plasmodium falciparum	GAF domain-related protein, putative	0.0057	0.0419	1
Schistosoma mansoni	microtubule-associated protein tau	0.0733	0.9198	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0334	0.4013	0.5612
Trichomonas vaginalis	glucosylceramidase, putative	0.0334	0.4013	0.5612
Brugia malayi	Pre-SET motif family protein	0.0221	0.2548	0.3734
Loa Loa (eye worm)	transcription factor SMAD2	0.0244	0.2843	0.4167
Trichomonas vaginalis	cAMP-specific phosphodiesterase, putative	0.0122	0.1266	0.1322
Toxoplasma gondii	hypothetical protein	0.0057	0.0419	0.2434
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.055	0.6823	1
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.018	0.201	0.2484
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.018	0.201	0.2484
Trichomonas vaginalis	glucosylceramidase, putative	0.0509	0.6286	0.9161
Schistosoma mansoni	transcription factor LCR-F1	0.0113	0.1149	0.1165
Schistosoma mansoni	eyes absent homolog	0.0087	0.0809	0.0792
Echinococcus granulosus	histone lysine methyltransferase setb	0.0032	0.0088	0.0017
Trypanosoma cruzi	Aph-1 protein, putative	0.0115	0.1173	0.5839
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.018	0.201	0.2484
Echinococcus granulosus	dual 3'5' cyclic AMP and GMP phosphodiesterase	0.018	0.201	0.2123
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.0122	0.1266	0.63
Loa Loa (eye worm)	RNA binding protein	0.0062	0.0482	0.0707
Loa Loa (eye worm)	hypothetical protein	0.0087	0.0809	0.1186
Echinococcus granulosus	cAMP and cAMP inhibited cGMP 3'5' cyclic	0.0079	0.0706	0.0695
Brugia malayi	RNA binding protein	0.0062	0.0482	0.0707
Trichomonas vaginalis	glucosylceramidase, putative	0.0509	0.6286	0.9161
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0482	0.0433
Trichomonas vaginalis	cone cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.018	0.201	0.2484
Echinococcus multilocularis	microtubule associated protein 2	0.0733	0.9198	0.9191
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.018	0.201	0.2484
Brugia malayi	Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative	0.0079	0.0706	0.1035
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.018	0.201	1
Trichomonas vaginalis	cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative	0.0122	0.1266	0.1322
Trichomonas vaginalis	glucosylceramidase, putative	0.0334	0.4013	0.5612
Echinococcus multilocularis	dual 3',5' cyclic AMP and GMP phosphodiesterase	0.018	0.201	0.1939
Schistosoma mansoni	camp/cgmp cyclic nucleotide phosphodiesterase	0.018	0.201	0.211
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.018	0.201	1
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.018	0.201	0.2484
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0079	0.0706	0.0448
Giardia lamblia	Low molecular weight protein-tyrosine-phosphatase	0.055	0.6823	0.5
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.018	0.201	0.2484
Onchocerca volvulus	Glucosylceramidase homolog	0.0334	0.4013	0.5828
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.055	0.6823	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.031	0.0455
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.018	0.201	0.2484
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.018	0.201	0.2484
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0706	0.1035
Leishmania major	hypothetical protein, conserved	0.017	0.1879	0.9349
Echinococcus multilocularis	cAMP and cAMP inhibited cGMP 3',5' cyclic	0.0079	0.0706	0.0624
Trypanosoma brucei	cAMP-specific phosphodiesterase	0.018	0.201	1
Onchocerca volvulus		0.0252	0.2944	0.4241
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.055	0.6823	1
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.018	0.201	0.2484
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.018	0.201	1
Toxoplasma gondii	hypothetical protein	0.0057	0.0419	0.2434
Trichomonas vaginalis	glucosylceramidase, putative	0.0334	0.4013	0.5612
Trichomonas vaginalis	conserved hypothetical protein	0.0158	0.1723	0.2036
Loa Loa (eye worm)	MH2 domain-containing protein	0.0244	0.2843	0.4167
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.018	0.201	0.2484
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.018	0.201	0.2484
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.055	0.6823	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0509	0.6286	0.9161
Trichomonas vaginalis	cAMP-specific 3,5-cyclic phosphodiesterase, putative	0.018	0.201	0.2484
Schistosoma mansoni	hypothetical protein	0.0168	0.1856	0.1941
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.031	0.0455
Trypanosoma cruzi	hypothetical protein, conserved	0.017	0.1879	0.9349
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0482	0.0433
Schistosoma mansoni	gamma-secretase subunit aph-1	0.0296	0.3519	0.3767
Trichomonas vaginalis	glucosylceramidase, putative	0.0509	0.6286	0.9161
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0358	0.0525
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0113	0.1149	0.118
Schistosoma mansoni	cgmp-dependent 35-cyclic phosphodiesterase	0.0079	0.0706	0.0679
Trichomonas vaginalis	cAMP-specific phosphodiesterase, putative	0.018	0.201	0.2484
Onchocerca volvulus		0.0053	0.0358	0.0402
Echinococcus granulosus	gamma secretase subunit aph 1	0.0296	0.3519	0.3777
Brugia malayi	hypothetical protein	0.0087	0.0809	0.1186
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.055	0.6823	1
Plasmodium vivax	SET domain protein, putative	0.0032	0.0088	0.209
Trichomonas vaginalis	cAMP-specific 3,5-cyclic phosphodiesterase, putative	0.018	0.201	0.2484
Loa Loa (eye worm)	hypothetical protein	0.0033	0.011	0.0161
Echinococcus multilocularis	geminin	0.0168	0.1856	0.1784
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.018	0.201	0.2484
Toxoplasma gondii	GAF domain-containing protein	0.0057	0.0419	0.2434
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0509	0.6286	0.9213
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.018	0.201	0.2484
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.031	0.0455
Mycobacterium leprae	conserved hypothetical protein	0.0057	0.0419	0.5
Echinococcus granulosus	tumor protein p63	0.0359	0.4338	0.4675
Trichomonas vaginalis	conserved hypothetical protein	0.018	0.201	0.2484
Brugia malayi	gamma-secretase subunit aph-1	0.0296	0.3519	0.5158
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.018	0.201	0.2484
Trichomonas vaginalis	cone cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.018	0.201	0.2484
Echinococcus multilocularis	tumor protein p63	0.0359	0.4338	0.4288
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0509	0.6286	0.9213
Schistosoma mansoni	hypothetical protein	0.0113	0.1149	0.1165
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0113	0.1149	0.1071
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.018	0.201	0.2484
Mycobacterium tuberculosis	Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase)	0.038	0.462	1
Trypanosoma brucei	Aph-1 protein, putative	0.0115	0.1173	0.5839
Plasmodium vivax	hypothetical protein, conserved	0.0057	0.0419	1
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.018	0.201	0.2484
Brugia malayi	TAR-binding protein	0.0062	0.0482	0.0707
Toxoplasma gondii	hypothetical protein	0.0158	0.1723	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0509	0.6286	0.9161
Trichomonas vaginalis	glucosylceramidase, putative	0.0352	0.4247	0.5976
Echinococcus multilocularis	gamma secretase subunit aph 1	0.0296	0.3519	0.3462
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0482	0.0433
Trypanosoma brucei	low molecular weight protein tyrosine phosphatase, putative	0.017	0.1879	0.9349
Loa Loa (eye worm)	gamma-secretase subunit aph-1	0.0296	0.3519	0.5158
Loa Loa (eye worm)	phosphotyrosine protein phosphatase	0.055	0.6823	1
Brugia malayi	Pre-SET motif family protein	0.0032	0.0088	0.0128
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.055	0.6823	1
Brugia malayi	MH2 domain containing protein	0.0244	0.2843	0.4167
Mycobacterium ulcerans	phosphotyrosine protein phosphatase PtpA	0.055	0.6823	1
Echinococcus granulosus	microtubule associated protein 2	0.0733	0.9198	1
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0032	0.0088	0.0509
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0221	0.2548	0.3734
Echinococcus granulosus	tar DNA binding protein	0.0062	0.0482	0.0449
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0482	0.0433
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0079	0.0706	0.0448
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.055	0.6823	1
Loa Loa (eye worm)	TAR-binding protein	0.0062	0.0482	0.0707
Trichomonas vaginalis	cAMP/cGMP cyclic nucleotide phosphodiesterase, putative	0.018	0.201	0.2484
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.0079	0.0706	0.0448
Brugia malayi	RNA recognition motif domain containing protein	0.0062	0.0482	0.0707
Schistosoma mansoni	cellular tumor antigen P53	0.0053	0.0358	0.0297
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.018	0.201	0.2484
Schistosoma mansoni	hypothetical protein	0.0033	0.011	0.0024
Loa Loa (eye worm)	hypothetical protein	0.0087	0.0809	0.1186
Trichomonas vaginalis	glucosylceramidase, putative	0.0334	0.4013	0.5612
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0482	0.0433
Trichomonas vaginalis	glucosylceramidase, putative	0.0509	0.6286	0.9161
Trypanosoma cruzi	Aph-1 protein, putative	0.0115	0.1173	0.5839

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 152 nM	Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells	ChEMBL.	15603957
IC50 (functional)	= 152 nM	Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells	ChEMBL.	15603957

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 314106