TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 604.117 | Formula: C28H34ClN5O6S
H donors: 2 H acceptors: 4 LogP: 3.31 Rotable bonds: 14
Rule of 5 violations (Lipinski): 2
SMILES: N=C/C(=C(\C(=O)Nc1cccc(c1)Cl)/OCC1(C)CC1)/N1CCN(CC1)S(=O)(=O)NCc1ccc(cc1)C(=O)OC
InChi: 1S/C28H34ClN5O6S/c1-28(10-11-28)19-40-25(26(35)32-23-5-3-4-22(29)16-23)24(17-30)33-12-14-34(15-13-33)41(37,38)31-18-20-6-8-21(9-7-20)27(36)39-2/h3-9,16-17,30-31H,10-15,18-19H2,1-2H3,(H,32,35)/b25-24-,30-17?
InChiKey: CAHWNZKANYUEEB-FKFGHBOGSA-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
Neospora caninum	hypothetical protein	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	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	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
Candida albicans	C terminus of 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	N 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
Candida albicans	similar to S. cerevisiae FKS3 (YMR306W) 1,3-beta 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
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0089	0.0934	0.0908
Mycobacterium ulcerans	lipase LipD	0.0038	0.023	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.023	0.5
Trichomonas vaginalis	esterase, putative	0.0038	0.023	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.0038	0.023	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.023	0.2459
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0064	0.0584	0.0557
Loa Loa (eye worm)	hypothetical protein	0.0038	0.023	0.2459
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0038	0.023	0.2459
Plasmodium vivax	hypothetical protein, conserved	0.0038	0.023	1
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0038	0.023	0.0611
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0038	0.023	0.1905
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0038	0.023	0.0611
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0038	0.0229	0.0201
Mycobacterium tuberculosis	Probable esterase LipL	0.0038	0.023	0.0611
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.023	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.0375	0.0348
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0038	0.0229	0.0201
Brugia malayi	Bromodomain containing protein	0.008	0.0812	0.8602
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0329	0.3522
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.0375	0.0348
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.0375	0.0348
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0038	0.023	0.023
Trichomonas vaginalis	penicillin-binding protein, putative	0.0038	0.023	0.5
Mycobacterium tuberculosis	Probable hydrolase	0.0038	0.023	0.0611
Loa Loa (eye worm)	hypothetical protein	0.0038	0.023	0.2459
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0038	0.023	0.023
Trichomonas vaginalis	penicillin-binding protein, putative	0.0038	0.023	0.5
Chlamydia trachomatis	holo [acyl-carrier protein] synthase	0.0025	0.0041	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.023	0.5
Mycobacterium ulcerans	hypothetical protein	0.0038	0.023	1
Mycobacterium leprae	conserved hypothetical protein	0.0038	0.023	1
Schistosoma mansoni	bromodomain containing protein	0.0068	0.0637	0.0637
Leishmania major	hypothetical protein, conserved	0.0038	0.023	1
Brugia malayi	Bromodomain containing protein	0.0041	0.0264	0.2299
Loa Loa (eye worm)	beta-lactamase	0.0038	0.023	0.2459
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0038	0.023	1
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0038	0.023	0.0611
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0375	0.0375
Mycobacterium ulcerans	esterase/lipase LipP	0.0038	0.023	1
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0748	0.8013
Plasmodium falciparum	holo-[acyl-carrier-protein] synthase, putative	0.0025	0.0041	0.5
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0024	0.0029	0.0029
Mycobacterium ulcerans	beta-lactamase	0.0038	0.023	1
Brugia malayi	beta-lactamase	0.0038	0.023	0.1905
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0089	0.0934	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.023	0.2459
Entamoeba histolytica	hypothetical protein	0.0025	0.0041	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0265	0.2837
Loa Loa (eye worm)	hypothetical protein	0.0038	0.023	0.2459
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0375	0.0375
Brugia malayi	beta-lactamase family protein	0.0038	0.023	0.1905
Mycobacterium tuberculosis	Conserved protein	0.0038	0.023	0.0611
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.023	0.5
Toxoplasma gondii	ABC1 family protein	0.0038	0.023	0.0582
Mycobacterium tuberculosis	Probable lipase LipD	0.0038	0.023	0.0611
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0375	0.0375
Mycobacterium tuberculosis	Conserved protein	0.0038	0.023	0.0611
Wolbachia endosymbiont of Brugia malayi	4'-phosphopantetheinyl transferase	0.0025	0.0041	0.5
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0038	0.023	0.0202
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.023	0.5
Echinococcus granulosus	L aminoadipate semialdehyde	0.0089	0.0934	0.0908
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0245	0.3128	1
Loa Loa (eye worm)	hypothetical protein	0.0089	0.0934	1
Toxoplasma gondii	1,3-beta-glucan synthase component protein	0.0256	0.3278	1
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0089	0.0934	0.0934
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0049	0.0375	0.4017
Loa Loa (eye worm)	hypothetical protein	0.0038	0.023	0.2459
Mycobacterium tuberculosis	Probable lipase LipE	0.0038	0.023	0.0611
Loa Loa (eye worm)	hypothetical protein	0.0043	0.03	0.3216
Brugia malayi	beta-lactamase family protein	0.0038	0.023	0.1905
Mycobacterium leprae	Probable lipase LipE	0.0038	0.023	1
Mycobacterium tuberculosis	Conserved protein	0.0038	0.023	0.0611
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0049	0.0375	0.3577
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0064	0.0584	0.0557
Onchocerca volvulus		0.0089	0.0934	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.0375	0.0348
Echinococcus multilocularis	microtubule associated protein 2	0.0736	1	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0038	0.023	0.0202
Schistosoma mansoni	microtubule-associated protein tau	0.0736	1	1
Treponema pallidum	4'-phosphopantetheinyl transferase	0.0025	0.0041	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.32 ug ml-1	Inhibition of glucan synthase in Candida albicans BWP17 membrane	ChEMBL.	22687744
MIC100 (functional)	= 0.52 ug ml-1	Antifungal activity against Candida albicans C693 by broth dilution method	ChEMBL.	22687744

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: CHEMBL2046734

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 1694847