TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 493.082 | Formula: C24H29ClN2O3S2
H donors: 1 H acceptors: 2 LogP: 5.03 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(s1)S(=O)(=O)NC1[C@@H]2CC[C@H]1Cc1c(C2)cc(cc1)/C=C/CN1CCOCC1
InChi: 1S/C24H29ClN2O3S2/c25-22-7-8-23(31-22)32(28,29)26-24-19-5-6-20(24)16-21-14-17(3-4-18(21)15-19)2-1-9-27-10-12-30-13-11-27/h1-4,7-8,14,19-20,24,26H,5-6,9-13,15-16H2/b2-1+/t19-,20+,24?/m0/s1
InChiKey: JLUUIRBCSWTDEQ-CGRHSAIXSA-N

Network

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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

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Clustering layers

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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	presenilin enhancer gamma secretase subunit		References
Homo sapiens	presenilin 1		References
Homo sapiens	APH1B gamma secretase subunit	Starlite/ChEMBL	References
Homo sapiens	nicastrin		References
Homo sapiens	presenilin 2		References
Homo sapiens	APH1A gamma secretase subunit		References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	Nicastrin	Get druggable targets OG5_131095	All targets in OG5_131095
Leishmania infantum	presenilin-like aspartic peptidase, putative,presenilin-like aspartic peptidase, clan AD, family A22A, putative	Get druggable targets OG5_128959	All targets in OG5_128959
Trichomonas vaginalis	Clan AD, family A22, presenilin-like aspartic peptidase	Get druggable targets OG5_128959	All targets in OG5_128959
Echinococcus multilocularis	gamma secretase subunit aph 1	Get druggable targets OG5_130831	All targets in OG5_130831
Brugia malayi	gamma-secretase subunit pen-2	Get druggable targets OG5_132844	All targets in OG5_132844
Echinococcus granulosus	Nicastrin	Get druggable targets OG5_131095	All targets in OG5_131095
Trichomonas vaginalis	Nicastrin precursor, putative	Get druggable targets OG5_131095	All targets in OG5_131095
Trypanosoma cruzi	presenilin-like aspartic peptidase, putative	Get druggable targets OG5_128959	All targets in OG5_128959
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131095	All targets in OG5_131095
Trichomonas vaginalis	Clan AD, family A22, presenilin-like aspartic peptidase	Get druggable targets OG5_128959	All targets in OG5_128959
Trypanosoma brucei gambiense	presenilin-like aspartic peptidase, putative,presenilin-like aspartic peptidase, clan AD, family A22A, putative	Get druggable targets OG5_128959	All targets in OG5_128959
Schistosoma mansoni	gamma-secretase subunit aph-1	Get druggable targets OG5_130831	All targets in OG5_130831
Echinococcus multilocularis	Nicastrin	Get druggable targets OG5_131095	All targets in OG5_131095
Echinococcus granulosus	gamma secretase subunit aph 1	Get druggable targets OG5_130831	All targets in OG5_130831
Schistosoma mansoni	subfamily A22A unassigned peptidase (A22 family)	Get druggable targets OG5_128959	All targets in OG5_128959
Leishmania braziliensis	presenilin-like aspartic peptidase, putative,presenilin-like aspartic peptidase, clan AD, family A22A, putative	Get druggable targets OG5_128959	All targets in OG5_128959
Echinococcus granulosus	presenilin enhancer 2	Get druggable targets OG5_132844	All targets in OG5_132844
Trypanosoma brucei	presenilin-like aspartic peptidase, putative	Get druggable targets OG5_128959	All targets in OG5_128959
Brugia malayi	Presenilin family protein	Get druggable targets OG5_128959	All targets in OG5_128959
Loa Loa (eye worm)	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
Schistosoma mansoni	hypothetical protein	Get druggable targets OG5_131095	All targets in OG5_131095
Leishmania major	presenilin-like aspartic peptidase, putative,presenilin-like aspartic peptidase, clan AD, family A22A, putative	Get druggable targets OG5_128959	All targets in OG5_128959
Echinococcus multilocularis	presenilin enhancer 2	Get druggable targets OG5_132844	All targets in OG5_132844
Brugia malayi	hypothetical protein	Get druggable targets OG5_131095	All targets in OG5_131095
Echinococcus multilocularis	presenilin	Get druggable targets OG5_128959	All targets in OG5_128959
Brugia malayi	gamma-secretase subunit aph-1	Get druggable targets OG5_130831	All targets in OG5_130831
Trypanosoma cruzi	presenilin-like aspartic peptidase, putative	Get druggable targets OG5_128959	All targets in OG5_128959
Trichomonas vaginalis	Clan AD, family A22, presenilin-like aspartic peptidase	Get druggable targets OG5_128959	All targets in OG5_128959
Echinococcus granulosus	presenilin	Get druggable targets OG5_128959	All targets in OG5_128959
Schistosoma japonicum	ko:K04505 presenilin-1, putative	Get druggable targets OG5_128959	All targets in OG5_128959
Entamoeba histolytica	presenilin 1 peptidase, putative	Get druggable targets OG5_128959	All targets in OG5_128959
Brugia malayi	hypothetical protein	Get druggable targets OG5_131095	All targets in OG5_131095
Trypanosoma congolense	presenilin-like aspartic peptidase, putative	Get druggable targets OG5_128959	All targets in OG5_128959
Schistosoma japonicum	ko:K06171 nicastrin, putative	Get druggable targets OG5_131095	All targets in OG5_131095
Leishmania donovani	presenilin-like aspartic peptidase, putative	Get druggable targets OG5_128959	All targets in OG5_128959
Leishmania mexicana	presenilin-like aspartic peptidase, putative,presenilin-like aspartic peptidase, clan AD, family A22A, putative	Get druggable targets OG5_128959	All targets in OG5_128959
Loa Loa (eye worm)	gamma-secretase subunit pen-2	Get druggable targets OG5_132844	All targets in OG5_132844
Trichomonas vaginalis	Nicastrin precursor, putative	Get druggable targets OG5_131095	All targets in OG5_131095

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	oxalate:formate antiporter	presenilin enhancer gamma secretase subunit	101 aa	98 aa	29.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0015	0.0061	0.006
Echinococcus granulosus	Nicastrin	0.0121	0.1031	0.103
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0098	0.0822	0.0822
Brugia malayi	Latrophilin receptor protein 2	0.0015	0.0061	0.0061
Brugia malayi	gamma-secretase subunit aph-1	0.0592	0.5348	0.5348
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0985	0.8961	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0015	0.0061	0.006
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.1099	1	1
Schistosoma mansoni	subfamily A22A unassigned peptidase (A22 family)	0.0248	0.2197	0.2149
Trichomonas vaginalis	Clan AD, family A22, presenilin-like aspartic peptidase	0.0248	0.2197	1
Schistosoma mansoni	cpg binding protein	0.003	0.0194	0.0133
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0028	0.0179	0.0178
Toxoplasma gondii	hypothetical protein	0.007	0.0564	0.0181
Brugia malayi	hypothetical protein	0.0121	0.1031	0.1031
Schistosoma mansoni	phosphoglucomutase	0.0076	0.0616	0.0557
Trypanosoma cruzi	Aph-1 protein, putative	0.0231	0.2036	0.1978
Brugia malayi	hypothetical protein	0.0121	0.1031	0.1031
Schistosoma mansoni	gamma-secretase subunit aph-1	0.0592	0.5348	0.532
Trypanosoma brucei	ribonuclease H1	0.0076	0.0616	0.0332
Echinococcus multilocularis	nicalin	0.0044	0.0329	0.0328
Brugia malayi	Presenilin spe-4	0.0087	0.0718	0.0718
Echinococcus multilocularis	ribonuclease H1	0.0076	0.0616	0.0615
Loa Loa (eye worm)	gamma-secretase subunit aph-1	0.0592	0.5348	0.5348
Brugia malayi	Presenilin family protein	0.0248	0.2197	0.2197
Giardia lamblia	Ribonuclease H	0.0076	0.0616	0.5
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0985	0.8961	1
Loa Loa (eye worm)	presenilin spe-4	0.0087	0.0718	0.0717
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.1099	1	1
Brugia malayi	Presenilin spe-4	0.0087	0.0718	0.0718
Trypanosoma brucei	RNA helicase, putative	0.0284	0.2525	0.2544
Echinococcus granulosus	presenilin enhancer 2	0.0233	0.2058	0.2057
Echinococcus multilocularis	dihydrofolate reductase	0.1099	1	1
Trypanosoma brucei	Presenilin enhancer-2 subunit of gamma secretase, putative	0.007	0.0564	0.0272
Onchocerca volvulus		0.0116	0.0986	1
Schistosoma mansoni	cpg binding protein	0.0028	0.0179	0.0118
Chlamydia trachomatis	dihydrofolate reductase	0.1099	1	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0098	0.0822	0.0821
Echinococcus granulosus	ribonuclease H1	0.0076	0.0616	0.0615
Echinococcus multilocularis	thymidylate synthase	0.0116	0.0986	0.0985
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0224	0.0223
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0985	0.8961	1
Leishmania major	presenilin-like aspartic peptidase, putative,presenilin-like aspartic peptidase, clan AD, family A22A, putative	0.0248	0.2197	0.1945
Echinococcus granulosus	thymidylate synthase	0.0116	0.0986	0.0985
Treponema pallidum	ribonuclease H (rnhA)	0.0076	0.0616	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0098	0.0822	0.0765
Echinococcus multilocularis	presenilin	0.0248	0.2197	0.2197
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.1099	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0098	0.0822	0.0821
Loa Loa (eye worm)	hypothetical protein	0.0121	0.1031	0.103
Schistosoma mansoni	cpg binding protein	0.003	0.0194	0.0133
Trypanosoma cruzi	ribonuclease H1, putative	0.0076	0.0616	0.0332
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.006	0.0468	0.0409
Loa Loa (eye worm)	thymidylate synthase	0.0116	0.0986	0.0985
Echinococcus multilocularis	Nicastrin	0.0121	0.1031	0.103
Echinococcus granulosus	gamma secretase subunit aph 1	0.0592	0.5348	0.5348
Brugia malayi	Dihydrofolate reductase	0.1099	1	1
Echinococcus multilocularis	presenilin enhancer 2	0.0233	0.2058	0.2057
Brugia malayi	Presenilin-like protein At2g29900	0.0087	0.0718	0.0718
Trichomonas vaginalis	Clan AD, family A22, presenilin-like aspartic peptidase	0.0248	0.2197	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0061	0.006
Trypanosoma cruzi	presenilin-like aspartic peptidase, putative	0.0248	0.2197	0.2165
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0048	0.0364	0.0364
Brugia malayi	RNase H family protein	0.0076	0.0616	0.0616
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0985	0.8961	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0048	0.0364	0.0364
Brugia malayi	thymidylate synthase	0.0116	0.0986	0.0986
Echinococcus multilocularis	gamma secretase subunit aph 1	0.0592	0.5348	0.5348
Trichomonas vaginalis	Nicastrin precursor, putative	0.0121	0.1031	0.3407
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0098	0.0822	0.0821
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0098	0.0822	0.0765
Brugia malayi	hypothetical protein	0.0087	0.0718	0.0718
Trichomonas vaginalis	ribonuclease H1, putative	0.0076	0.0616	0.1061
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0015	0.0061	0.0061
Brugia malayi	hypothetical protein	0.0087	0.0718	0.0718
Trichomonas vaginalis	Nicastrin precursor, putative	0.0121	0.1031	0.3407
Schistosoma mansoni	dihydrofolate reductase	0.1099	1	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0364	0.0363
Trypanosoma brucei	presenilin-like aspartic peptidase, putative	0.0248	0.2197	0.2165
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase, putative	0.0055	0.0428	0.0114
Schistosoma mansoni	hypothetical protein	0.0284	0.2525	0.2478
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0098	0.0822	0.0821
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0015	0.0061	0.006
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0098	0.0822	0.0821
Toxoplasma gondii	ribonuclease HI protein	0.0076	0.0616	0.0241
Schistosoma mansoni	phosphoglucomutase	0.0076	0.0616	0.0557
Trypanosoma brucei	Aph-1 protein, putative	0.0231	0.2036	0.1978
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.0116	0.0986	0.0583
Trypanosoma brucei	ingi protein (ORF1)	0.0082	0.0674	0.04
Brugia malayi	RNase H family protein	0.0076	0.0616	0.0616
Onchocerca volvulus	Ribonuclease H1 homolog	0.0076	0.0616	0.5411
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0098	0.0822	0.0765
Echinococcus multilocularis	GPCR, family 2	0.0015	0.0061	0.006
Brugia malayi	hypothetical protein	0.0055	0.0428	0.0428
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0116	0.0986	0.093
Schistosoma mansoni	hypothetical protein	0.0033	0.0224	0.0164
Trypanosoma brucei	retrotransposon hot spot protein 4 (RHS4), interrupted	0.0082	0.0674	0.04
Toxoplasma gondii	hypothetical protein	0.0087	0.0718	0.0361
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0985	0.8961	0.5
Trypanosoma brucei	unspecified product	0.0082	0.0674	0.04
Schistosoma mansoni	hypothetical protein	0.0121	0.1031	0.0975
Brugia malayi	Presenilin spe-4	0.0087	0.0718	0.0718
Trichomonas vaginalis	Clan AD, family A22, presenilin-like aspartic peptidase	0.0248	0.2197	1
Brugia malayi	gamma-secretase subunit pen-2	0.0233	0.2058	0.2058
Echinococcus granulosus	cpg binding protein	0.003	0.0194	0.0193
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0015	0.0061	0.006
Trypanosoma cruzi	Aph-1 protein, putative	0.0231	0.2036	0.1978
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0985	0.8961	0.5
Loa Loa (eye worm)	dihydrofolate reductase	0.1099	1	1
Brugia malayi	hypothetical protein	0.0087	0.0718	0.0718
Echinococcus granulosus	presenilin	0.0248	0.2197	0.2197
Loa Loa (eye worm)	gamma-secretase subunit pen-2	0.0233	0.2058	0.2057
Schistosoma mansoni	phosphoglucomutase	0.0076	0.0616	0.0557
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0224	0.0224
Wolbachia endosymbiont of Brugia malayi	ribonuclease HI	0.0076	0.0616	0.5
Brugia malayi	CXXC zinc finger family protein	0.0028	0.0179	0.0179
Echinococcus granulosus	nicalin	0.0044	0.0329	0.0328
Trypanosoma cruzi	ribonuclease H1, putative	0.0076	0.0616	0.0332
Echinococcus multilocularis	Nicastrin	0.0121	0.1031	0.103
Echinococcus granulosus	GPCR family 2	0.0015	0.0061	0.006
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0048	0.0364	0.0363
Echinococcus multilocularis	cpg binding protein	0.003	0.0194	0.0193
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0015	0.0061	0.006
Leishmania major	ribonuclease H1, putative	0.0076	0.0616	0.0061
Trypanosoma cruzi	presenilin-like aspartic peptidase, putative	0.0248	0.2197	0.2165
Trypanosoma brucei	hypothetical protein, conserved	0.0082	0.0674	0.04
Entamoeba histolytica	presenilin 1 peptidase, putative	0.0248	0.2197	1
Echinococcus granulosus	dihydrofolate reductase	0.1099	1	1
Brugia malayi	RNase H family protein	0.0076	0.0616	0.0616
Trypanosoma brucei	ingi protein (ORF1)	0.0082	0.0674	0.04

Activities

Activity type	Activity value	Assay description	Source	Reference
AUC (ADMET)	= 0.38 uM h	AUC of the compound after administration of 4 (mpk) to rat through oral route	ChEMBL.	16054361
IC50 (binding)	= 1 nM	Inhibitory concentration against gamma-secretase in whole cell SH-SY5Y assay	ChEMBL.	16054361
IC50 (binding)	= 1 nM	Inhibitory concentration against gamma-secretase in whole cell SH-SY5Y assay	ChEMBL.	16054361

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

ChEMBL: CHEMBL194788

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 342355