TDR Targets

Basic information

Technical information

TDR Targets ID: 1520727
Name: NCGC00141042-01
MW: 454.539 | Formula: C24H26N2O5S
H donors: 1 H acceptors: 3 LogP: 3.77 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)S(=O)(=O)N(c1ccc(cc1)C)CC(=O)NCc1ccccc1OC
InChi: 1S/C24H26N2O5S/c1-18-8-10-20(11-9-18)26(32(28,29)22-14-12-21(30-2)13-15-22)17-24(27)25-16-19-6-4-5-7-23(19)31-3/h4-15H,16-17H2,1-3H3,(H,25,27)
InChiKey: ZAGHYGMOKMJCDA-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	ubiquitin specific peptidase 1	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	TAR DNA binding protein	Starlite/ChEMBL	No references
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Echinococcus granulosus	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus multilocularis	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	RNA recognition motif domain containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	hypothetical protein	0.0019	0.0531	0.1384
Schistosoma mansoni	3-oxoacyl-[ACP] reductase	0.0012	0.015	0.039
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0531	0.0687
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0012	0.015	0.0013
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.384	1
Brugia malayi	MH2 domain containing protein	0.0144	0.7737	1
Brugia malayi	Cytochrome P450 family protein	0.0012	0.0137	0.0177
Onchocerca volvulus		0.0012	0.015	0.5
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.0531	0.0687
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.0531	0.0687
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0012	0.015	0.0013
Mycobacterium ulcerans	3-ketoacyl-ACP reductase	0.0012	0.015	0.0013
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.384	0.4963
Mycobacterium ulcerans	enoyl-(acyl carrier protein) reductase	0.0183	1	1
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0012	0.015	0.0013
Plasmodium falciparum	enoyl-acyl carrier reductase	0.0183	1	1
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0012	0.015	0.0013
Trichomonas vaginalis	hypothetical protein	0.0183	1	0.5
Echinococcus granulosus	3 oxoacyl acyl carrier protein reductase	0.0012	0.015	0.039
Mycobacterium ulcerans	short chain dehydrogenase	0.0012	0.015	0.0013
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.2901	0.375
Leishmania major	oxidoreductase-like protein	0.0012	0.015	1
Mycobacterium ulcerans	short chain dehydrogenase	0.0012	0.015	0.0013
Mycobacterium tuberculosis	NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase)	0.0183	1	1
Mycobacterium ulcerans	short chain dehydrogenase	0.0012	0.015	0.0013
Schistosoma mansoni	hypothetical protein	0.0041	0.1804	0.4699
Entamoeba histolytica	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0012	0.015	0.5
Trypanosoma cruzi	beta-ketoacyl-ACP reductase	0.0012	0.015	1
Schistosoma mansoni	hypothetical protein	0.0019	0.0531	0.1384
Toxoplasma gondii	enoyl-acyl carrier reductase ENR	0.0183	1	1
Mycobacterium ulcerans	3-ketoacyl-ACP reductase	0.0012	0.015	0.0013
Echinococcus multilocularis	tar DNA binding protein	0.0076	0.384	1
Loa Loa (eye worm)	RNA binding protein	0.0076	0.384	0.4963
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.2901	0.375
Loa Loa (eye worm)	hypothetical protein	0.0012	0.015	0.0194
Trypanosoma brucei	oxidoreductase-like protein	0.0012	0.015	1
Mycobacterium ulcerans	3-alpha-hydroxysteroid dehydrogenase	0.0012	0.015	0.0013
Mycobacterium ulcerans	short chain dehydrogenase	0.0012	0.015	0.0013
Brugia malayi	RNA recognition motif domain containing protein	0.0076	0.384	0.4963
Loa Loa (eye worm)	oxidoreductase	0.0012	0.015	0.0194
Loa Loa (eye worm)	retinol dehydrogenase 12	0.0012	0.015	0.0194
Mycobacterium ulcerans	short chain dehydrogenase	0.0012	0.015	0.0013
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0012	0.015	0.0194
Schistosoma mansoni	hypothetical protein	0.0019	0.0531	0.1384
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.384	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.1804	0.2332
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.2901	0.375
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0019	0.0531	0.1384
Brugia malayi	TAR-binding protein	0.0076	0.384	0.4963
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.7737	1
Mycobacterium ulcerans	short chain dehydrogenase	0.0012	0.015	0.0013
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0019	0.0531	0.1384
Mycobacterium ulcerans	3-ketoacyl-ACP reductase	0.0012	0.015	0.0013
Leishmania major	dehydrogenase/oxidoreductase-like protein	0.0012	0.015	1
Echinococcus granulosus	GPCR family 2	0.0019	0.0531	0.1384
Mycobacterium ulcerans	short chain dehydrogenase	0.0012	0.015	0.0013
Echinococcus multilocularis	3 oxoacyl acyl carrier protein reductase	0.0012	0.015	0.039
Mycobacterium ulcerans	short chain dehydrogenase	0.0012	0.015	0.0013
Leishmania major	3-oxoacyl-ACP reductase, putative	0.0012	0.015	1
Mycobacterium ulcerans	20-beta-hydroxysteroid dehydrogenase FabG3	0.0012	0.015	0.0013
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.7737	1
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.384	1
Schistosoma mansoni	hypothetical protein	0.0019	0.0531	0.1384
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0012	0.015	0.0013
Leishmania major	dehydrogenase/oxidoreductase-like protein	0.0012	0.015	1
Mycobacterium ulcerans	short chain dehydrogenase	0.0012	0.015	0.0013
Mycobacterium ulcerans	3-ketoacyl-ACP reductase	0.0012	0.015	0.0013
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.384	1
Mycobacterium leprae	NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE)	0.0183	1	1
Mycobacterium ulcerans	short chain dehydrogenase	0.0012	0.015	0.0013
Mycobacterium ulcerans	3-oxoacyl-ACP reductase	0.0012	0.015	0.0013
Plasmodium vivax	enoyl-acyl carrier protein reductase	0.0183	1	1
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0012	0.015	0.0013
Echinococcus multilocularis	GPCR, family 2	0.0019	0.0531	0.1384
Loa Loa (eye worm)	cytochrome P450 family protein	0.0012	0.0137	0.0177
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0012	0.015	0.0194
Brugia malayi	RNA binding protein	0.0076	0.384	0.4963
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0019	0.0531	0.1384
Mycobacterium ulcerans	oxidoreductase	0.0012	0.015	0.0013
Mycobacterium ulcerans	3-ketoacyl-ACP reductase	0.0012	0.015	0.0013
Trypanosoma cruzi	beta-ketoacyl-ACP reductase	0.0012	0.015	1
Mycobacterium ulcerans	short chain dehydrogenase	0.0012	0.015	0.0013
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0019	0.0531	0.1384
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.384	1
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0012	0.015	0.0013
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.1804	0.2332
Wolbachia endosymbiont of Brugia malayi	enoyl-ACP reductase	0.0183	1	1
Mycobacterium ulcerans	3-oxoacyl-ACP reductase	0.0012	0.015	0.0013
Brugia malayi	Cytochrome P450 family protein	0.0012	0.0137	0.0177
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.0531	0.0687
Leishmania major	pteridine reductase 1	0.0012	0.015	1
Trypanosoma brucei	beta-ketoacyl-ACP reductase	0.0012	0.015	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.2901	0.375
Schistosoma mansoni	dihydropteridine reductase	0.0012	0.015	0.039
Trypanosoma cruzi	oxidoreductase-like protein, putative	0.0012	0.015	1
Onchocerca volvulus		0.0012	0.015	0.5
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0012	0.015	0.0194
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.384	0.4963
Echinococcus granulosus	tar DNA binding protein	0.0076	0.384	1
Loa Loa (eye worm)	CYP4Cod1	0.0012	0.0137	0.0177
Trypanosoma brucei	pteridine reductase 1	0.0012	0.015	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0012	0.0137	0.0177
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0012	0.015	0.0013
Mycobacterium ulcerans	short chain dehydrogenase	0.0012	0.015	0.0013

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.2239 uM	PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	3.1623 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	3.5481 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	19.9526 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813]	ChEMBL.	No reference

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: CHEMBL1711708

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1520727