TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 565.083 | Formula: C29H29ClN4O4S
H donors: 0 H acceptors: 3 LogP: 5.31 Rotable bonds: 6
Rule of 5 violations (Lipinski): 2
SMILES: Clc1cccc(c1)n1ncc(c(c1=O)OC1CCCC1)N1CCN(CC1)S(=O)(=O)c1ccc2c(c1)cccc2
InChi: 1S/C29H29ClN4O4S/c30-23-8-5-9-24(19-23)34-29(35)28(38-25-10-3-4-11-25)27(20-31-34)32-14-16-33(17-15-32)39(36,37)26-13-12-21-6-1-2-7-22(21)18-26/h1-2,5-9,12-13,18-20,25H,3-4,10-11,14-17H2
InChiKey: WTHRKRROCOIOLD-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
Candida albicans	beta-1,3-glucan synthase similar to S. cerevisiae GSC2 (YGR032W) and FKS1 (YLR342W) beta-1,3-glucan synthase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Candida albicans	glucan synthase	Get druggable targets OG5_127693	All targets in OG5_127693
Candida albicans	beta-1,3-glucan synthase similar to S. cerevisiae GSC2 (YGR032W) and FKS1 (YLR342W) beta-1,3-glucan synthase	Get druggable targets OG5_127693	All targets in OG5_127693
Toxoplasma gondii	1,3-beta-glucan synthase component protein	Get druggable targets OG5_127693	All targets in OG5_127693
Candida albicans	similar to S. cerevisiae FKS3 (YMR306W) 1,3-beta glucan synthase	Get druggable targets OG5_127693	All targets in OG5_127693
Candida albicans	C terminus of glucan synthase	Get druggable targets OG5_127693	All targets in OG5_127693
Candida albicans	N terminus of glucan synthase	Get druggable targets OG5_127693	All targets in OG5_127693
Candida albicans	C terminus of glucan synthase	Get druggable targets OG5_127693	All targets in OG5_127693
Candida albicans	beta-1,3-glucan synthase similar to S. cerevisiae GSC2 (YGR032W) and FKS1 (YLR342W) beta-1,3-glucan synthase	Get druggable targets OG5_127693	All targets in OG5_127693
Neospora caninum	hypothetical protein	Get druggable targets OG5_127693	All targets in OG5_127693
Candida albicans	N terminus of glucan synthase	Get druggable targets OG5_127693	All targets in OG5_127693

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
Loa Loa (eye worm)	intermediate filament protein	0.003	0.039	0.039
Trypanosoma brucei	hypothetical protein, conserved	0.0026	0.0307	0.3351
Entamoeba histolytica	recQ family helicase, putative	0.0022	0.0225	0.0344
Schistosoma mansoni	ap endonuclease	0.0021	0.0201	0.1192
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0011	0	0.0001
Loa Loa (eye worm)	ATP-dependent DNA helicase	0.0022	0.0225	0.0225
Trichomonas vaginalis	DNA polymerase eta, putative	0.0045	0.0715	0.0814
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0378	0.0378
Trichomonas vaginalis	DNA helicase recq1, putative	0.0022	0.0225	0.0037
Trypanosoma brucei	DNA polymerase IV, putative	0.0045	0.0715	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0715	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0034	0.0485	0.6246
Loa Loa (eye worm)	RecQ helicase	0.0022	0.0225	0.0225
Echinococcus multilocularis	dna polymerase kappa	0.0045	0.0715	0.4239
Loa Loa (eye worm)	runx1	0.0061	0.105	0.105
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0021	0.0201	0.6554
Schistosoma mansoni	intermediate filament proteins	0.003	0.039	0.2309
Echinococcus multilocularis	bloom syndrome protein	0.0022	0.0225	0.133
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0715	1
Plasmodium falciparum	holo-[acyl-carrier-protein] synthase, putative	0.0026	0.0307	1
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0021	0.0201	0.0309
Toxoplasma gondii	exonuclease III APE	0.0021	0.0201	0.039
Trypanosoma brucei	DNA polymerase kappa, putative	0.0034	0.0485	0.6246
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0023	0.0253	0.7405
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0321	0.6519	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0715	1
Leishmania major	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0022	0.0225	0.5999
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0045	0.0715	0.0814
Loa Loa (eye worm)	hypothetical protein	0.003	0.039	0.039
Onchocerca volvulus		0.003	0.039	0.039
Echinococcus granulosus	ATP dependent DNA helicase Q5	0.0022	0.0225	0.133
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0715	1
Schistosoma mansoni	lamin	0.003	0.039	0.2309
Schistosoma mansoni	ap endonuclease	0.0021	0.0201	0.1192
Trypanosoma brucei	DNA polymerase kappa, putative	0.0018	0.015	0.0792
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0021	0.0201	0.0201
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0157	0.3065	1
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0485	0.0485
Schistosoma mansoni	thyroid hormone receptor	0.0011	0	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0225	0.0225
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0011	0	0.0001
Brugia malayi	ImpB/MucB/SamB family protein	0.0016	0.0101	0.0101
Onchocerca volvulus		0.0486	1	1
Echinococcus multilocularis	dna polymerase eta	0.0016	0.0101	0.0598
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0321	0.6519	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0715	1
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0021	0.0201	0.1191
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0045	0.0715	1
Trichomonas vaginalis	DNA helicase recq, putative	0.0022	0.0225	0.0037
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0101	0.0101
Echinococcus multilocularis	Protein lozenge	0.0061	0.105	0.6224
Plasmodium falciparum	ATP-dependent DNA helicase Q1	0.0022	0.0225	0.2211
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0022	0.0225	0.0224
Echinococcus granulosus	L aminoadipate semialdehyde	0.0091	0.1688	1
Schistosoma mansoni	nuclear hormone receptor	0.0011	0	0.0001
Schistosoma mansoni	DNA polymerase eta	0.0016	0.0101	0.0599
Giardia lamblia	Fructose-bisphosphate aldolase	0.0321	0.6519	1
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0021	0.0201	0.0309
Loa Loa (eye worm)	hypothetical protein	0.0486	1	1
Toxoplasma gondii	4'-phosphopantetheinyl transferase superfamily protein	0.0026	0.0307	0.0595
Echinococcus granulosus	dna polymerase eta	0.0016	0.0101	0.0598
Treponema pallidum	4'-phosphopantetheinyl transferase	0.0026	0.0307	0.0471
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0091	0.1688	1
Loa Loa (eye worm)	hypothetical protein	0.0486	1	1
Wolbachia endosymbiont of Brugia malayi	4'-phosphopantetheinyl transferase	0.0026	0.0307	1
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0022	0.0225	0.0435
Echinococcus granulosus	intermediate filament protein	0.003	0.039	0.2309
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0023	0.0253	0.0514
Schistosoma mansoni	lozenge	0.0061	0.105	0.6224
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0011	0	0.0001
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0011	0	0.0001
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0715	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0011	0	0.0001
Giardia lamblia	Sgs1 DNA helicase, putative	0.0022	0.0225	0.0037
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0045	0.0715	1
Schistosoma mansoni	lamin	0.003	0.039	0.2309
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0021	0.0201	0.1629
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0016	0.01	0.01
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0016	0.0101	0.0599
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0253	0.2481
Toxoplasma gondii	BRCA1 C Terminus (BRCT) domain-containing protein	0.0012	0.0023	0.0044
Brugia malayi	exodeoxyribonuclease III family protein	0.0021	0.0201	0.0201
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0157	0.3065	1
Brugia malayi	intermediate filament protein	0.003	0.039	0.039
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0022	0.0225	0.0435
Brugia malayi	Bloom's syndrome protein homolog	0.0022	0.0225	0.0224
Brugia malayi	ImpB/MucB/SamB family protein	0.0016	0.0101	0.0101
Trypanosoma brucei	DNA polymerase kappa, putative	0.0018	0.015	0.0792
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0321	0.6519	1
Echinococcus granulosus	ATP dependent DNA helicase Q1	0.0022	0.0225	0.133
Leishmania major	phosphopantetheinyl transferase-like protein	0.0026	0.0307	1
Entamoeba histolytica	hypothetical protein	0.0026	0.0307	0.0471
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0021	0.0201	0.4863
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0056	0.0056
Echinococcus granulosus	dna polymerase kappa	0.0045	0.0715	0.4239
Schistosoma mansoni	retinoic acid receptor RXR	0.0011	0	0.0001
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0021	0.0201	0.0338
Schistosoma mansoni	RAR-like nuclear receptor	0.0011	0	0.0001
Treponema pallidum	fructose-bisphosphate aldolase	0.0321	0.6519	1
Leishmania major	DNA polymerase kappa, putative	0.0023	0.0253	0.7405
Loa Loa (eye worm)	hypothetical protein	0.0091	0.1688	0.1688
Chlamydia trachomatis	holo [acyl-carrier protein] synthase	0.0026	0.0307	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0715	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0715	1
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0016	0.0101	0.0599
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0321	0.6519	1
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0014	0.0067	0.0398
Toxoplasma gondii	4'-phosphopantetheinyl transferase domain-containing protein	0.0026	0.0307	0.0595
Mycobacterium ulcerans	phosphopantetheinyl transferase, PptII	0.0026	0.0307	0.0369
Echinococcus multilocularis	ATP dependent DNA helicase Q1	0.0022	0.0225	0.133
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.003	0.039	0.039
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0045	0.0715	1
Schistosoma mansoni	DNA helicase recq1	0.0022	0.0225	0.133
Echinococcus multilocularis	musashi	0.003	0.039	0.2309
Giardia lamblia	DINP protein human, muc B family	0.0023	0.0253	0.0083
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0321	0.6519	1
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0091	0.1688	1
Echinococcus granulosus	bloom syndrome protein	0.0022	0.0225	0.133
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0021	0.0201	0.1191
Trypanosoma brucei	DNA polymerase IV, putative	0.0045	0.0715	1
Trypanosoma brucei	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0022	0.0225	0.201
Trypanosoma brucei	unspecified product	0.0038	0.0563	0.7519
Schistosoma mansoni	thyroid hormone receptor	0.0011	0	0.0001
Toxoplasma gondii	1,3-beta-glucan synthase component protein	0.0256	0.5159	1
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0014	0.0067	0.0398
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0091	0.1688	0.1687
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0021	0.0201	0.1629
Brugia malayi	Intermediate filament tail domain containing protein	0.003	0.039	0.039
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0067	0.0067
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0321	0.6519	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0321	0.6519	1
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0016	0.0101	0.0101
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.0022	0.0225	0.2211
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0011	0	0.0001
Schistosoma mansoni	coup transcription factor	0.0011	0	0.0001
Echinococcus granulosus	lamin dm0	0.003	0.039	0.2309
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0321	0.6519	1
Trichomonas vaginalis	DNA helicase recq, putative	0.0022	0.0225	0.0037
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0021	0.0201	0.1629
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0016	0.0101	0.0598
Echinococcus multilocularis	lamin dm0	0.003	0.039	0.2309
Mycobacterium ulcerans	DNA polymerase IV	0.0045	0.0715	0.1795
Onchocerca volvulus		0.0091	0.1688	0.1687
Echinococcus granulosus	lamin	0.003	0.039	0.2309
Trypanosoma brucei	DNA polymerase kappa, putative	0.0018	0.015	0.0792
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0056	0.0056
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0321	0.6519	1
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0016	0.0101	0.0598
Mycobacterium ulcerans	DNA polymerase IV	0.0045	0.0715	0.1795
Echinococcus multilocularis	ATP dependent DNA helicase Q5	0.0022	0.0225	0.133
Brugia malayi	polk-prov protein	0.0034	0.0485	0.0485
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0321	0.6519	1
Mycobacterium tuberculosis	holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie	0.0026	0.0307	0.0694
Trypanosoma cruzi	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0022	0.0225	0.201
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0016	0.0101	0.0155
Schistosoma mansoni	DNA helicase recq5	0.0022	0.0225	0.133
Echinococcus multilocularis	lamin	0.003	0.039	0.2309
Onchocerca volvulus		0.003	0.039	0.039
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0022	0.0225	0.0224
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0157	0.3065	1
Brugia malayi	cytoplasmic intermediate filament protein	0.0016	0.01	0.01
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0715	1
Plasmodium vivax	holo-[acyl-carrier-protein] synthase, putative	0.0026	0.0307	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0045	0.0715	1
Mycobacterium ulcerans	4'-phosphopantetheinyl transferase	0.0026	0.0307	0.0369
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0011	0	0.0001
Trypanosoma brucei	DNA polymerase IV, putative	0.0038	0.0563	0.7519

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.074 ug ml-1	Inhibition of Candida albicans BWP17 1,3-beta-glucan synthase	ChEMBL.	21489787
MIC100 (functional)	= 33.4 ug ml-1	Antifungal activity against Candida albicans C693	ChEMBL.	21489787

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: CHEMBL1770508

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 1562212