TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 319.508 | Formula: C18H29N3S
H donors: 1 H acceptors: 0 LogP: 2.1 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: C=CCN[C@@H]1CC(=S)N2[C@H](C1)[C@H]1CCCN3[C@H]1[C@H](C2)CCC3
InChi: 1S/C18H29N3S/c1-2-7-19-14-10-16-15-6-4-9-20-8-3-5-13(18(15)20)12-21(16)17(22)11-14/h2,13-16,18-19H,1,3-12H2/t13-,14-,15+,16+,18-/m0/s1
InChiKey: XECDHLGDONPUTH-UJHHCITNSA-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
Echinococcus multilocularis	citrate lyase subunit beta protein	0.0135	0.0427	0.0427
Trypanosoma cruzi	metacaspase 5, putative	0.0136	0.043	0.0003
Trichomonas vaginalis	glutaminase, putative	0.1509	0.9371	1
Echinococcus granulosus	caspase	0.0507	0.285	0.285
Entamoeba histolytica	hexokinase 2	0.1606	1	1
Echinococcus multilocularis	glucose 6 phosphate 1 dehydrogenase	0.1064	0.6477	0.6477
Echinococcus granulosus	caspase 3 apoptosis cysteine peptidase	0.0507	0.285	0.285
Treponema pallidum	hexokinase (hxk)	0.1606	1	1
Loa Loa (eye worm)	hexokinase	0.1606	1	1
Giardia lamblia	Glucose-6-phosphate 1-dehydrogenase	0.111	0.6776	1
Plasmodium falciparum	glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	0.111	0.6776	0.6631
Trypanosoma cruzi	polo-like protein kinase, putative	0.0521	0.2942	0.2627
Mycobacterium tuberculosis	Probable glucose-6-phosphate 1-dehydrogenase Zwf2 (G6PD)	0.0369	0.1951	1
Brugia malayi	serine/threonine-protein kinase plk-2	0.0521	0.2942	0.2942
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0521	0.2942	0.2942
Trichomonas vaginalis	6-phosphogluconolactonase, putative	0.111	0.6776	0.7098
Brugia malayi	MH2 domain containing protein	0.0529	0.2991	0.2991
Echinococcus multilocularis	caspase 3	0.0372	0.1967	0.1967
Mycobacterium tuberculosis	Class a beta-lactamase BlaC	0.0287	0.1413	0.647
Loa Loa (eye worm)	hypothetical protein	0.051	0.287	0.287
Schistosoma mansoni	glucose-6-phosphate 1-dehydrogenase	0.1064	0.6477	0.6477
Trypanosoma brucei	glucose-6-phosphate 1-dehydrogenase	0.1064	0.6477	0.6319
Trichomonas vaginalis	CAMK family protein kinase	0.0521	0.2942	0.2811
Trichomonas vaginalis	glucosamine-6-phosphate isomerase, putative	0.111	0.6776	0.7098
Loa Loa (eye worm)	hypothetical protein	0.0136	0.043	0.043
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0136	0.043	0.0003
Loa Loa (eye worm)	glutaminase 2	0.1509	0.9371	0.9371
Loa Loa (eye worm)	hexokinase	0.0497	0.2781	0.2781
Schistosoma mansoni	subfamily C14A unassigned peptidase (C14 family)	0.0136	0.043	0.043
Loa Loa (eye worm)	hypothetical protein	0.051	0.287	0.287
Mycobacterium ulcerans	glucose-6-phosphate 1-dehydrogenase	0.0695	0.4073	0.4076
Schistosoma mansoni	kinase	0.0265	0.1272	0.1272
Trichomonas vaginalis	conserved hypothetical protein	0.0136	0.043	0.0003
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0521	0.2942	0.2942
Mycobacterium ulcerans	class a beta-lactamase, BlaC	0.0287	0.1413	0.1102
Trypanosoma cruzi	metacaspase, putative	0.0136	0.043	0.0003
Schistosoma mansoni	transcription factor LCR-F1	0.0081	0.0072	0.0072
Loa Loa (eye worm)	hexokinase	0.1606	1	1
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0521	0.2942	0.2942
Schistosoma mansoni	caspase-7 (C14 family)	0.0507	0.285	0.285
Echinococcus granulosus	citrate lyase subunit beta protein	0.0135	0.0427	0.0427
Loa Loa (eye worm)	hypothetical protein	0.1095	0.6677	0.6677
Loa Loa (eye worm)	transcription factor SMAD2	0.0529	0.2991	0.2991
Brugia malayi	hypothetical protein	0.0081	0.0072	0.0072
Loa Loa (eye worm)	hypothetical protein	0.0136	0.043	0.043
Trypanosoma cruzi	glucose-6-phosphate 1-dehydrogenase, putative	0.0353	0.1843	0.1479
Plasmodium vivax	hexokinase, putative	0.1606	1	1
Echinococcus multilocularis	hexokinase	0.1606	1	1
Loa Loa (eye worm)	hexokinase	0.1007	0.6105	0.6105
Echinococcus multilocularis	caspase 3, apoptosis cysteine peptidase	0.0507	0.285	0.285
Echinococcus granulosus	glucose 6 phosphate 1 dehydrogenase	0.1064	0.6477	0.6477
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0081	0.0072	0.0072
Chlamydia trachomatis	glucose-6-phosphate 1-dehydrogenase	0.1064	0.6477	0.5
Onchocerca volvulus		0.1606	1	1
Entamoeba histolytica	hexokinase 1	0.1606	1	1
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0521	0.2942	0.2625
Trypanosoma cruzi	hypothetical protein, conserved	0.1174	0.7193	0.7067
Onchocerca volvulus	Hexokinase homolog	0.1007	0.6105	0.593
Trichomonas vaginalis	CAMK family protein kinase	0.0521	0.2942	0.2811
Brugia malayi	Hexokinase family protein	0.1606	1	1
Mycobacterium tuberculosis	Probable conserved lipoprotein LpqF	0.0138	0.0443	0.0101
Leishmania major	hexokinase, putative	0.1606	1	1
Echinococcus multilocularis	caspase 8	0.0136	0.043	0.043
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0521	0.2942	0.289
Echinococcus granulosus	hexokinase type 2	0.1606	1	1
Trypanosoma cruzi	metacaspase, putative	0.0136	0.043	0.0003
Brugia malayi	glucose-6-phosphate dehydrogenase	0.1064	0.6477	0.6477
Plasmodium vivax	glucose-6-phosphate 1-dehydrogenase, putative	0.111	0.6776	0.6631
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0136	0.043	0.0003
Leishmania major	hexokinase, putative	0.1606	1	1
Echinococcus multilocularis	hexokinase	0.1606	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0136	0.043	0.0003
Trypanosoma cruzi	metacaspase 5, putative	0.0136	0.043	0.0003
Trichomonas vaginalis	conserved hypothetical protein	0.0136	0.043	0.0003
Onchocerca volvulus		0.1007	0.6105	0.593
Trichomonas vaginalis	CAMK family protein kinase	0.0521	0.2942	0.2811
Loa Loa (eye worm)	MH2 domain-containing protein	0.0529	0.2991	0.2991
Brugia malayi	mucosa associated lymphoid tissue lymphoma translocation protein 1	0.0136	0.043	0.043
Brugia malayi	Cell death protein 3 precursor	0.0136	0.043	0.043
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0081	0.0072	0.0072
Echinococcus granulosus	caspase 2	0.0136	0.043	0.043
Mycobacterium ulcerans	glutaminase	0.1509	0.9371	1
Trichomonas vaginalis	CAMK family protein kinase	0.0521	0.2942	0.2811
Echinococcus multilocularis	caspase	0.0507	0.285	0.285
Echinococcus multilocularis	hexokinase type 2	0.1606	1	1
Trypanosoma cruzi	Glucose-6-phosphate dehydrogenase, putative	0.0343	0.1777	0.141
Trichomonas vaginalis	conserved hypothetical protein	0.0136	0.043	0.0003
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0136	0.043	0.0003
Schistosoma mansoni	hexokinase	0.1606	1	1
Trypanosoma brucei	hypothetical protein, conserved	0.1174	0.7193	0.7066
Onchocerca volvulus		0.1606	1	1
Echinococcus multilocularis	caspase 2	0.0136	0.043	0.043
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0136	0.043	0.0003
Leishmania major	glucose-6-phosphate 1-dehydrogenase, putative	0.1064	0.6477	0.632
Mycobacterium ulcerans	lipoprotein LpqF	0.0138	0.0443	0.0017
Leishmania major	metacaspase, putative	0.0136	0.043	0.0003
Trypanosoma cruzi	metacaspase, putative	0.0136	0.043	0.0003
Loa Loa (eye worm)	glutaminase	0.1509	0.9371	0.9371
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0136	0.043	0.0003
Trypanosoma cruzi	hypothetical protein, conserved	0.1174	0.7193	0.7067
Echinococcus granulosus	caspase 8	0.0136	0.043	0.043
Mycobacterium leprae	PROBABLE CONSERVED LIPOPROTEIN LPQF	0.0138	0.0443	0.5
Trypanosoma brucei	hexokinase	0.1606	1	1
Brugia malayi	glutaminase DH11.1	0.1509	0.9371	0.9371
Echinococcus granulosus	caspase 3	0.0372	0.1967	0.1967
Schistosoma mansoni	caspase-3 (C14 family)	0.0507	0.285	0.285
Schistosoma mansoni	caspase-7 (C14 family)	0.0136	0.043	0.043
Toxoplasma gondii	hexokinase	0.1606	1	1
Mycobacterium ulcerans	glucose-6-phosphate 1-dehydrogenase	0.1064	0.6477	0.6764
Loa Loa (eye worm)	glucose-6-phosphate dehydrogenase	0.1064	0.6477	0.6477
Trichomonas vaginalis	CAMK family protein kinase	0.0521	0.2942	0.2811
Trypanosoma brucei	hexokinase, putative	0.1606	1	1
Brugia malayi	hexokinase type II	0.051	0.287	0.287
Trypanosoma cruzi	metacaspase, putative	0.0136	0.043	0.0003
Plasmodium falciparum	hexokinase	0.1606	1	1
Onchocerca volvulus		0.1606	1	1
Trypanosoma cruzi	hexokinase, putative	0.1606	1	1
Echinococcus granulosus	hexokinase	0.1606	1	1
Trichomonas vaginalis	CAMK family protein kinase	0.0258	0.1227	0.0895
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0521	0.2942	0.2627
Brugia malayi	Hexokinase family protein	0.0497	0.2781	0.2781
Trichomonas vaginalis	CAMK family protein kinase	0.0258	0.1227	0.0895
Trypanosoma cruzi	glucose-6-phosphate 1-dehydrogenase, putative	0.1064	0.6477	0.632
Trypanosoma brucei	polo-like protein kinase	0.0521	0.2942	0.2625
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0136	0.043	0.0003
Loa Loa (eye worm)	hexokinase type II	0.1606	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.0521	0.2942	0.2942
Trichomonas vaginalis	glucosamine-6-phosphate isomerase, putative	0.111	0.6776	0.7098
Trypanosoma cruzi	hexokinase, putative	0.1606	1	1
Trichomonas vaginalis	CAMK family protein kinase	0.0521	0.2942	0.2811
Toxoplasma gondii	glucose-6-phosphate 1-dehydrogenase	0.0695	0.4073	0.3807
Trypanosoma cruzi	polo-like protein kinase, putative	0.0521	0.2942	0.2627
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0136	0.043	0.0003
Brugia malayi	Hexokinase family protein	0.1007	0.6105	0.6105
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0136	0.043	0.0003
Schistosoma mansoni	hypothetical protein	0.0081	0.0072	0.0072
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0136	0.043	0.0003
Trichomonas vaginalis	conserved hypothetical protein	0.0136	0.043	0.0003
Trypanosoma brucei	hexokinase	0.1606	1	1
Trypanosoma brucei	beta lactamase	0.0138	0.0443	0.0013
Leishmania major	hypothetical protein, conserved	0.1174	0.7193	0.7067
Echinococcus granulosus	hexokinase	0.1606	1	1
Echinococcus multilocularis	hexokinase	0.1606	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0136	0.043	0.0003
Echinococcus granulosus	hexokinase	0.1606	1	1
Schistosoma mansoni	glutaminase	0.1509	0.9371	0.9371
Toxoplasma gondii	glucose-6-phosphate 1-dehydrogenase	0.111	0.6776	0.6631
Trichomonas vaginalis	CAMK family protein kinase	0.0521	0.2942	0.2811

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 9.4 uM	Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-induced TNF-alpha production after 6 hrs by ELISA	ChEMBL.	21036613
Inhibition (functional)	= 52.5 %	Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-induced TNF-alpha production at 10 uM after 6 hrs by ELISA	ChEMBL.	21036613

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Mus musculus	ChEMBL23	21036613

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: CHEMBL1290082

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1263402