TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 380.846 | Formula: C17H17ClN2O4S
H donors: 2 H acceptors: 3 LogP: 2.71 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(cc1)NS(=O)(=O)c1ccc2c(c1)C(=O)NC(CO2)(C)C
InChi: 1S/C17H17ClN2O4S/c1-17(2)10-24-15-8-7-13(9-14(15)16(21)19-17)25(22,23)20-12-5-3-11(18)4-6-12/h3-9,20H,10H2,1-2H3,(H,19,21)
InChiKey: NEYXIMLZAVQCIU-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
Homo sapiens	mannosyl (alpha-1,6-)-glycoprotein beta-1,2-N-acetylglucosaminyltransferase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	beta-12-n-acetylglucosaminyltransferase II	Get druggable targets OG5_133242	All targets in OG5_133242
Echinococcus granulosus	alpha 16 mannosyl glycoprotein	Get druggable targets OG5_133242	All targets in OG5_133242
Brugia malayi	UDP-GlcNAc:a-6-D-mannoside b1,2-N-acetylglucosaminyltransferase II	Get druggable targets OG5_133242	All targets in OG5_133242
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_133242	All targets in OG5_133242
Schistosoma japonicum	ko:K00736 alpha-1,6-mannosyl-glycoprotein [EC2.4.1.143], putative	Get druggable targets OG5_133242	All targets in OG5_133242
Echinococcus multilocularis	alpha 1,6 mannosyl glycoprotein	Get druggable targets OG5_133242	All targets in OG5_133242

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
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0176	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0176	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.0142	0.6071
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0525	0.0513
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0234	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.002	0.0176	0.7511
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.0234	0.0407
Brugia malayi	UDP-GlcNAc:a-6-D-mannoside b1,2-N-acetylglucosaminyltransferase II	0.0433	0.5447	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.002	0.0176	1
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0025	0.0234	1
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.002	0.0176	0.03
Brugia malayi	ImpB/MucB/SamB family protein	0.002	0.0176	0.03
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0025	0.0234	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0176	1
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0025	0.0234	1
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.002	0.0176	0.7511
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0007	0.0013	0.0546
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0155	0.0261
Schistosoma mansoni	DNA polymerase eta	0.002	0.0176	0.03
Loa Loa (eye worm)	hypothetical protein	0.0433	0.5447	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0025	0.0234	1
Entamoeba histolytica	acyl-coA synthetase, putative	0.0025	0.0234	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.0142	0.6071
Echinococcus multilocularis	dna polymerase kappa	0.002	0.0176	0.0163
Trypanosoma cruzi	DNA polymerase kappa, putative	0.002	0.0176	1
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0007	0.0013	0.0546
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0025	0.0234	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.0234	1
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0018	0.0155	0.5
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0234	0.0407
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.0142	0.6071
Trypanosoma cruzi	DNA polymerase eta, putative	0.002	0.0176	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.0142	0.6071
Trypanosoma brucei	DNA polymerase IV, putative	0.002	0.0176	1
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.002	0.0176	0.03
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0025	0.0234	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0525	0.0943
Leishmania major	DNA polymerase eta, putative	0.002	0.0176	0.7367
Entamoeba histolytica	deoxycytidyl transferase, putative	0.002	0.0176	0.7367
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.002	0.0176	0.7367
Trypanosoma brucei	DNA polymerase kappa, putative	0.0014	0.0097	0.5145
Echinococcus granulosus	dna polymerase eta	0.002	0.0176	0.03
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.002	0.0176	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0014	0.0097	0.5145
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0234	0.0407
Plasmodium vivax	acyl-CoA synthetase, putative	0.0018	0.0155	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0155	0.0261
Mycobacterium ulcerans	DNA polymerase IV	0.002	0.0176	0.7367
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0525	0.0943
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.0234	0.0407
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0155	0.0261
Mycobacterium tuberculosis	Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase)	0.0007	0.0013	0.0546
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0018	0.0155	0.6421
Brugia malayi	ImpB/MucB/SamB family protein	0.002	0.0176	0.03
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0155	0.0261
Trypanosoma brucei	DNA polymerase IV, putative	0.002	0.0176	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0525	0.0513
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0007	0.0013	0.0546
Loa Loa (eye worm)	hypothetical protein	0.002	0.0176	0.03
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.0234	1
Plasmodium falciparum	acyl-CoA synthetase	0.0018	0.0155	1
Mycobacterium tuberculosis	P-hydroxybenzoyl-AMP ligase FadD22	0.0007	0.0013	0.0546
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0047	0.0525	0.0943
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0018	0.0155	0.6617
Echinococcus multilocularis	dna polymerase eta	0.002	0.0176	0.0163
Toxoplasma gondii	Acetyl-coenzyme A synthetase 2, putative	0.0007	0.0013	0.5
Trichomonas vaginalis	DNA polymerase eta, putative	0.002	0.0176	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0025	0.0234	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0176	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0176	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0525	0.0943
Schistosoma mansoni	terminal deoxycytidyl transferase	0.002	0.0176	0.03
Schistosoma mansoni	beta-12-n-acetylglucosaminyltransferase II	0.0433	0.5447	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0234	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.0234	1
Echinococcus granulosus	alpha 16 mannosyl glycoprotein	0.0433	0.5447	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.002	0.0176	1
Trypanosoma brucei	unspecified product	0.0014	0.0097	0.5145
Trypanosoma brucei	DNA polymerase eta, putative	0.002	0.0176	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.002	0.0176	1
Giardia lamblia	DINP protein human, muc B family	0.002	0.0176	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0176	1
Echinococcus granulosus	dna polymerase kappa	0.002	0.0176	0.03
Echinococcus multilocularis	alpha 1,6 mannosyl glycoprotein	0.0433	0.5447	0.5441
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0176	1
Trypanosoma brucei	DNA polymerase IV, putative	0.002	0.0176	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0047	0.0525	0.0943
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0525	0.0943
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0025	0.0234	1
Mycobacterium tuberculosis	Probable peptide synthetase Nrp (peptide synthase)	0.0007	0.0013	0.0546
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0025	0.0234	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0234	0.0407
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0176	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0176	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0525	0.0943
Mycobacterium tuberculosis	Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase	0.0007	0.0013	0.0546
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.002	0.0176	0.0163
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0155	0.0261
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0007	0.0013	0.0546
Leishmania major	DNA polymerase kappa, putative	0.002	0.0176	0.7367
Mycobacterium ulcerans	hypothetical protein	0.0025	0.0234	1
Mycobacterium tuberculosis	Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0007	0.0013	0.0546
Trypanosoma brucei	unspecified product	0.0014	0.0097	0.5145
Toxoplasma gondii	propionate-CoA ligase	0.0007	0.0013	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0176	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0025	0.0234	1
Toxoplasma gondii	AMP-binding enzyme domain-containing protein	0.0007	0.0013	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0234	1
Mycobacterium ulcerans	DNA polymerase IV	0.002	0.0176	0.7367
Trypanosoma brucei	unspecified product	0.002	0.0176	1
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.002	0.0176	0.03
Trypanosoma brucei	DNA polymerase kappa, putative	0.0014	0.0097	0.5145
Mycobacterium tuberculosis	Peptide synthetase MbtE (peptide synthase)	0.0007	0.0013	0.0546
Onchocerca volvulus		0.0025	0.0234	1
Mycobacterium tuberculosis	Peptide synthetase MbtF (peptide synthase)	0.0007	0.0013	0.0546
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.0234	0.0407

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 5.7	Inhibition of human recombinant MGAT2 expressed in insect cell membrane using 2-oleoyl-sn-glycerol and oleoyl coenzyme A as substrate after 40 mins by Ellmans assay based rapidfire LCMS analysis	ChEMBL.	23541669

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: CHEMBL2376317

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 1766005