TDR Targets

Basic information

Technical information

TDR Targets ID: 1591580
Name: 2-[4-(3-pyrrolidin-1-ylsulfonylbenzoyl)pipera zin-1-yl]sulfonylbenzonitrile
MW: 488.58 | Formula: C22H24N4O5S2
H donors: 0 H acceptors: 6 LogP: 1.35 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1ccccc1S(=O)(=O)N1CCN(CC1)C(=O)c1cccc(c1)S(=O)(=O)N1CCCC1
InChi: 1S/C22H24N4O5S2/c23-17-19-6-1-2-9-21(19)33(30,31)26-14-12-24(13-15-26)22(27)18-7-5-8-20(16-18)32(28,29)25-10-3-4-11-25/h1-2,5-9,16H,3-4,10-15H2
InChiKey: ICJRZQCEUAFVBV-UHFFFAOYSA-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

2-[[4-[oxo-(3-1-pyrrolidinylsulfonylphenyl)methyl]-1-piperazinyl]sulfonyl]benzonitrile
2-[4-(3-pyrrolidin-1-ylsulfonylphenyl)carbonylpiperazin-1-yl]sulfonylbenzonitrile
T5356850

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	malate dehydrogenase, putative	0.0354	0.4277	0.6575
Mycobacterium tuberculosis	Probable malate dehydrogenase Mdh	0.0516	0.6349	1
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0505	0.0761
Trypanosoma cruzi	cytosolic malate dehydrogenase, putative	0.0516	0.6349	1
Echinococcus granulosus	muscleblind protein	0.0174	0.1981	0.1981
Echinococcus granulosus	L lactate dehydrogenase B chain	0.0539	0.6641	0.6641
Schistosoma mansoni	L-lactate dehydrogenase	0.0539	0.6641	0.6641
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.047	0.047
Trichomonas vaginalis	malate dehydrogenase, putative	0.0516	0.6349	1
Schistosoma mansoni	malate dehydrogenase	0.0516	0.6349	0.6349
Loa Loa (eye worm)	malate dehydrogenase	0.0516	0.6349	0.956
Onchocerca volvulus		0.0042	0.03	1
Echinococcus multilocularis	lactate dehydrogenase a	0.0539	0.6641	0.6641
Brugia malayi	Muscleblind-like protein	0.0174	0.1981	0.2984
Echinococcus multilocularis	musashi	0.0031	0.0166	0.0166
Trichomonas vaginalis	malate dehydrogenase, putative	0.0516	0.6349	1
Loa Loa (eye worm)	beta-lactamase	0.0042	0.03	0.0452
Trypanosoma brucei	glycosomal malate dehydrogenase	0.0472	0.5783	0.9065
Plasmodium falciparum	malate dehydrogenase	0.0539	0.6641	1
Loa Loa (eye worm)	hypothetical protein	0.0042	0.03	0.0452
Trypanosoma cruzi	malate dehydrogenase, putative	0.0354	0.4277	0.6575
Schistosoma mansoni	lamin	0.0031	0.0166	0.0166
Leishmania major	malate dehydrogenase, putative	0.0539	0.6641	1
Trypanosoma cruzi	glycosomal malate dehydrogenase, putative	0.0472	0.5783	0.9065
Leishmania major	glycosomal malate dehydrogenase	0.0472	0.5783	0.8647
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0058	0.0505	0.0761
Giardia lamblia	Malate dehydrogenase	0.0516	0.6349	0.5
Echinococcus granulosus	malate dehydrogenase	0.0472	0.5783	0.5783
Trypanosoma cruzi	glycosomal malate dehydrogenase, putative	0.0472	0.5783	0.9065
Brugia malayi	Probable malate dehydrogenase, mitochondrial precursor	0.0472	0.5783	0.8708
Trichomonas vaginalis	malate dehydrogenase, putative	0.0516	0.6349	1
Trichomonas vaginalis	malate dehydrogenase, putative	0.0516	0.6349	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0042	0.03	0.03
Toxoplasma gondii	lactate dehydrogenase LDH2	0.0539	0.6641	1
Echinococcus granulosus	lamin	0.0031	0.0166	0.0166
Echinococcus multilocularis	malate dehydrogenase	0.0472	0.5783	0.5783
Loa Loa (eye worm)	hypothetical protein	0.0042	0.03	0.0452
Onchocerca volvulus		0.0042	0.03	1
Echinococcus multilocularis	lactate dehydrogenase a	0.0539	0.6641	0.6641
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.047	0.047
Schistosoma mansoni	malate dehydrogenase	0.0539	0.6641	0.6641
Trypanosoma brucei	mitochondrial malate dehydrogenase	0.0472	0.5783	0.9065
Loa Loa (eye worm)	intermediate filament protein	0.0031	0.0166	0.025
Echinococcus multilocularis	lamin	0.0031	0.0166	0.0166
Echinococcus granulosus	cytosolic malate dehydrogenase	0.0516	0.6349	0.6349
Chlamydia trachomatis	malate dehydrogenase	0.0516	0.6349	0.5
Wolbachia endosymbiont of Brugia malayi	malate dehydrogenase	0.0539	0.6641	0.5
Trichomonas vaginalis	malate dehydrogenase, putative	0.0516	0.6349	1
Echinococcus multilocularis	muscleblind protein	0.0174	0.1981	0.1981
Brugia malayi	lactate dehydrogenase.	0.0539	0.6641	1
Trichomonas vaginalis	malate and lactate dehydrogenase, putative	0.0516	0.6349	1
Toxoplasma gondii	lactate dehydrogenase LDH1	0.0539	0.6641	1
Schistosoma mansoni	L-lactate dehydrogenase	0.0354	0.4277	0.4277
Brugia malayi	Intermediate filament tail domain containing protein	0.0031	0.0166	0.025
Echinococcus granulosus	lamin dm0	0.0031	0.0166	0.0166
Schistosoma mansoni	lamin	0.0031	0.0166	0.0166
Brugia malayi	latrophilin 2 splice variant baaae	0.004	0.0271	0.0409
Echinococcus multilocularis	lactate dehydrogenase protein	0.0539	0.6641	0.6641
Trichomonas vaginalis	malate dehydrogenase, putative	0.0516	0.6349	1
Schistosoma mansoni	microtubule-associated protein tau	0.0803	1	1
Leishmania major	malate dehydrogenase	0.0472	0.5783	0.8647
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0042	0.03	0.0452
Brugia malayi	intermediate filament protein	0.0031	0.0166	0.025
Echinococcus granulosus	beta LACTamase domain containing family member	0.0042	0.03	0.03
Echinococcus multilocularis	lactate dehydrogenase a	0.0539	0.6641	0.6641
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0166	0.025
Mycobacterium leprae	PROBABLE MALATE DEHYDROGENASE MDH	0.0516	0.6349	1
Brugia malayi	beta-lactamase family protein	0.0042	0.03	0.0452
Echinococcus multilocularis	malate dehydrogenase	0.0472	0.5783	0.5783
Loa Loa (eye worm)	malate dehydrogenase	0.0472	0.5783	0.8708
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.047	0.047
Plasmodium vivax	malate dehydrogenase, putative	0.0539	0.6641	1
Trichomonas vaginalis	malate dehydrogenase, putative	0.0516	0.6349	1
Trichomonas vaginalis	malate and lactate dehydrogenase, putative	0.0516	0.6349	1
Trypanosoma cruzi	cytosolic malate dehydrogenase, putative	0.0516	0.6349	1
Echinococcus multilocularis	muscleblind protein 1	0.0174	0.1981	0.1981
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0058	0.0505	0.0761
Loa Loa (eye worm)	hypothetical protein	0.0042	0.03	0.0452
Loa Loa (eye worm)	hypothetical protein	0.004	0.0271	0.0409
Echinococcus granulosus	cytosolic malate dehydrogenase	0.0516	0.6349	0.6349
Leishmania major	mitochondrial malate dehydrogenase	0.0472	0.5783	0.8647
Echinococcus multilocularis	lamin dm0	0.0031	0.0166	0.0166
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.047	0.0708
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.047	0.047
Echinococcus granulosus	lactate dehydrogenase a	0.0539	0.6641	0.6641
Trichomonas vaginalis	malate dehydrogenase, putative	0.0335	0.4035	0.6176
Loa Loa (eye worm)	hypothetical protein	0.0042	0.03	0.0452
Trichomonas vaginalis	malate dehydrogenase, putative	0.0172	0.1964	0.275
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.047	0.0708
Trichomonas vaginalis	malate and lactate dehydrogenase, putative	0.0516	0.6349	1
Plasmodium falciparum	L-lactate dehydrogenase	0.0539	0.6641	1
Trichomonas vaginalis	malate and lactate dehydrogenase, putative	0.0516	0.6349	1
Trypanosoma cruzi	mitochondrial malate dehydrogenase, putative	0.0472	0.5783	0.9065
Loa Loa (eye worm)	hypothetical protein	0.0539	0.6641	1
Echinococcus multilocularis	cytosolic malate dehydrogenase	0.0516	0.6349	0.6349
Trichomonas vaginalis	malate dehydrogenase, putative	0.0516	0.6349	1
Echinococcus granulosus	lactate dehydrogenase protein	0.0539	0.6641	0.6641
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0159	0.0239
Trichomonas vaginalis	malate dehydrogenase, putative	0.0516	0.6349	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.047	0.047
Loa Loa (eye worm)	hypothetical protein	0.0042	0.03	0.0452
Echinococcus granulosus	lactate dehydrogenase a	0.0539	0.6641	0.6641
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.03	0.03
Brugia malayi	Malate dehydrogenase, cytoplasmic	0.0516	0.6349	0.956
Leishmania major	cytosolic malate dehydrogenase	0.0516	0.6349	0.9539
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0268	0.3177	0.4757
Trypanosoma cruzi	malate dehydrogenase, putative	0.0472	0.5783	0.9065
Onchocerca volvulus		0.0042	0.03	1
Echinococcus granulosus	intermediate filament protein	0.0031	0.0166	0.0166
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.03	0.03
Loa Loa (eye worm)	hypothetical protein	0.0042	0.03	0.0452
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.047	0.047
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0031	0.0166	0.025
Plasmodium vivax	lactate/malate dehydrogenase, putative	0.0354	0.4277	0.6271
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.047	0.047
Schistosoma mansoni	malate dehydrogenase	0.0472	0.5783	0.5783
Mycobacterium ulcerans	malate dehydrogenase	0.0516	0.6349	1
Brugia malayi	beta-lactamase	0.0042	0.03	0.0452
Trichomonas vaginalis	malate dehydrogenase, putative	0.0516	0.6349	1
Echinococcus multilocularis	L lactate dehydrogenase B chain	0.0539	0.6641	0.6641
Schistosoma mansoni	intermediate filament proteins	0.0031	0.0166	0.0166
Echinococcus granulosus	L lactate dehydrogenase	0.0185	0.213	0.213
Echinococcus multilocularis	microtubule associated protein 2	0.0803	1	1
Schistosoma mansoni	hypothetical protein	0.004	0.0271	0.0271
Echinococcus multilocularis	cytosolic malate dehydrogenase	0.0516	0.6349	0.6349
Trypanosoma brucei	cytosolic malate dehydrogenase	0.0516	0.6349	1
Plasmodium vivax	lactate dehydrogenase	0.0539	0.6641	1
Trypanosoma brucei	malate dehydrogenase-related	0.0354	0.4277	0.6575
Echinococcus granulosus	malate dehydrogenase	0.0472	0.5783	0.5783
Leishmania major	malate dehydrogenase, putative	0.0354	0.4277	0.6271
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0042	0.03	0.0452
Schistosoma mansoni	malate dehydrogenase	0.0516	0.6349	0.6349
Loa Loa (eye worm)	hypothetical protein	0.0174	0.1981	0.2984
Entamoeba histolytica	malate dehydrogenase, putative	0.0539	0.6641	1
Echinococcus multilocularis	L lactate dehydrogenase	0.0185	0.213	0.213
Trichomonas vaginalis	malate dehydrogenase, putative	0.0516	0.6349	1
Toxoplasma gondii	malate dehydrogenase MDH	0.0539	0.6641	1
Loa Loa (eye worm)	hypothetical protein	0.0174	0.1981	0.2984
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0058	0.0505	0.0761
Brugia malayi	beta-lactamase family protein	0.0042	0.03	0.0452

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	11.2202 uM	PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	ChEMBL.	No reference
Potency (functional)	95.2834 uM	PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory)	ChEMBL.	No reference

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: CHEMBL1904778

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 1591580