TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 356.871 | Formula: C15H21ClN4O2S
H donors: 3 H acceptors: 3 LogP: 2.38 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(cc1)CNS(=O)(=O)NCCCCCc1c[nH]cn1
InChi: 1S/C15H21ClN4O2S/c16-14-7-5-13(6-8-14)10-20-23(21,22)19-9-3-1-2-4-15-11-17-12-18-15/h5-8,11-12,19-20H,1-4,9-10H2,(H,17,18)
InChiKey: SDLVUSNEJGKREP-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

Species	Target name	Source	Bibliographic reference
Cavia porcellus	Histamine H3 receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	hypothetical protein	Histamine H3 receptor	445 aa	386 aa	23.1 %
Echinococcus granulosus	biogenic amine 5HT receptor	Histamine H3 receptor	445 aa	412 aa	23.8 %
Echinococcus multilocularis	neuropeptides capa receptor	Histamine H3 receptor	445 aa	441 aa	20.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Plasmodium vivax	chorismate synthase	0.1959	0.5528	0.5
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0185	0.045	0.1515
Trichomonas vaginalis	conserved hypothetical protein	0.0039	0.0032	0.0266
Echinococcus granulosus	serine:threonine protein kinase mig 15	0.3463	0.9834	0.9834
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0062	0.0098	0.1803
Loa Loa (eye worm)	hypothetical protein	0.0102	0.0212	0.0216
Echinococcus granulosus	protein kinase	0.2451	0.6938	0.6938
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0147	0.0341	0.7477
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0062	0.0098	0.1803
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0137	0.0314	0.684
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0185	0.045	1
Schistosoma mansoni	hypothetical protein	0.1024	0.2852	0.2852
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0147	0.0341	0.7477
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.0116	0.0116
Echinococcus multilocularis	Smad4	0.0033	0.0015	0.0015
Echinococcus multilocularis	GTPase activating Rap:RanGAP domain 3	0.1024	0.2852	0.2852
Echinococcus multilocularis	serine:threonine protein kinase MRCK beta	0.1037	0.2888	0.2888
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.0116	0.0116
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0021	0.0021
Brugia malayi	MH2 domain containing protein	0.0033	0.0015	0.0016
Loa Loa (eye worm)	RNA binding protein	0.0068	0.0116	0.0118
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0062	0.0098	0.0098
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0062	0.0098	0.0273
Mycobacterium tuberculosis	Probable chorismate synthase AroF (5-enolpyruvylshikimate-3-phosphate phospholyase)	0.0966	0.2686	0.5
Schistosoma mansoni	hypothetical protein	0.0035	0.0021	0.0021
Echinococcus granulosus	mothers against decapentaplegic 5	0.0033	0.0015	0.0015
Echinococcus granulosus	Serine/threonine-protein kinase Genghis Khan	0.1037	0.2888	0.2888
Schistosoma mansoni	hypothetical protein	0.0145	0.0335	0.0335
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0035	0.0021	0.0021
Schistosoma mansoni	Smad4	0.0033	0.0015	0.0015
Loa Loa (eye worm)	phosphatidylinositol 3	0.0185	0.045	0.0457
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0185	0.045	0.045
Brugia malayi	RNA recognition motif domain containing protein	0.0068	0.0116	0.0118
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0185	0.045	0.1515
Loa Loa (eye worm)	Smad1	0.0033	0.0015	0.0016
Brugia malayi	Temporarily assigned gene name protein 59	0.1024	0.2852	0.289
Brugia malayi	Protein kinase domain containing protein	0.1037	0.2888	0.2926
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0068	0.0116	0.0118
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0185	0.045	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0062	0.0098	0.0273
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.1037	0.2888	0.2888
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0035	0.0021	0.0021
Echinococcus granulosus	smad	0.0033	0.0015	0.0015
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0185	0.045	1
Brugia malayi	MH2 domain containing protein	0.0033	0.0015	0.0016
Schistosoma mansoni	serine/threonine protein kinase	0.1037	0.2888	0.2888
Trichomonas vaginalis	PIKK family atypical protein kinase	0.01	0.0206	0.4327
Brugia malayi	hypothetical protein	0.0145	0.0335	0.0339
Schistosoma mansoni	protein kinase	0.1037	0.2888	0.2888
Trichomonas vaginalis	PIKK family atypical protein kinase	0.012	0.0264	0.5673
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0137	0.0314	0.684
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0147	0.0341	0.7477
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0051	0.0067	0.0069
Trichomonas vaginalis	PIKK family atypical protein kinase	0.011	0.0237	0.5037
Schistosoma mansoni	rap gtpase-activating protein	0.1024	0.2852	0.2852
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0137	0.0314	0.684
Loa Loa (eye worm)	phosphatidylinositol 3	0.0062	0.0098	0.01
Echinococcus granulosus	mitogen activated protein kinase kinase kinase	0.1037	0.2888	0.2888
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0062	0.0098	0.1803
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0185	0.045	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0486	0.1313	0.1335
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0062	0.0098	0.0099
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0051	0.0067	0.0068
Loa Loa (eye worm)	STE/STE20/KHS protein kinase	0.1037	0.2888	0.2937
Loa Loa (eye worm)	hypothetical protein	0.1024	0.2852	0.29
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0185	0.045	0.0456
Echinococcus granulosus	GTPase activating Rap:RanGAP domain 3	0.1024	0.2852	0.2852
Entamoeba histolytica	hypothetical protein	0.0145	0.0335	0.7323
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.0116	0.0116
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0087	0.0171	0.053
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0062	0.0098	0.0098
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0.0234	0.4963
Loa Loa (eye worm)	transcription factor SMAD2	0.0486	0.1313	0.1335
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0185	0.045	0.045
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0124	0.0275	0.594
Loa Loa (eye worm)	hypothetical protein	0.1024	0.2852	0.29
Echinococcus granulosus	serine protein kinase ATM	0.0035	0.0021	0.0021
Schistosoma mansoni	transcription factor LCR-F1	0.0145	0.0335	0.0335
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0062	0.0098	0.0273
Echinococcus granulosus	Smad4	0.0033	0.0015	0.0015
Trichomonas vaginalis	PIKK family atypical protein kinase	0.005	0.0063	0.0976
Trichomonas vaginalis	PIKK family atypical protein kinase	0.011	0.0237	0.5037
Echinococcus multilocularis	tar DNA binding protein	0.0068	0.0116	0.0116
Mycobacterium ulcerans	chorismate synthase	0.1959	0.5528	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0137	0.0314	0.684
Loa Loa (eye worm)	TAR-binding protein	0.0068	0.0116	0.0118
Trichomonas vaginalis	PIKK family atypical protein kinase	0.01	0.0206	0.4316
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0039	0.0032	0.0021
Trichomonas vaginalis	PIKK family atypical protein kinase	0.01	0.0206	0.4327
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0051	0.0067	0.0068
Loa Loa (eye worm)	hypothetical protein	0.3463	0.9834	1
Schistosoma mansoni	smad	0.0033	0.0015	0.0015
Trypanosoma cruzi	Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative	0.1024	0.2852	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0021	0.0021
Toxoplasma gondii	chorismate synthase, putative	0.1959	0.5528	1
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0185	0.045	1
Entamoeba histolytica	hypothetical protein	0.0145	0.0335	0.7323
Trypanosoma cruzi	Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative	0.1024	0.2852	1
Echinococcus granulosus	mitogen activated protein kinase kinase kinase	0.1037	0.2888	0.2888
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0033	0.0015	0.0015
Loa Loa (eye worm)	MH2 domain-containing protein	0.0033	0.0015	0.0016
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0145	0.0335	0.0335
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0033	0.0015	0.0015
Echinococcus granulosus	Vam6:Vps39 protein	0.1024	0.2852	0.2852
Brugia malayi	hypothetical protein	0.1024	0.2852	0.289
Mycobacterium leprae	Chorismate synthase AroF (5-enolpyruvylshikimate-3-phosphate phospholyase).	0.0966	0.2686	0.5
Schistosoma mansoni	cellular tumor antigen P53	0.0102	0.0212	0.0212
Trichomonas vaginalis	PIKK family atypical protein kinase	0.01	0.0206	0.4327
Schistosoma mansoni	smad1 5 8 and	0.0033	0.0015	0.0015
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0158	0.0372	0.8197
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0032	0.0033
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0137	0.0314	0.684
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0077	0.014	0.0423
Chlamydia trachomatis	chorismate synthase	0.1959	0.5528	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0062	0.0098	0.1803
Brugia malayi	probable protein kinase	0.3475	0.987	1
Brugia malayi	Smad1	0.0033	0.0015	0.0016
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0067	0.0069
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0185	0.045	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.01	0.0206	0.4316
Schistosoma mansoni	protein kinase	0.2451	0.6938	0.6938
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0185	0.045	0.1515
Schistosoma mansoni	protein kinase	0.3475	0.987	0.987
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0147	0.0341	0.7477
Echinococcus multilocularis	smad	0.0033	0.0015	0.0015
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0062	0.0098	0.0098
Trypanosoma cruzi	target of rapamycin kinase 3	0.0147	0.0342	0.1134
Onchocerca volvulus		0.1024	0.2852	1
Loa Loa (eye worm)	hypothetical protein	0.1024	0.2852	0.29
Echinococcus multilocularis	microtubule associated protein 2	0.3521	1	1
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0147	0.0342	0.1134
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0137	0.0314	0.684
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0137	0.0314	0.0533
Trichomonas vaginalis	PIKK family atypical protein kinase	0.01	0.0206	0.4327
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0033	0.0015	0.0015
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0028	0.0029
Schistosoma mansoni	smad1 5 8 and	0.0033	0.0015	0.0015
Onchocerca volvulus		0.0102	0.0212	0.0745
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0035	0.0021	0.0021
Schistosoma mansoni	smad1 5 8 and	0.0033	0.0015	0.0015
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0137	0.0314	0.684
Schistosoma mansoni	vam6/vps39 related	0.1024	0.2852	0.2852
Echinococcus granulosus	tumor protein p63	0.0696	0.1914	0.1914
Entamoeba histolytica	hypothetical protein	0.0145	0.0335	0.7323
Echinococcus granulosus	tar DNA binding protein	0.0068	0.0116	0.0116
Schistosoma mansoni	mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3	0.1024	0.2852	0.2852
Trypanosoma brucei	Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative	0.1024	0.2852	1
Loa Loa (eye worm)	MH1 domain-containing protein	0.0033	0.0015	0.0016
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0185	0.045	0.045
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.0021	0.0021
Echinococcus multilocularis	tumor protein p63	0.0696	0.1914	0.1914
Brugia malayi	RNA binding protein	0.0068	0.0116	0.0118
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0185	0.045	1
Entamoeba histolytica	hypothetical protein	0.0145	0.0335	0.7323
Schistosoma mansoni	microtubule-associated protein tau	0.3521	1	1
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0147	0.0342	0.6934
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0147	0.0341	0.7477
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0035	0.0021	0.0021
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0.0234	0.4963
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0062	0.0098	0.0273
Brugia malayi	MH2 domain containing protein	0.0486	0.1313	0.133
Loa Loa (eye worm)	STE/STE20/MSN protein kinase	0.2451	0.6938	0.7055
Brugia malayi	MH1 domain containing protein	0.0033	0.0015	0.0016
Echinococcus multilocularis		0.2451	0.6938	0.6938
Schistosoma mansoni	mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3	0.1024	0.2852	0.2852
Trichomonas vaginalis	PIKK family atypical protein kinase	0.01	0.0206	0.4316
Brugia malayi	MH1 domain containing protein	0.0033	0.0015	0.0016
Schistosoma mansoni	serine/threonine protein kinase	0.1037	0.2888	0.2888
Plasmodium falciparum	chorismate synthase	0.1959	0.5528	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.0116	0.0116
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0185	0.045	0.1515
Giardia lamblia	GTOR	0.0185	0.045	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.011	0.0237	0.5037
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.1037	0.2888	0.2888
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0062	0.0098	0.1803
Echinococcus multilocularis	serine protein kinase ATM	0.0035	0.0021	0.0021
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.0116	0.0116
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0035	0.0021	0.0021
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0033	0.0015	0.0015
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0145	0.0335	0.0335
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0035	0.0021	0.0021
Brugia malayi	TAR-binding protein	0.0068	0.0116	0.0118

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= -8.23	Ability to displace [3H]-R-alpha-methylhistamine from histamine H3 receptor in guinea pig ileum longitudinal muscle myenteric plexus(LMMP) membranes	ChEMBL.	10560733
Log Ki (binding)	= 8.23	Ability to displace [3H]-R-alpha-methylhistamine from histamine H3 receptor in guinea pig ileum longitudinal muscle myenteric plexus(LMMP) membranes	ChEMBL.	10560733
pKB (functional)	= 8.2	Inhibition of neurogenic contractions in guinea pig ileum mediated by histamine H3 receptors	ChEMBL.	10560733
pKB (functional)	= 8.2	Inhibition of neurogenic contractions in guinea pig ileum mediated by histamine H3 receptors	ChEMBL.	10560733

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: CHEMBL105748

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 172492