TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 427.004 | Formula: C20H31ClN4O2S
H donors: 3 H acceptors: 3 LogP: 5.09 Rotable bonds: 15
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(cc1)CNS(=O)(=O)NCCCCCCCCCCc1nc[nH]c1
InChi: 1S/C20H31ClN4O2S/c21-19-12-10-18(11-13-19)15-25-28(26,27)24-14-8-6-4-2-1-3-5-7-9-20-16-22-17-23-20/h10-13,16-17,24-25H,1-9,14-15H2,(H,22,23)
InChiKey: QPAMPWHQHSLCJY-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 multilocularis	neuropeptides capa receptor	Histamine H3 receptor	445 aa	441 aa	20.4 %
Echinococcus granulosus	biogenic amine 5HT receptor	Histamine H3 receptor	445 aa	412 aa	23.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0004	0.0004
Loa Loa (eye worm)	hypothetical protein	0.0167	0.004	0.0042
Schistosoma mansoni	hypothetical protein	0.0196	0.0055	0.0055
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0283	0.0098	0.0098
Entamoeba histolytica	DNA repair and recombination protein RAD52, putative	0.0154	0.0033	0.0535
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0725	0.0317	0.3281
Plasmodium falciparum	plasmepsin III	0.037	0.0141	0.0205
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase, putative	0.203	0.0968	0.1406
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0451	0.0181	0.0263
Brugia malayi	Pepsin A precursor	0.037	0.0141	0.0146
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.037	0.0141	0.0141
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0726	0.0318	0.3287
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.0095	0.0004	0.0004
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0451	0.0181	0.1873
Echinococcus multilocularis	thymidylate synthase	0.4268	0.2081	0.2081
Chlamydia trachomatis	dihydrofolate reductase	1.9452	0.964	0.5
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0167	0.004	0.0058
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.4268	0.2081	0.2159
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0726	0.0318	0.3287
Echinococcus granulosus	dihydrofolate reductase	1.9452	0.964	0.964
Schistosoma mansoni	microsomal glutathione s-transferase	2.0175	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1344	0.0626	0.6468
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.0451	0.0181	0.0263
Plasmodium vivax	aspartyl protease, putative	0.037	0.0141	0.0205
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.037	0.0141	0.0141
Loa Loa (eye worm)	hypothetical protein	0.0283	0.0098	0.0101
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0451	0.0181	0.0263
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0451	0.0181	0.1873
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	0.037	0.0141	0.1458
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1344	0.0626	0.6468
Plasmodium falciparum	plasmepsin VIII, putative	0.037	0.0141	0.0205
Toxoplasma gondii	aspartyl protease	0.037	0.0141	0.0141
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.1344	0.0626	0.0909
Loa Loa (eye worm)	matrixin family protein	0.0121	0.0017	0.0018
Entamoeba histolytica	protein kinase rad3, putative	0.0254	0.0083	0.1332
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0254	0.0083	0.0086
Plasmodium vivax	plasmepsin V, putative	0.037	0.0141	0.0205
Loa Loa (eye worm)	aspartyl protease 6	0.037	0.0141	0.0146
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0999	0.0454	0.4696
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	0.037	0.0141	0.0141
Schistosoma mansoni	cathepsin D (A01 family)	0.037	0.0141	0.0141
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0726	0.0318	0.3287
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0451	0.0181	0.0181
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0558	0.0235	0.0341
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1069	0.0489	0.5053
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0725	0.0317	0.3281
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	1.9452	0.964	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0803	0.0357	0.3685
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0726	0.0318	0.3287
Plasmodium vivax	aspartyl protease, putative	0.037	0.0141	0.0205
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.037	0.0141	0.0141
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1069	0.0489	0.5053
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0254	0.0083	0.0083
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.4268	0.2081	0.2081
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0803	0.0357	0.3685
Toxoplasma gondii	aspartyl protease ASP1	0.037	0.0141	0.0141
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.1344	0.0626	0.0909
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0254	0.0083	0.0083
Brugia malayi	aspartic protease BmAsp-1, identical	0.037	0.0141	0.0146
Trichomonas vaginalis	conserved hypothetical protein	0.0283	0.0098	0.1011
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1344	0.0626	0.6468
Brugia malayi	aspartic protease BmAsp-2, identical	0.037	0.0141	0.0146
Brugia malayi	dihydrofolate reductase family protein	1.9452	0.964	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0254	0.0083	0.0121
Brugia malayi	Matrixin family protein	0.0121	0.0017	0.0018
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.1344	0.0626	0.0909
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.037	0.0141	0.0141
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0795	0.0353	0.3644
Onchocerca volvulus	Matrilysin homolog	0.0117	0.0015	0.0073
Brugia malayi	hypothetical protein	0.037	0.0141	0.0146
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.037	0.0141	0.0141
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1069	0.0489	0.5053
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.037	0.0141	0.0141
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0254	0.0083	0.0121
Schistosoma mansoni	memapsin-2 (A01 family)	0.4793	0.2343	0.2343
Onchocerca volvulus		0.037	0.0141	0.0678
Brugia malayi	hypothetical protein	0.037	0.0141	0.0146
Plasmodium falciparum	plasmepsin I	0.037	0.0141	0.0205
Trichomonas vaginalis	conserved hypothetical protein	0.203	0.0968	1
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.037	0.0141	0.0146
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.1344	0.0626	0.0626
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0451	0.0181	0.0181
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0451	0.0181	0.1873
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1069	0.0489	0.5053
Plasmodium vivax	aspartyl proteinase, putative	0.037	0.0141	0.0205
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0725	0.0317	0.3281
Loa Loa (eye worm)	hypothetical protein	0.037	0.0141	0.0146
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0254	0.0083	0.0083
Brugia malayi	hypothetical protein	0.203	0.0968	0.1004
Trichomonas vaginalis	conserved hypothetical protein	0.0196	0.0055	0.0565
Plasmodium vivax	aspartyl proteinase, putative	0.037	0.0141	0.0205
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0254	0.0083	0.1332
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	1.3915	0.6884	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0167	0.004	0.0415
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0144	0.0028	0.0028
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1069	0.0489	0.5053
Onchocerca volvulus		0.037	0.0141	0.0678
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0254	0.0083	0.0862
Mycobacterium ulcerans	dihydrofolate reductase DfrA	1.9452	0.964	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0999	0.0454	0.4696
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.1344	0.0626	0.0909
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0144	0.0028	0.0028
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.037	0.0141	0.0141
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0254	0.0083	0.0121
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0451	0.0181	0.1873
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0999	0.0454	0.4696
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0999	0.0454	0.4696
Plasmodium falciparum	plasmepsin VII	0.037	0.0141	0.0205
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0361	0.0136	0.1409
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0999	0.0454	0.0454
Brugia malayi	Dihydrofolate reductase	1.9452	0.964	1
Mycobacterium tuberculosis	Hypothetical protein	0.203	0.0968	0.1004
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0451	0.0181	0.0263
Plasmodium falciparum	plasmepsin IX	0.037	0.0141	0.0205
Toxoplasma gondii	FATC domain-containing protein	0.0254	0.0083	0.0083
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.1344	0.0626	1
Toxoplasma gondii	aspartyl protease ASP3	0.037	0.0141	0.0141
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	1.3915	0.6884	1
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.1344	0.0626	0.0626
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.107	0.0489	0.0711
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0254	0.0083	0.0862
Loa Loa (eye worm)	aspartic protease BmAsp-1	0.037	0.0141	0.0146
Trichomonas vaginalis	conserved hypothetical protein	0.0167	0.004	0.0415
Loa Loa (eye worm)	thymidylate synthase	0.4268	0.2081	0.2159
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0872	0.0391	0.4042
Echinococcus granulosus	PIK kinase FAT and Armadillo domain containing protein	0.0196	0.0055	0.0055
Loa Loa (eye worm)	phosphatidylinositol 3	0.1344	0.0626	0.0649
Echinococcus multilocularis	microsomal glutathione S transferase 3	2.0175	1	1
Echinococcus multilocularis	PIK kinase, FAT and Armadillo domain containing protein	0.0196	0.0055	0.0055
Toxoplasma gondii	MAPEG family protein	2.0175	1	1
Plasmodium falciparum	plasmepsin IV	0.037	0.0141	0.0205
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.037	0.0141	0.0141
Giardia lamblia	DNA repair protein RAD52	0.0154	0.0033	0.0535
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.107	0.0489	0.0711
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	1.9452	0.964	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0451	0.0181	0.0188
Giardia lamblia	GTOR	0.1344	0.0626	1
Echinococcus multilocularis	serine protein kinase ATM	0.0254	0.0083	0.0083
Schistosoma mansoni	cathepsin D (A01 family)	0.037	0.0141	0.0141
Echinococcus granulosus	thymidylate synthase	0.4268	0.2081	0.2081
Brugia malayi	FAT domain containing protein	0.0196	0.0055	0.0057
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1147	0.0528	0.5457
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.037	0.0141	0.0141
Plasmodium falciparum	plasmepsin V	0.037	0.0141	0.0205
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0636	0.0273	0.0397
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0999	0.0454	0.4696
Echinococcus granulosus	serine protein kinase ATM	0.0254	0.0083	0.0083
Echinococcus multilocularis	dihydrofolate reductase	1.9452	0.964	0.964
Loa Loa (eye worm)	hypothetical protein	0.0196	0.0055	0.0057
Plasmodium falciparum	plasmepsin X	0.037	0.0141	0.0205
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0999	0.0454	0.4696
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0451	0.0181	0.0188
Plasmodium falciparum	plasmepsin VI	0.037	0.0141	0.0205
Trypanosoma cruzi	target of rapamycin kinase 3	0.107	0.0489	0.0711
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0254	0.0083	0.0862
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.1344	0.0626	0.0626
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0254	0.0083	0.0083
Onchocerca volvulus		0.4268	0.2081	1
Schistosoma mansoni	membrane associated proteins in eicosanoid and glutathione metabolism family member	2.0175	1	1
Brugia malayi	thymidylate synthase	0.4268	0.2081	0.2159
Plasmodium vivax	plasmepsin IV, putative	0.037	0.0141	0.0205
Schistosoma mansoni	dihydrofolate reductase	1.9452	0.964	0.964
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	1.3915	0.6884	1
Toxoplasma gondii	eukaryotic aspartyl protease superfamily protein	0.037	0.0141	0.0141
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0999	0.0454	0.4696
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.1344	0.0626	0.0649
Brugia malayi	Eukaryotic aspartyl protease family protein	0.037	0.0141	0.0146
Leishmania major	dihydrofolate reductase-thymidylate synthase	1.3915	0.6884	1
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.1344	0.0626	1
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.1344	0.0626	0.0909
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0451	0.0181	0.0263
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.1344	0.0626	0.0909
Loa Loa (eye worm)	hypothetical protein	0.037	0.0141	0.0146
Entamoeba histolytica	hypothetical protein	0.0254	0.0083	0.1332
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.037	0.0141	0.0141
Plasmodium vivax	aspartyl protease, putative	0.037	0.0141	0.0205
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0451	0.0181	0.1873
Plasmodium falciparum	plasmepsin II	0.037	0.0141	0.0205
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.4268	0.2081	0.2159
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	1.3915	0.6884	1
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0451	0.0181	0.0181
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.037	0.0141	0.0141
Loa Loa (eye worm)	hypothetical protein	0.037	0.0141	0.0146
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0795	0.0353	0.3644
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0451	0.0181	0.0263
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0803	0.0357	0.3685
Loa Loa (eye worm)	dihydrofolate reductase	1.9452	0.964	1
Loa Loa (eye worm)	hypothetical protein	0.0274	0.0093	0.0097
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0901	0.0406	0.4192
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0254	0.0083	0.0086
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	1.3915	0.6884	0.6884
Loa Loa (eye worm)	hypothetical protein	0.0254	0.0083	0.0086

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= -6.02	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)	= 6.02	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)	< 5	Inhibition of neurogenic contractions in guinea pig ileum mediated by histamine H3 receptors	ChEMBL.	10560733
pKB (functional)	< 5	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: CHEMBL107073

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 175075