TDR Targets

Basic information

Technical information

TDR Targets ID: 506230
Name: 4-[3-(2-hydroxyphenyl)phenyl]sulfonyl-5-methy lsulfanylthiophene-2-carboximidamide
MW: 404.526 | Formula: C18H16N2O3S3
H donors: 2 H acceptors: 3 LogP: 3.81 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CSc1sc(cc1S(=O)(=O)c1cccc(c1)c1ccccc1O)C(=N)N
InChi: 1S/C18H16N2O3S3/c1-24-18-16(10-15(25-18)17(19)20)26(22,23)12-6-4-5-11(9-12)13-7-2-3-8-14(13)21/h2-10,21H,1H3,(H3,19,20)
InChiKey: HILJIBXTDYFDFX-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

4-[3-(2-hydroxyphenyl)phenyl]sulfonyl-5-methylsulfanyl-thiophene-2-carboxamidine
4-[3-(2-hydroxyphenyl)phenyl]sulfonyl-5-(methylthio)-2-thiophenecarboxamidine
4-[3-(2-hydroxyphenyl)phenyl]sulfonyl-5-methylsulfanyl-thiophene-2-carboximidamide
4-[3-(2-hydroxyphenyl)phenyl]sulfonyl-5-(methylthio)thiophene-2-carboxamidine

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	complement component 1, s subcomponent	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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0012	0.0011	0.0077
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0024	0.0322	0.0208
Plasmodium falciparum	glutathione reductase	0.0024	0.0322	0.0462
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0024	0.0322	1
Trichomonas vaginalis	DNA helicase recq, putative	0.0023	0.0296	0.0046
Echinococcus multilocularis	bloom syndrome protein	0.0023	0.0296	0.133
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.0024	0.0322	0.0462
Plasmodium vivax	thioredoxin reductase, putative	0.007	0.1465	1
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0023	0.0296	0.202
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0023	0.0296	0.202
Brugia malayi	Pre-SET motif family protein	0.0245	0.581	0.5761
Plasmodium falciparum	thioredoxin reductase	0.0024	0.0322	0.0462
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0024	0.0322	1
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0024	0.0322	0.2135
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0035	0.059	0.4026
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.0024	0.0322	0.0462
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0011	0.0000000002396
Echinococcus granulosus	bloom syndrome protein	0.0023	0.0296	0.133
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0024	0.0322	0.0462
Trichomonas vaginalis	glutathione reductase, putative	0.0024	0.0322	0.0087
Echinococcus granulosus	ATP dependent DNA helicase Q1	0.0023	0.0296	0.133
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0035	0.059	0.4026
Brugia malayi	exodeoxyribonuclease III family protein	0.0022	0.0266	0.0151
Mycobacterium tuberculosis	Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot	0.0024	0.0322	0.0462
Toxoplasma gondii	thioredoxin reductase	0.007	0.1465	1
Schistosoma mansoni	egf-like domain protein	0.0016	0.0116	0.0795
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0035	0.059	0.4026
Trypanosoma brucei	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0023	0.0296	0.0247
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0024	0.0322	0.2135
Echinococcus granulosus	ATP dependent DNA helicase Q5	0.0023	0.0296	0.133
Plasmodium vivax	ADP-dependent DNA helicase RecQ, putative	0.0012	0.0011	0.0077
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0024	0.0322	0.0462
Schistosoma mansoni	blooms syndrome DNA helicase	0.0012	0.0011	0.0077
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0016	0.0116	0.0795
Schistosoma mansoni	ap endonuclease	0.0022	0.0266	0.1817
Treponema pallidum	NADH oxidase	0.0024	0.0322	1
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0024	0.0322	1
Trypanosoma cruzi	trypanothione reductase, putative	0.007	0.1465	1
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0023	0.0296	0.0181
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0035	0.059	0.4026
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0234	0.0223
Brugia malayi	Bloom's syndrome protein homolog	0.0023	0.0296	0.0181
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0035	0.059	0.3509
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0022	0.0266	0.1817
Trichomonas vaginalis	mercuric reductase, putative	0.0024	0.0322	0.0087
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0024	0.0322	1
Trichomonas vaginalis	DNA helicase recq, putative	0.0023	0.0296	0.0046
Echinococcus multilocularis	ATP dependent DNA helicase Q5	0.0023	0.0296	0.133
Echinococcus granulosus	thioredoxin glutathione reductase	0.007	0.1465	1
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0022	0.0266	0.8998
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.0023	0.0296	0.0247
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0024	0.0322	0.0462
Leishmania major	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0023	0.0296	0.0247
Brugia malayi	Thioredoxin reductase	0.007	0.1465	0.1364
Brugia malayi	alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase	0.0018	0.0161	0.0045
Plasmodium falciparum	glutathione reductase	0.007	0.1465	1
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0116	0.0105
Entamoeba histolytica	recQ family helicase, putative	0.0023	0.0296	1
Schistosoma mansoni	ap endonuclease	0.0022	0.0266	0.1817
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0022	0.0266	0.1754
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0024	0.0322	0.0057
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0296	0.0285
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0024	0.0322	1
Brugia malayi	Pre-SET motif family protein	0.0035	0.059	0.0479
Loa Loa (eye worm)	bone morphogenetic protein 1b	0.0021	0.0234	0.0223
Giardia lamblia	Sgs1 DNA helicase, putative	0.0023	0.0296	0.003
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0034	0.0557	0.3271
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.0024	0.0322	0.2196
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0024	0.0322	0.0462
Loa Loa (eye worm)	multiple epidermal growth factor-like domains 6	0.0016	0.0116	0.0105
Echinococcus multilocularis	ATP dependent DNA helicase Q1	0.0023	0.0296	0.133
Brugia malayi	glutathione reductase	0.007	0.1465	0.1364
Plasmodium falciparum	thioredoxin reductase	0.007	0.1465	1
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0116	0.0105
Brugia malayi	Protein kinase domain containing protein	0.0132	0.3002	0.292
Plasmodium vivax	SET domain protein, putative	0.0035	0.059	0.4026
Loa Loa (eye worm)	RecQ helicase	0.0023	0.0296	0.0285
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0024	0.0322	0.2135
Trypanosoma brucei	trypanothione reductase	0.007	0.1465	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0022	0.0266	0.1754
Echinococcus multilocularis	Tolloid protein 1	0.0021	0.0234	0.087
Toxoplasma gondii	exonuclease III APE	0.0022	0.0266	0.1817
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0245	0.581	0.5806
Giardia lamblia	Hypothetical protein	0.0414	1	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0024	0.0322	0.2135
Loa Loa (eye worm)	hypothetical protein	0.0414	1	1
Plasmodium vivax	glutathione reductase, putative	0.007	0.1465	1
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0016	0.0116	0.0795
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0022	0.0266	0.111
Schistosoma mansoni	DNA helicase recq1	0.0023	0.0296	0.202
Loa Loa (eye worm)	hypothetical protein	0.0132	0.3002	0.2995
Trypanosoma cruzi	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0023	0.0296	0.1958
Trypanosoma cruzi	trypanothione reductase, putative	0.0024	0.0322	0.2135
Trichomonas vaginalis	set domain proteins, putative	0.0279	0.6652	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0035	0.059	0.4026
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0024	0.0322	0.1521
Loa Loa (eye worm)	ATP-dependent DNA helicase	0.0023	0.0296	0.0285
Loa Loa (eye worm)	hypothetical protein	0.0414	1	1
Trichomonas vaginalis	DNA helicase recq1, putative	0.0023	0.0296	0.0046
Echinococcus granulosus	histone lysine methyltransferase setb	0.0035	0.059	0.3509
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.007	0.1465	1
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0024	0.0322	0.0462
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0024	0.0322	0.0462
Loa Loa (eye worm)	hypothetical protein	0.0035	0.059	0.0579
Plasmodium falciparum	ATP-dependent DNA helicase Q1	0.0023	0.0296	0.0247
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0022	0.0266	0.8214
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0035	0.059	0.3509
Toxoplasma gondii	NADPH-glutathione reductase	0.0024	0.0322	0.2196
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0022	0.0266	0.111
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0023	0.0296	0.0181
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.0024	0.0322	0.0462
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0024	0.0322	0.2196
Loa Loa (eye worm)	low-density lipoprotein receptor repeat class B containing protein	0.0016	0.0116	0.0105
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.0024	0.0322	0.2196
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0024	0.0322	0.2135
Schistosoma mansoni	subfamily M12A unassigned peptidase (M12 family)	0.0021	0.0234	0.1596
Onchocerca volvulus		0.0035	0.059	0.0724
Schistosoma mansoni	DNA helicase recq5	0.0023	0.0296	0.202
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0022	0.0266	0.0255
Entamoeba histolytica	recQ family DNA helicase	0.0012	0.0011	0.0381
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0116	0.0105
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein	0.0018	0.0161	0.0045
Onchocerca volvulus		0.0279	0.6652	1
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0024	0.0322	0.5
Mycobacterium tuberculosis	Probable oxidoreductase	0.0024	0.0322	0.0462
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0024	0.0322	0.1521
Echinococcus granulosus	Tolloid protein 1	0.0021	0.0234	0.087
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0024	0.0322	0.2196
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0024	0.0322	0.5
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0024	0.0322	0.2135
Loa Loa (eye worm)	glutathione reductase	0.007	0.1465	0.1455
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0024	0.0322	0.2135
Loa Loa (eye worm)	thioredoxin reductase	0.007	0.1465	0.1455
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.0024	0.0322	0.0462
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0516	0.0506
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0024	0.0322	0.2135
Leishmania major	trypanothione reductase	0.007	0.1465	1
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0024	0.0322	0.0462
Echinococcus multilocularis	thioredoxin glutathione reductase	0.007	0.1465	1
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0024	0.0322	0.0462
Brugia malayi	Fibroblast growth factor family protein	0.0414	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 460 nM	Inhibition of Complement C1s subcomponent (unknown origin)	ChEMBL.	18242991
Ki (binding)	= 460 nM	Inhibition of Complement C1s subcomponent (unknown origin)	ChEMBL.	18242991

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

PubChem: 21057073

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 506230