TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 401.87 | Formula: C18H16ClN5O2S
H donors: 2 H acceptors: 4 LogP: 3.31 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: Cc1ccc(c(c1)N1c2cc(Cl)ccc2S(=O)(=O)c2c1nc(N)nc2N)C
InChi: 1S/C18H16ClN5O2S/c1-9-3-4-10(2)12(7-9)24-13-8-11(19)5-6-14(13)27(25,26)15-16(20)22-18(21)23-17(15)24/h3-8H,1-2H3,(H4,20,21,22,23)
InChiKey: YZTOIGPTUIIPEO-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

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	nuclear receptor 2DBD gamma	0.001	0.002	0.002
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0512	0.1546
Plasmodium vivax	acyl-CoA synthetase, putative	0.0017	0.0113	0.5
Treponema pallidum	bacterioferrin (TpF1)	0.0008	0	0.5
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0013	0.0061	0.022
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0159	0.1883	0.1883
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.001	0.002	0.002
Schistosoma mansoni	hypothetical protein	0.0016	0.0091	0.0091
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0186	0.2915
Mycobacterium ulcerans	hypothetical protein	0.0023	0.0186	0.2915
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0035	0.0337	0.0337
Trichomonas vaginalis	conserved hypothetical protein	0.0013	0.0057	0.1701
Onchocerca volvulus		0.0023	0.0186	0.1617
Echinococcus multilocularis	thyroid hormone receptor alpha	0.001	0.002	0.002
Toxoplasma gondii	aldehyde dehydrogenase	0.0059	0.0637	0.1044
Trichomonas vaginalis	alpha-glucosidase, putative	0.0013	0.0061	0.1802
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0014	0.0073	0.0073
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0013	0.0061	0.1802
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.0101	0.1583
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0057	0.0606	0.184
Trichomonas vaginalis	conserved hypothetical protein	0.0013	0.0057	0.1701
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0159	0.1883	1
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0091	0.0225
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.0101	0.1583
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0013	0.0057	0.1701
Schistosoma mansoni	hypothetical protein	0.0016	0.0091	0.0091
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.002	0.002
Schistosoma mansoni	RAR-like nuclear receptor	0.001	0.002	0.002
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.001	0.002	0.002
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0013	0.0057	0.1701
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0035	0.0337	1
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0186	0.089
Echinococcus multilocularis	ecdysone induced protein 78C	0.001	0.002	0.002
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.0091	0.0384
Trichomonas vaginalis	conserved hypothetical protein	0.0013	0.0057	0.1701
Wolbachia endosymbiont of Brugia malayi	bacterioferritin/cytochrome b1	0.0008	0	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0337	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.002	0.002
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.0186	0.2915
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.0186	0.4515
Echinococcus granulosus	lysosomal alpha glucosidase	0.0159	0.1883	0.1883
Loa Loa (eye worm)	histone methyltransferase	0.0018	0.0116	0.0302
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0159	0.1883	0.1883
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0113	0.0291
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0059	0.0637	0.0637
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0014	0.0073	0.0073
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0017	0.0113	0.1768
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.0637	1
Schistosoma mansoni	hypothetical protein	0.0016	0.0091	0.0091
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.0101	0.1583
Schistosoma mansoni	nuclear hormone receptor	0.001	0.002	0.002
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0059	0.0637	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.0101	0.1583
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0035	0.0337	1
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0013	0.0061	0.1802
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0159	0.1883	0.5848
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.001	0.002	0.002
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0186	0.089
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0013	0.0061	0.1802
Trichomonas vaginalis	alpha-glucosidase, putative	0.0035	0.0337	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.0186	0.2915
Echinococcus granulosus	GPCR family 2	0.0016	0.0091	0.0091
Echinococcus granulosus	FTZ F1 alpha	0.001	0.002	0.002
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0013	0.0057	0.1701
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0186	0.089
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0013	0.0057	0.1701
Trichomonas vaginalis	alpha-glucosidase, putative	0.0013	0.0061	0.1802
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.001	0.002	0.002
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.001	0.002	0.002
Onchocerca volvulus		0.0057	0.0606	0.5716
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0018	0.0116	0.0116
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0186	0.2168
Plasmodium falciparum	acyl-CoA synthetase	0.0017	0.0113	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.002	0.002
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0018	0.0116	0.0116
Trichomonas vaginalis	conserved hypothetical protein	0.0013	0.0057	0.1701
Trichomonas vaginalis	conserved hypothetical protein	0.0013	0.0057	0.1701
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.0186	0.4515
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0512	0.2643
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0035	0.0337	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0186	0.052
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0035	0.0337	0.0997
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0059	0.0637	0.0637
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0013	0.0057	0.1701
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.0186	0.2915
Trichomonas vaginalis	conserved hypothetical protein	0.0013	0.0057	0.1701
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.0091	0.0384
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.001	0.002	0.002
Trichomonas vaginalis	alpha-glucosidase, putative	0.0035	0.0337	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0013	0.0061	0.1802
Schistosoma mansoni	alpha-glucosidase	0.0137	0.1606	0.1606
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0017	0.0113	0.5
Brugia malayi	F/Y-rich N-terminus family protein	0.0017	0.0113	0.0502
Loa Loa (eye worm)	inward rectifying k channel family protein 1	0.0265	0.3206	1
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0317	0.0934
Schistosoma mansoni	alpha glucosidase	0.0035	0.0337	0.0337
Trypanosoma brucei	glucosidase, putative	0.0035	0.0337	1
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0014	0.0073	0.0073
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0186	0.052
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0013	0.0057	0.1701
Trichomonas vaginalis	conserved hypothetical protein	0.0013	0.0057	0.1701
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.001	0.002	0.002
Trichomonas vaginalis	helicase, putative	0.0013	0.0057	0.1701
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0014	0.0073	0.0073
Loa Loa (eye worm)	hypothetical protein	0.0265	0.3206	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.0512	0.2643
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.0186	0.2915
Schistosoma mansoni	cpg binding protein	0.006	0.0646	0.0646
Trichomonas vaginalis	conserved hypothetical protein	0.0013	0.0057	0.1701
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.0512	0.1546
Echinococcus granulosus	cpg binding protein	0.006	0.0646	0.0646
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0035	0.0337	0.1704
Trichomonas vaginalis	alpha-glucosidase, putative	0.0013	0.0061	0.1802
Schistosoma mansoni	hypothetical protein	0.0808	1	1
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0035	0.0337	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.0186	1
Schistosoma mansoni	cpg binding protein	0.006	0.0646	0.0646
Schistosoma mansoni	coup transcription factor	0.001	0.002	0.002
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0035	0.0337	1
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0108	0.1241	0.3149
Onchocerca volvulus	Uncharacterized family 31 glucosidase KIAA1161 homolog	0.0013	0.0061	0.0399
Schistosoma mansoni	hypothetical protein	0.0034	0.0317	0.0317
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0017	0.0113	0.1768
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0186	0.052
Schistosoma mansoni	thyroid hormone receptor	0.001	0.002	0.002
Echinococcus granulosus	neutral alpha glucosidase AB	0.0035	0.0337	0.0337
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.001	0.002	0.002
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.0637	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.0091	0.0225
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0186	0.2168
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0016	0.0091	0.0091
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.0637	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0113	0.0291
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0016	0.0091	0.0091
Trichomonas vaginalis	alpha-glucosidase, putative	0.0013	0.0061	0.1802
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.0186	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0186	0.2915
Echinococcus multilocularis	GPCR, family 2	0.0016	0.0091	0.0091
Schistosoma mansoni	retinoic acid receptor RXR	0.001	0.002	0.002
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.001	0.002	0.002
Schistosoma mansoni	alpha-glucosidase	0.0137	0.1606	0.1606
Schistosoma mansoni	hypothetical protein	0.0016	0.0091	0.0091
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0013	0.0057	0.1701
Loa Loa (eye worm)	hypothetical protein	0.0265	0.3206	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0113	0.0291
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0016	0.0091	0.0091
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0013	0.0057	0.1701
Loa Loa (eye worm)	hypothetical protein	0.0265	0.3206	1
Echinococcus multilocularis	dnaJ subfamily B	0.0808	1	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.001	0.002	0.002
Leishmania major	alpha glucosidase II subunit, putative	0.0035	0.0337	0.4801
Echinococcus multilocularis	microtubule associated protein 2	0.0682	0.8418	0.8418
Echinococcus granulosus	microtubule associated protein 2	0.0682	0.8418	0.8418
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.0186	0.2915
Echinococcus multilocularis	cpg binding protein	0.006	0.0646	0.0646
Brugia malayi	CXXC zinc finger family protein	0.0057	0.0606	0.3147
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0035	0.0337	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0337	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.001	0.002	0.002
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.001	0.002	0.002
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0059	0.0637	1
Entamoeba histolytica	acyl-coA synthetase, putative	0.0023	0.0186	0.4515
Echinococcus granulosus	ecdysone induced protein 78C	0.001	0.002	0.002
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0113	0.0291
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0317	0.1598
Schistosoma mansoni	cpg binding protein	0.0057	0.0606	0.0606
Schistosoma mansoni	microtubule-associated protein tau	0.0682	0.8418	0.8418
Trichomonas vaginalis	alpha-glucosidase, putative	0.0035	0.0337	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0186	0.2915
Schistosoma mansoni	thyroid hormone receptor	0.001	0.002	0.002
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.012	0.1401	0.1401
Trichomonas vaginalis	conserved hypothetical protein	0.0013	0.0057	0.1701
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.0637	0.0637
Toxoplasma gondii	hypothetical protein	0.0265	0.3206	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0186	0.2168
Trichomonas vaginalis	alpha-glucosidase, putative	0.0035	0.0337	1
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0061	0.0129
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.0186	0.2915
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.001	0.002	0.002
Onchocerca volvulus		0.0092	0.1045	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.001	0.002	0.002
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0016	0.0091	0.0091
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0014	0.0073	0.0073
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.001	0.002	0.002
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0113	0.0291
Trichomonas vaginalis	alpha-glucosidase, putative	0.0035	0.0337	1
Echinococcus multilocularis	FTZ F1 alpha	0.001	0.002	0.002
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.001	0.002	0.002
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.0637	0.0637

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	< 5 %	Inhibition of beta-hematin formation assessed as inhibition of flavoprotein polymerization at 5 to 100 mM after 48 hrs	ChEMBL.	18835067
Inhibition (functional)	= 64.6 %	Antimalarial activity against chloroquine-sensitive Plasmodium berghei ANKA infected BALB/c mice (Mus musculus) erythrocytes at 10 uM after 18 hrs as reduced hemoglobin hydrolysis	ChEMBL.	18835067

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: CHEMBL488365

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 992840