TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 361.46 | Formula: C21H19N3OS
H donors: 0 H acceptors: 2 LogP: 4.73 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: C(Oc1ccc(cc1)/C=C/c1nc2c(s1)cccc2)CCn1cncc1
InChi: 1S/C21H19N3OS/c1-2-5-20-19(4-1)23-21(26-20)11-8-17-6-9-18(10-7-17)25-15-3-13-24-14-12-22-16-24/h1-2,4-12,14,16H,3,13,15H2/b11-8+
InChiKey: IMWQERYXDOHBQP-DHZHZOJOSA-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 granulosus	ryanodine receptor 44f	0.0659	0.2936	0.7694
Plasmodium vivax	casein kinase II beta chain, putative	0.004	0.0093	0.0302
Trypanosoma cruzi	trypanothione reductase, putative	0.007	0.0232	0.0468
Onchocerca volvulus		0.0186	0.0765	1
Trypanosoma cruzi	Casein kinase II subunit beta, putative	0.004	0.0093	0.0157
Brugia malayi	Variant SH3 domain containing protein	0.0052	0.0148	0.0148
Plasmodium falciparum	thioredoxin reductase	0.007	0.0232	0.09
Echinococcus granulosus	fructose bisphosphate aldolase class I	0.0532	0.2353	0.6156
Onchocerca volvulus		0.011	0.0415	0.5421
Loa Loa (eye worm)	hypothetical protein	0.0147	0.0584	0.0838
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.0024	0.0023	0.0075
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0024	0.0023	0.5
Trichomonas vaginalis	CMGC family protein kinase	0.0073	0.0245	0.3199
Loa Loa (eye worm)	Plcb4 protein	0.0107	0.0402	0.0577
Echinococcus multilocularis	thioredoxin glutathione reductase	0.007	0.0232	0.0554
Brugia malayi	phospholipase C homolog	0.0029	0.0046	0.0046
Plasmodium falciparum	casein kinase II beta chain	0.004	0.0093	0.0302
Toxoplasma gondii	phosphoinositide phospholipase PIPLC	0.0049	0.0134	0.048
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0052	0.0148	0.0213
Leishmania major	protein kinase ck2 regulatory subunit, putative	0.004	0.0093	0.0306
Loa Loa (eye worm)	thioredoxin reductase	0.007	0.0232	0.0333
Plasmodium falciparum	fructose-bisphosphate aldolase	0.0532	0.2353	1
Trypanosoma cruzi	inositol-1,4,5-trisphosphate (IP3) 5-phosphatase, putative	0.0091	0.0329	0.0683
Toxoplasma gondii	thioredoxin reductase	0.007	0.0232	0.09
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0329	0.0471
Loa Loa (eye worm)	phosphatidylinositol-specific phospholipase C	0.0049	0.0134	0.0193
Echinococcus granulosus	stromal cell derived factor 2	0.0186	0.0765	0.1961
Loa Loa (eye worm)	hypothetical protein	0.1539	0.6976	1
Trichomonas vaginalis	CMGC family protein kinase	0.0073	0.0245	0.3199
Brugia malayi	fructose-bisphosphate aldolase 2	0.0532	0.2353	0.2353
Leishmania major	phosphatidylinositol-specific phospholipase-like protein	0.0046	0.0122	0.0401
Echinococcus granulosus	ryanodine receptor 44f	0.0849	0.3809	1
Schistosoma mansoni	fructose 16-bisphosphate aldolase	0.0532	0.2353	0.2786
Onchocerca volvulus		0.0147	0.0584	0.7635
Plasmodium vivax	phospholipase C-like, putative	0.0046	0.0122	0.0425
Leishmania major	inositol-1,4,5-trisphosphate (IP3) 5-phosphatase, putative	0.0091	0.0329	0.1083
Plasmodium vivax	unspecified product	0.0073	0.0245	0.0953
Brugia malayi	phospholipase C homolog	0.008	0.028	0.028
Brugia malayi	Phosphatidylinositol-specific phospholipase C, X domain containing protein	0.0049	0.0134	0.0134
Schistosoma mansoni	phospholipase C-like protein 2 plc-L2	0.0176	0.0719	0.0851
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0024	0.0023	0.005
Trichomonas vaginalis	casein kinase II beta chain, putative	0.004	0.0093	0.1215
Trichomonas vaginalis	CMGC family protein kinase	0.0073	0.0245	0.3199
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.0024	0.0023	0.0075
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0024	0.0023	0.5
Echinococcus multilocularis	ryanodine receptor 44f	0.0659	0.2936	0.7694
Brugia malayi	Ryanodine Receptor TM 4-6 family protein	0.1187	0.5361	0.5361
Trichomonas vaginalis	CMGC family protein kinase	0.0073	0.0245	0.3199
Loa Loa (eye worm)	hypothetical protein	0.0256	0.1088	0.1559
Trichomonas vaginalis	CMGC family protein kinase	0.0073	0.0245	0.3199
Brugia malayi	Casein kinase II, alpha chain	0.0073	0.0245	0.0245
Trypanosoma brucei	phosphoinositide-specific phospholipase C	0.0049	0.0134	0.0298
Schistosoma mansoni	guanyl-nucleotide exchange factor	0.0101	0.0373	0.0442
Loa Loa (eye worm)	glutathione reductase	0.007	0.0232	0.0333
Brugia malayi	1-phosphatidylinositol-4,5-bisphosphate phosphodiesterase beta 4	0.0107	0.0402	0.0402
Echinococcus multilocularis	fructose 1,6 bisphosphate aldolase	0.0532	0.2353	0.6156
Echinococcus multilocularis	ryanodine receptor 44f	0.0849	0.3809	1
Echinococcus granulosus	casein kinase ii subunit beta	0.004	0.0093	0.0186
Onchocerca volvulus		0.011	0.0415	0.5421
Trichomonas vaginalis	mannosyltransferase 1, putative	0.0186	0.0765	1
Loa Loa (eye worm)	CMGC/CK2 protein kinase	0.0073	0.0245	0.0351
Trichomonas vaginalis	casein kinase II beta chain, putative	0.004	0.0093	0.1215
Schistosoma mansoni	protein kinase	0.0073	0.0245	0.029
Trypanosoma brucei	trypanothione reductase	0.007	0.0232	0.0516
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0024	0.0023	0.0075
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0122	0.0175
Echinococcus multilocularis	fructose bisphosphate aldolase class I	0.0532	0.2353	0.6156
Echinococcus multilocularis	cytohesin 1	0.0101	0.0373	0.0926
Trichomonas vaginalis	casein kinase II beta chain, putative	0.004	0.0093	0.1215
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0024	0.0023	0.0075
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0024	0.0023	0.5
Leishmania major	phosphoinositide-specific phospholipase C, putative	0.0046	0.0122	0.0401
Trichomonas vaginalis	casein kinase II beta chain, putative	0.004	0.0093	0.1215
Plasmodium falciparum	casein kinase 2, alpha subunit	0.0073	0.0245	0.0953
Leishmania major	casein kinase II, putative	0.0073	0.0245	0.0806
Echinococcus granulosus	casein kinase ii subunit alpha	0.0073	0.0245	0.0587
Loa Loa (eye worm)	hypothetical protein	0.1349	0.6103	0.8748
Leishmania major	phospholipase c-like protein	0.0049	0.0134	0.0443
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0024	0.0023	0.5
Trichomonas vaginalis	CMGC family protein kinase	0.0073	0.0245	0.3199
Trypanosoma brucei	Casein kinase II	0.0073	0.0245	0.0543
Trichomonas vaginalis	glutathione reductase, putative	0.0024	0.0023	0.0296
Trichomonas vaginalis	mercuric reductase, putative	0.0024	0.0023	0.0296
Schistosoma mansoni	fructose 16-bisphosphate aldolase	0.0532	0.2353	0.2786
Loa Loa (eye worm)	fructose-bisphosphate aldolase 2	0.0532	0.2353	0.3374
Loa Loa (eye worm)	hypothetical protein	0.1517	0.6875	0.9856
Trypanosoma brucei	Casein kinase II subunit beta, putative	0.004	0.0093	0.0206
Schistosoma mansoni	phospholipase C beta	0.0107	0.0402	0.0476
Leishmania major	hypothetical protein, conserved	0.0681	0.3036	1
Schistosoma mansoni	stromal cell-derived factor 2 precursor-like protein	0.0186	0.0765	0.0906
Leishmania major	fructose-1,6-bisphosphate aldolase	0.0532	0.2353	0.7752
Toxoplasma gondii	ck2 beta subunit	0.004	0.0093	0.0302
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0024	0.0023	0.5
Toxoplasma gondii	fructose-1,6-bisphosphate aldolase	0.0532	0.2353	1
Leishmania major	trypanothione reductase	0.007	0.0232	0.0765
Loa Loa (eye worm)	cytohesin 3	0.0101	0.0373	0.0535
Plasmodium falciparum	glutathione reductase	0.007	0.0232	0.09
Trypanosoma cruzi	fructose-bisphosphate aldolase, glycosomal, putative	0.0532	0.2353	0.5197
Plasmodium vivax	glutathione reductase, putative	0.007	0.0232	0.09
Brugia malayi	glutathione reductase	0.007	0.0232	0.0232
Brugia malayi	fructose-bisphosphate aldolase 1	0.0532	0.2353	0.2353
Trichomonas vaginalis	casein kinase II beta chain, putative	0.004	0.0093	0.1215
Loa Loa (eye worm)	hypothetical protein	0.011	0.0415	0.0595
Echinococcus granulosus	fructose 16 bisphosphate aldolase	0.0532	0.2353	0.6156
Loa Loa (eye worm)	fructose-bisphosphate aldolase 1	0.0532	0.2353	0.3374
Onchocerca volvulus	Casein kinase II subunit beta homolog	0.004	0.0093	0.1215
Loa Loa (eye worm)	ryanodine receptor	0.0321	0.1383	0.1983
Trichomonas vaginalis	casein kinase II beta chain, putative	0.004	0.0093	0.1215
Trypanosoma brucei	inositol 1,4,5-trisphosphate receptor	0.1001	0.4508	1
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0024	0.0023	0.005
Entamoeba histolytica	protein kinase domain containing protein	0.0073	0.0245	0.2258
Schistosoma mansoni	inositol 145-trisphosphate receptor	0.1349	0.6103	0.7224
Entamoeba histolytica	MIR domain protein	0.0186	0.0765	1
Schistosoma mansoni	ryanodine receptor related	0.1187	0.5361	0.6347
Schistosoma mansoni	phospholipase C-like protein 2 plc-L2	0.008	0.028	0.0332
Trichomonas vaginalis	casein kinase II beta chain, putative	0.004	0.0093	0.1215
Plasmodium falciparum	phosphoinositide-specific phospholipase C	0.0046	0.0122	0.0425
Loa Loa (eye worm)	hypothetical protein	0.0849	0.3809	0.546
Onchocerca volvulus	Casein kinase II subunit beta homolog	0.004	0.0093	0.1215
Toxoplasma gondii	casein kinase ii regulatory subunit protein	0.004	0.0093	0.0302
Echinococcus multilocularis	stromal cell derived factor 2	0.0186	0.0765	0.1961
Trichomonas vaginalis	casein kinase II beta chain, putative	0.004	0.0093	0.1215
Schistosoma mansoni	inositol 145-trisphosphate receptor	0.1859	0.8447	1
Trichomonas vaginalis	casein kinase II beta chain, putative	0.004	0.0093	0.1215
Trichomonas vaginalis	casein kinase II beta chain, putative	0.004	0.0093	0.1215
Echinococcus granulosus	1-Phosphatidylinositol-4,5-bisphosphate phosphodiesterase beta-4	0.011	0.0415	0.1036
Plasmodium falciparum	casein kinase II beta chain	0.004	0.0093	0.0302
Trypanosoma cruzi	phosphoinositide-specific phospholipase C, putative	0.0049	0.0134	0.0249
Brugia malayi	Thioredoxin reductase	0.007	0.0232	0.0232
Giardia lamblia	Casein kinase II beta chain	0.004	0.0093	0.3168
Trypanosoma cruzi	fructose-bisphosphate aldolase, glycosomal, putative	0.0532	0.2353	0.5197
Trypanosoma brucei	fructose-bisphosphate aldolase, glycosomal, putative	0.0532	0.2353	0.5221
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.007	0.0232	1
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0024	0.0023	0.0023
Echinococcus multilocularis	casein kinase ii subunit alpha	0.0073	0.0245	0.0587
Trichomonas vaginalis	casein kinase II beta chain, putative	0.004	0.0093	0.1215
Toxoplasma gondii	CMGC kinase, CK2 family	0.0073	0.0245	0.0953
Brugia malayi	MIR domain containing protein	0.0186	0.0765	0.0765
Trypanosoma cruzi	inositol 1,4,5-trisphosphate receptor, putative	0.1001	0.4508	1
Echinococcus granulosus	fructose 16 bisphosphate aldolase	0.0532	0.2353	0.6156
Giardia lamblia	Kinase, CMGC CK2	0.0073	0.0245	1
Echinococcus multilocularis	1 phosphatidylinositol 4,5 bisphosphate	0.011	0.0415	0.1036
Loa Loa (eye worm)	MIR domain-containing protein	0.0186	0.0765	0.1097
Trypanosoma cruzi	casein kinase II, putative	0.0073	0.0245	0.0495
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0024	0.0023	0.5
Loa Loa (eye worm)	Csnk2b protein	0.004	0.0093	0.0133
Echinococcus multilocularis	fructose 1,6 bisphosphate aldolase	0.0532	0.2353	0.6156
Trypanosoma cruzi	Casein kinase II subunit beta, putative	0.004	0.0093	0.0157
Echinococcus granulosus	fructose 16 bisphosphate aldolase	0.0532	0.2353	0.6156
Trichomonas vaginalis	casein kinase II beta chain, putative	0.004	0.0093	0.1215
Plasmodium vivax	thioredoxin reductase, putative	0.007	0.0232	0.09
Plasmodium vivax	fructose 1,6-bisphosphate aldolase, putative	0.0532	0.2353	1
Schistosoma mansoni	casein kinase II beta subunit	0.004	0.0093	0.011
Entamoeba histolytica	casein kinase, putative	0.0073	0.0245	0.2258
Echinococcus multilocularis	fructose 1,6 bisphosphate aldolase	0.0532	0.2353	0.6156
Trichomonas vaginalis	casein kinase II beta chain, putative	0.004	0.0093	0.1215
Treponema pallidum	NADH oxidase	0.0024	0.0023	0.5
Brugia malayi	Phosphatidylinositol-specific phospholipase C, X domain containing protein	0.0046	0.0122	0.0122
Trypanosoma brucei	inositol-1,4,5-trisphosphate (IP3) 5-phosphatase, putative	0.0095	0.0348	0.0772
Trichomonas vaginalis	casein kinase II beta chain, putative	0.004	0.0093	0.1215
Trypanosoma cruzi	fructose-bisphosphate aldolase, glycosomal, putative	0.0532	0.2353	0.5197
Echinococcus granulosus	thioredoxin glutathione reductase	0.007	0.0232	0.0554
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0024	0.0023	0.005
Trichomonas vaginalis	CMGC family protein kinase	0.0073	0.0245	0.3199
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0024	0.0023	0.5
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0024	0.0023	0.0027
Trypanosoma cruzi	fructose-bisphosphate aldolase, glycosomal, putative	0.0532	0.2353	0.5197
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0024	0.0023	0.005
Brugia malayi	Csnk2b protein	0.004	0.0093	0.0093
Echinococcus granulosus	cytohesin 1	0.0101	0.0373	0.0926
Plasmodium vivax	casein kinase II beta chain, putative	0.004	0.0093	0.0302
Brugia malayi	Cytohesin 3	0.0101	0.0373	0.0373
Plasmodium vivax	casein kinase 2, alpha subunit, putative	0.0073	0.0245	0.0953
Trichomonas vaginalis	casein kinase II beta chain, putative	0.004	0.0093	0.1215
Toxoplasma gondii	fructose-1,6-bisphosphate aldolase	0.0532	0.2353	1
Trypanosoma cruzi	inositol-1,4,5-trisphosphate (IP3) 5-phosphatase, putative	0.0091	0.0329	0.0683
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0329	0.0471
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0329	0.0471
Toxoplasma gondii	fructose-bisphosphate aldolase, putative	0.0532	0.2353	1
Echinococcus multilocularis	casein kinase ii subunit beta	0.004	0.0093	0.0186
Schistosoma mansoni	ryanodine receptor 1 skeletal muscle	0.0321	0.1383	0.1637

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.13 uM	Antisecretory activity evaluated by the inhibition of 14C -AP uptake in isolated rabbit parietal cells stimulated by exogenous histamine	ChEMBL.	2842503
IC50 (functional)	= 0.34 uM	Antisecretory activity evaluated by the inhibition of 14C -AP uptake in isolated rabbit parietal cells stimulated by dibutyryl cyclic adenosine 3', 5' -monophosphate (dcAMP)	ChEMBL.	2842503
Inhibition (binding)	= 0 %	Evaluated for the inhibition of H+/K+ ATPase enzyme from fundic mucosa of white rabbits at 100 microM	ChEMBL.	2842503
Inhibition (functional)	= 22 %	Percent inhibition of total acid secretion in pylorus-ligated rats at an id dose of 20 mg/kg	ChEMBL.	2842503

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 76058