TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 369.52 | Formula: C22H27NO2S
H donors: 0 H acceptors: 2 LogP: 4.16 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=S(=O)(C1(CCC1)CCN1CCC(C1)c1ccccc1)c1ccccc1
InChi: 1S/C22H27NO2S/c24-26(25,21-10-5-2-6-11-21)22(13-7-14-22)15-17-23-16-12-20(18-23)19-8-3-1-4-9-19/h1-6,8-11,20H,7,12-18H2
InChiKey: XFZMDEYTXRAASF-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

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0145	0.1051	0.2573
Mycobacterium tuberculosis	Possible zinc-containing alcohol dehydrogenase NAD dependent AdhB	0.0063	0.0401	0.0391
Onchocerca volvulus		0.0024	0.0094	0.0591
Onchocerca volvulus		0.0024	0.0094	0.0591
Brugia malayi	Carboxylesterase family protein	0.0145	0.1051	1
Schistosoma mansoni	carbonic anhydrase	0.0527	0.4085	1
Onchocerca volvulus		0.0024	0.0094	0.0591
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0267	0.2536
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0127	0.0909	0.8651
Schistosoma mansoni	carbonic anhydrase-related	0.0029	0.013	0.0317
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0094	0.0895
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0029	0.013	0.1234
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0024	0.0094	0.023
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0267	0.2536
Loa Loa (eye worm)	alcohol dehydrogenase class III	0.0072	0.0471	0.448
Onchocerca volvulus		0.0024	0.0094	0.0591
Loa Loa (eye worm)	hypothetical protein	0.0029	0.013	0.1234
Loa Loa (eye worm)	hypothetical protein	0.0145	0.1051	1
Mycobacterium ulcerans	zinc-dependent alcohol dehydrogenase	0.0072	0.0471	0.038
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0029	0.013	0.1234
Mycobacterium ulcerans	zinc-type alcohol dehydrogenase AdhD	0.0072	0.0471	0.038
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0127	0.0909	0.8651
Mycobacterium tuberculosis	Beta-carbonic anhydrase CanB	0.027	0.2043	0.2478
Schistosoma mansoni	hypothetical protein	0.0029	0.013	0.0317
Loa Loa (eye worm)	carboxylesterase	0.0024	0.0094	0.0895
Echinococcus multilocularis	acetylcholinesterase	0.0145	0.1051	1
Brugia malayi	Carboxylesterase family protein	0.0024	0.0094	0.0895
Loa Loa (eye worm)	carbonic anhydrase 3	0.0127	0.0909	0.8651
Mycobacterium leprae	CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)	0.0527	0.4085	1
Mycobacterium ulcerans	zinc-dependent alcohol dehydrogenase AdhE2	0.0072	0.0471	0.038
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0024	0.0094	0.023
Schistosoma mansoni	carbonic anhydrase	0.0029	0.013	0.0317
Schistosoma mansoni	gliotactin	0.0024	0.0094	0.023
Mycobacterium ulcerans	transmembrane carbonic anhydrase, SulP	0.0034	0.0169	0.0076
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0127	0.0909	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0267	0.2536
Echinococcus multilocularis	carbonic anhydrase	0.0029	0.013	0.1234
Echinococcus multilocularis	carbonic anhydrase II	0.0127	0.0909	0.8651
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0029	0.013	0.1234
Mycobacterium tuberculosis	Beta-carbonic anhydrase	0.1015	0.7958	1
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0024	0.0094	0.023
Loa Loa (eye worm)	hypothetical protein	0.0145	0.1051	1
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0127	0.0909	0.2226
Mycobacterium ulcerans	zinc-containing alcohol dehydrogenase NAD-dependent AdhB	0.0072	0.0471	0.038
Echinococcus granulosus	carbonic anhydrase	0.0029	0.013	0.1234
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0094	0.0895
Entamoeba histolytica	carbonic anhydrase, putative	0.0527	0.4085	0.5
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.0267	0.2536
Trichomonas vaginalis	conserved hypothetical protein	0.1272	1	1
Mycobacterium ulcerans	carbonic anhydrase	0.0527	0.4085	0.4029
Mycobacterium ulcerans	integral membrane transporter	0.0034	0.0169	0.0076
Echinococcus multilocularis	para nitrobenzyl esterase	0.0024	0.0094	0.0895
Echinococcus multilocularis	carbonic anhydrase	0.0029	0.013	0.1234
Schistosoma mansoni	acetylcholinesterase	0.0024	0.0094	0.023
Echinococcus granulosus	BC026374 protein S09 family	0.0024	0.0094	0.0895
Mycobacterium tuberculosis	Probable zinc-type alcohol dehydrogenase (E subunit) AdhE1	0.0063	0.0401	0.0391
Echinococcus granulosus	acetylcholinesterase	0.0145	0.1051	1
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0024	0.0094	0.0895
Mycobacterium tuberculosis	Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase)	0.0503	0.3895	0.4834
Loa Loa (eye worm)	carboxylesterase	0.0145	0.1051	1
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0094	0.0895
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0127	0.0909	0.2226
Echinococcus multilocularis	carbonic anhydrase	0.0029	0.013	0.1234
Echinococcus granulosus	carbonic anhydrase II	0.0127	0.0909	0.8651
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0094	0.0895
Echinococcus granulosus	carbonic anhydrase	0.0029	0.013	0.1234
Onchocerca volvulus		0.0213	0.1591	1
Brugia malayi	Carboxylesterase family protein	0.0024	0.0094	0.0895
Echinococcus granulosus	carboxylesterase 5A	0.0145	0.1051	1
Brugia malayi	Carboxylesterase family protein	0.0024	0.0094	0.0895
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0024	0.0094	0.0895
Schistosoma mansoni	carbonic anhydrase-related	0.0029	0.013	0.0317
Echinococcus multilocularis	neuroligin	0.0024	0.0094	0.0895
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0094	0.0895
Brugia malayi	Carboxylesterase family protein	0.0024	0.0094	0.0895
Mycobacterium leprae	Probable transmembrane transport protein	0.0246	0.1854	0.3827
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0127	0.0909	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0267	0.0653
Loa Loa (eye worm)	carboxylesterase	0.0024	0.0094	0.0895
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0024	0.0094	0.023
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0024	0.0094	0.0895
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0127	0.0909	0.8651
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0029	0.013	0.1234
Echinococcus granulosus	carbonic anhydrase	0.0029	0.013	0.1234
Mycobacterium ulcerans	zinc-containing alcohol dehydrogenase NAD dependent AdhB	0.0072	0.0471	0.038
Onchocerca volvulus		0.0024	0.0094	0.0591
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0267	0.0653
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0029	0.013	0.1234
Echinococcus granulosus	neuroligin	0.0024	0.0094	0.0895
Chlamydia trachomatis	sulfate transporter	0.0034	0.0169	0.5
Mycobacterium tuberculosis	Probable conserved transmembrane protein	0.0246	0.1854	0.2238
Echinococcus granulosus	acetylcholinesterase	0.0145	0.1051	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.013	0.1234
Onchocerca volvulus	Putative alcohol dehydrogenase	0.0072	0.0471	0.2959
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0094	0.0895
Mycobacterium tuberculosis	Probable zinc-type alcohol dehydrogenase AdhD (aldehyde reductase)	0.0072	0.0471	0.0479
Loa Loa (eye worm)	acetylcholinesterase 1	0.0145	0.1051	1
Schistosoma mansoni	BC026374 protein (S09 family)	0.0024	0.0094	0.023
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0267	0.2536
Trichomonas vaginalis	conserved hypothetical protein	0.1272	1	1
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0094	0.0895
Trypanosoma brucei	carbonic anhydrase-like protein	0.0127	0.0909	1
Brugia malayi	Alcohol dehydrogenase class III	0.0072	0.0471	0.448
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.0267	0.2536
Loa Loa (eye worm)	hypothetical protein	0.0029	0.013	0.1234
Plasmodium falciparum	inorganic anion exchanger, inorganic anion antiporter	0.0034	0.0169	1
Brugia malayi	Carboxylesterase family protein	0.0145	0.1051	1
Echinococcus multilocularis	carboxylesterase 5A	0.0145	0.1051	1
Echinococcus multilocularis	acetylcholinesterase	0.0145	0.1051	1
Schistosoma mansoni	alcohol dehydrogenase	0.0072	0.0471	0.1153
Schistosoma mansoni	carbonic anhydrase-related	0.0029	0.013	0.0317
Echinococcus granulosus	para nitrobenzyl esterase	0.0024	0.0094	0.0895
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0029	0.013	0.1234
Leishmania major	carbonic anhydrase family protein, putative	0.0527	0.4085	1
Onchocerca volvulus	Putative sulfate transporter	0.0213	0.1591	1
Mycobacterium ulcerans	transmembrane carbonic anhydrase, SulP	0.0034	0.0169	0.0076
Plasmodium vivax	sulfate transporter, putative	0.0034	0.0169	0.5
Toxoplasma gondii	inorganic anion transporter, sulfate permease (SulP) family protein	0.0034	0.0169	0.1153
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0267	0.0653
Brugia malayi	hypothetical protein	0.0024	0.0094	0.0895
Toxoplasma gondii	Zn-containing alcohol dehydrogenase	0.0072	0.0471	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 53 /nM	Displacement of [3H]5-HT from the cloned human 5-HT7 receptor expressed in CHO cells	ChEMBL.	16337790
Ki (binding)	= 53 /nM	Displacement of [3H]5-HT from the cloned human 5-HT7 receptor expressed in CHO cells	ChEMBL.	16337790

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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Detailed information for compound 354526