TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 317.815 | Formula: C11H12ClN3O2S2
H donors: 2 H acceptors: 3 LogP: 2.69 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(N(O)C)NCCSc1nc2c(s1)c(Cl)ccc2
InChi: 1S/C11H12ClN3O2S2/c1-15(17)10(16)13-5-6-18-11-14-8-4-2-3-7(12)9(8)19-11/h2-4,17H,5-6H2,1H3,(H,13,16)
InChiKey: GNLCZICURHGZCT-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
Homo sapiens	arachidonate 5-lipoxygenase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K00461 arachidonate 5-lipoxygenase [EC1.13.11.34], putative	Get druggable targets OG5_127482	All targets in OG5_127482
Schistosoma mansoni	lipoxygenase	Get druggable targets OG5_127482	All targets in OG5_127482
Echinococcus multilocularis	arachidonate 5 lipoxygenase	Get druggable targets OG5_127482	All targets in OG5_127482
Schistosoma mansoni	lipoxygenase	Get druggable targets OG5_127482	All targets in OG5_127482
Schistosoma japonicum	IPR001024,Lipoxygenase, LH2;IPR013819,Lipoxygenase, C-terminal,domain-containing	Get druggable targets OG5_127482	All targets in OG5_127482
Echinococcus granulosus	arachidonate 5 lipoxygenase	Get druggable targets OG5_127482	All targets in OG5_127482

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
Toxoplasma gondii	GAF domain-containing protein	0.041	0.0625	1
Echinococcus granulosus	dual 3'5' cyclic AMP and GMP phosphodiesterase	0.0588	0.0985	0.0906
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0588	0.0985	1
Schistosoma mansoni	camp-specific 35-cyclic phosphodiesterase	0.0269	0.0341	0.0757
Mycobacterium leprae	conserved hypothetical protein	0.041	0.0625	0.5
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0588	0.0985	1
Toxoplasma gondii	hypothetical protein	0.041	0.0625	1
Plasmodium vivax	hypothetical protein, conserved	0.041	0.0625	1
Loa Loa (eye worm)	hypothetical protein	0.4474	0.8814	0.9129
Loa Loa (eye worm)	hypothetical protein	0.2334	0.4503	0.4582
Trypanosoma brucei	cAMP-specific phosphodiesterase	0.0588	0.0985	1
Brugia malayi	3'5'-cyclic nucleotide phosphodiesterase family protein	0.0588	0.0985	0.0839
Mycobacterium ulcerans	putative regulatory protein	0.041	0.0625	1
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0588	0.0985	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.2334	0.4503	1
Toxoplasma gondii	3'5'-cyclic nucleotide phosphodiesterase domain-containing protein	0.0243	0.0288	0.276
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0394	0.0594	0.1319
Trichomonas vaginalis	conserved hypothetical protein	0.041	0.0625	0.5634
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0588	0.0985	1
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0588	0.0985	1
Schistosoma mansoni	acetylcholinesterase	0.0394	0.0594	0.1319
Trichomonas vaginalis	conserved hypothetical protein	0.041	0.0625	0.5634
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0588	0.0985	1
Loa Loa (eye worm)	hypothetical protein	0.0394	0.0594	0.0458
Trypanosoma cruzi	cAMP phosphodiesterase A, putative	0.0243	0.0288	0.1555
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.0588	0.0985	1
Onchocerca volvulus		0.0394	0.0594	0.5
Trichomonas vaginalis	cAMP/cGMP cyclic nucleotide phosphodiesterase, putative	0.0588	0.0985	1
Toxoplasma gondii	3'5'-cyclic nucleotide phosphodiesterase domain-containing protein	0.0269	0.0341	0.3897
Loa Loa (eye worm)	hypothetical protein	0.0269	0.0341	0.0191
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0588	0.0985	1
Trichomonas vaginalis	spcc417.12 protein, putative	0.0394	0.0594	0.5264
Trichomonas vaginalis	conserved hypothetical protein	0.041	0.0625	0.5634
Onchocerca volvulus		0.0394	0.0594	0.5
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0394	0.0594	0.0512
Echinococcus multilocularis	acetylcholinesterase	0.2334	0.4503	0.4455
Schistosoma mansoni	lipoxygenase	0.0142	0.0086	0.0192
Echinococcus multilocularis	calcium:calmodulin dependent 3',5' cyclic	0.0382	0.0568	0.0486
Trypanosoma brucei	cAMP-specific phosphodiesterase	0.0588	0.0985	1
Schistosoma mansoni	high-affinity cgmp-specific 35-cyclic phosphodiesterase	0.0179	0.016	0.0355
Brugia malayi	hypothetical protein	0.0394	0.0594	0.0441
Loa Loa (eye worm)	acetylcholinesterase 1	0.2334	0.4503	0.4582
Echinococcus multilocularis	high affinity cgmp specific 3' 5' cyclic	0.0179	0.016	0.0074
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0588	0.0985	1
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	0.0269	0.0341	0.0257
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.0588	0.0985	1
Echinococcus multilocularis	para nitrobenzyl esterase	0.0394	0.0594	0.0512
Echinococcus granulosus	para nitrobenzyl esterase	0.0394	0.0594	0.0512
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0588	0.0985	1
Loa Loa (eye worm)	hypothetical protein	0.0394	0.0594	0.0458
Schistosoma mansoni	camp-specific 35-cyclic phosphodiesterase	0.0179	0.016	0.0355
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0394	0.0594	0.1319
Plasmodium vivax	3',5'-cyclic nucleotide phosphodiesterase, putative	0.0243	0.0288	0.276
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0588	0.0985	1
Schistosoma mansoni	camp-specific 35-cyclic phosphodiesterase	0.0179	0.016	0.0355
Schistosoma mansoni	calcium/calmodulin-dependent 35-cyclic nucleotide phosphodiesterase	0.0382	0.0568	0.1262
Echinococcus multilocularis	carboxylesterase 5A	0.2334	0.4503	0.4455
Schistosoma mansoni	BC026374 protein (S09 family)	0.0394	0.0594	0.1319
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0588	0.0985	1
Schistosoma mansoni	camp/cgmp cyclic nucleotide phosphodiesterase	0.0588	0.0985	0.2187
Brugia malayi	Carboxylesterase family protein	0.0394	0.0594	0.0441
Loa Loa (eye worm)	hypothetical protein	0.0394	0.0594	0.0458
Schistosoma mansoni	high-affinity cgmp-specific 35-cyclic phosphodiesterase	0.0179	0.016	0.0355
Trichomonas vaginalis	cAMP-specific phosphodiesterase, putative	0.0588	0.0985	1
Trichomonas vaginalis	conserved hypothetical protein	0.041	0.0625	0.5634
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0394	0.0594	0.5264
Toxoplasma gondii	hypothetical protein	0.041	0.0625	1
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.0269	0.0341	0.0257
Trichomonas vaginalis	cAMP-specific 3,5-cyclic phosphodiesterase, putative	0.0588	0.0985	1
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0588	0.0985	1
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.0588	0.0985	1
Loa Loa (eye worm)	carboxylesterase	0.2334	0.4503	0.4582
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.0588	0.0985	1
Loa Loa (eye worm)	hypothetical protein	0.0394	0.0594	0.0458
Trypanosoma cruzi	cAMP phosphodiesterase A, putative	0.0243	0.0288	0.1555
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0394	0.0594	0.0512
Echinococcus multilocularis	neuroligin	0.0394	0.0594	0.0512
Loa Loa (eye worm)	PDE1B protein	0.0382	0.0568	0.0431
Onchocerca volvulus		0.0394	0.0594	0.5
Toxoplasma gondii	3'5'-cyclic nucleotide phosphodiesterase domain-containing protein	0.0243	0.0288	0.276
Trichomonas vaginalis	cAMP-specific phosphodiesterase, putative	0.0588	0.0985	1
Mycobacterium tuberculosis	Two component sensor histidine kinase DevS	0.041	0.0625	1
Trichomonas vaginalis	conserved hypothetical protein	0.0588	0.0985	1
Brugia malayi	Carboxylesterase family protein	0.2334	0.4503	0.4414
Brugia malayi	Carboxylesterase family protein	0.2334	0.4503	0.4414
Toxoplasma gondii	hypothetical protein	0.041	0.0625	1
Brugia malayi	Carboxylesterase family protein	0.0394	0.0594	0.0441
Plasmodium falciparum	GAF domain-related protein, putative	0.041	0.0625	1
Echinococcus granulosus	neuroligin	0.0394	0.0594	0.0512
Trichomonas vaginalis	cone cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0588	0.0985	1
Trypanosoma brucei	cAMP phosphodiesterase A, putative	0.0243	0.0288	0.1555
Mycobacterium ulcerans	two component sensor histidine kinase DevS	0.041	0.0625	1
Echinococcus multilocularis	dual 3',5' cyclic AMP and GMP phosphodiesterase	0.0588	0.0985	0.0906
Loa Loa (eye worm)	hypothetical protein	0.2334	0.4503	0.4582
Trichomonas vaginalis	cAMP-specific 3,5-cyclic phosphodiesterase, putative	0.0588	0.0985	1
Loa Loa (eye worm)	hypothetical protein	0.0394	0.0594	0.0458
Giardia lamblia	CAMP-specific 3,5-cyclic phosphodiesterase 4B	0.0269	0.0341	1
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.0588	0.0985	1
Echinococcus granulosus	calcium:calmodulin dependent 3'5' cyclic	0.0382	0.0568	0.0486
Echinococcus granulosus	carboxylesterase 5A	0.2334	0.4503	0.4455
Brugia malayi	Probable 3',5'-cyclic phosphodiesterase T04D3.3, putative	0.0382	0.0568	0.0415
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.0588	0.0985	1
Brugia malayi	Carboxylesterase family protein	0.0394	0.0594	0.0441
Schistosoma mansoni	camp-specific 35-cyclic phosphodiesterase	0.0179	0.016	0.0355
Loa Loa (eye worm)	hypothetical protein	0.0394	0.0594	0.0458
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0588	0.0985	1
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0588	0.0985	1
Echinococcus multilocularis	calcium:calmodulin dependent 3',5' cyclic	0.0243	0.0288	0.0203
Echinococcus multilocularis	high affinity cAMP specific 3',5' cyclic	0.0179	0.016	0.0074
Loa Loa (eye worm)	hypothetical protein	0.4884	0.964	1
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.0269	0.0341	0.0257
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0588	0.0985	1
Brugia malayi	Carboxylesterase family protein	0.0394	0.0594	0.0441
Onchocerca volvulus		0.0394	0.0594	0.5
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	0.0269	0.0341	0.0257
Echinococcus granulosus	cAMP and cAMP inhibited cGMP 3'5' cyclic	0.5063	1	1
Leishmania major	cAMP phosphodiesterase A, putative;with=GeneDB:LinJ18_V3.1100	0.0243	0.0288	0.1555
Trichomonas vaginalis	cone cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0588	0.0985	1
Schistosoma mansoni	camp-specific cyclic nucleotide phosphodiesterase	0.0179	0.016	0.0355
Echinococcus granulosus	BC026374 protein S09 family	0.0394	0.0594	0.0512
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0588	0.0985	1
Loa Loa (eye worm)	carboxylesterase	0.0394	0.0594	0.0458
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0588	0.0985	1
Echinococcus granulosus	acetylcholinesterase	0.2334	0.4503	0.4455
Echinococcus multilocularis	acetylcholinesterase	0.2334	0.4503	0.4455
Echinococcus granulosus	calcium:calmodulin dependent 3'5' cyclic	0.0243	0.0288	0.0203
Mycobacterium tuberculosis	Two component sensor histidine kinase DosT	0.041	0.0625	1
Onchocerca volvulus		0.0394	0.0594	0.5
Loa Loa (eye worm)	hypothetical protein	0.0588	0.0985	0.0871
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0394	0.0594	0.1319
Echinococcus granulosus	acetylcholinesterase	0.2334	0.4503	0.4455
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0588	0.0985	1
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0588	0.0985	1
Schistosoma mansoni	cgmp-dependent 35-cyclic phosphodiesterase	0.0588	0.0985	0.2187
Echinococcus granulosus	high affinity cgmp specific 3' 5' cyclic	0.0179	0.016	0.0074
Trichomonas vaginalis	cGMP-inhibited 3,5-cyclic phosphodiesterase, putative	0.0588	0.0985	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0394	0.0594	0.1319
Schistosoma mansoni	high-affinity cgmp-specific 35-cyclic phosphodiesterase	0.0179	0.016	0.0355
Loa Loa (eye worm)	hypothetical protein	0.0394	0.0594	0.0458
Mycobacterium ulcerans	putative regulatory protein	0.041	0.0625	1
Echinococcus multilocularis	cAMP and cAMP inhibited cGMP 3',5' cyclic	0.5063	1	1
Schistosoma mansoni	gliotactin	0.0394	0.0594	0.1319
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0394	0.0594	0.0512
Loa Loa (eye worm)	carboxylesterase	0.0394	0.0594	0.0458
Echinococcus granulosus	high affinity cAMP specific 3'5' cyclic	0.0179	0.016	0.0074
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0588	0.0985	1

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	uM	In vivo 5-Lipoxygenase inhibitory activity of the compound was tested by using mouse zymosan peritonitis model; inactive	ChEMBL.	1324317
EC50 (functional)	0 uM	In vivo 5-Lipoxygenase inhibitory activity of the compound was tested by using mouse zymosan peritonitis model; inactive	ChEMBL.	1324317
EC50 (functional)	= 0.53 uM	In vitro inhibition of ionophore stimulated LTB4 release from human peripheral blood leukocytes.	ChEMBL.	1324317
EC50 (functional)	= 0.53 uM	In vitro inhibition of ionophore stimulated LTB4 release from human peripheral blood leukocytes.	ChEMBL.	1324317

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: CHEMBL319002

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 177746