TDR Targets

Basic information

Technical information

TDR Targets ID: 1216541
Name: 2-[2-[(3,4-dimethoxyphenyl)amino]-2-oxoethyl] sulfanylpyridine-3-carboxylic acid
MW: 348.374 | Formula: C16H16N2O5S
H donors: 2 H acceptors: 4 LogP: 2.07 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(ccc1OC)NC(=O)CSc1ncccc1C(=O)O
InChi: 1S/C16H16N2O5S/c1-22-12-6-5-10(8-13(12)23-2)18-14(19)9-24-15-11(16(20)21)4-3-7-17-15/h3-8H,9H2,1-2H3,(H,18,19)(H,20,21)
InChiKey: ZUJHTHYFLUJHIQ-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

2-[2-[(3,4-dimethoxyphenyl)amino]-2-oxo-ethyl]sulfanylpyridine-3-carboxylic acid
2-[[2-[(3,4-dimethoxyphenyl)amino]-2-oxoethyl]thio]-3-pyridinecarboxylic acid
2-[[2-[(3,4-dimethoxyphenyl)amino]-2-keto-ethyl]thio]nicotinic acid
NCGC00139706-01
2-[(3,4-Dimethoxy-phenylcarbamoyl)-methylsulfanyl]-nicotinic acid
BAS 04448021
K786-0149

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	polymerase (DNA directed) iota	Starlite/ChEMBL	No references
Homo sapiens	ubiquitin specific peptidase 1	Starlite/ChEMBL	No references
Homo sapiens	tyrosyl-DNA phosphodiesterase 1	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	Get druggable targets OG5_129037	All targets in OG5_129037
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	Get druggable targets OG5_129037	All targets in OG5_129037
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	Get druggable targets OG5_129037	All targets in OG5_129037
Echinococcus multilocularis	transcription factor Dp 1	Get druggable targets OG5_129037	All targets in OG5_129037
Trypanosoma congolense	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	Get druggable targets OG5_129037	All targets in OG5_129037
Trypanosoma brucei gambiense	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	Get druggable targets OG5_129037	All targets in OG5_129037
Echinococcus granulosus	transcription factor Dp 1	Get druggable targets OG5_129037	All targets in OG5_129037
Cryptosporidium parvum	tyrosyl-DNA phodphodiesterase 1 (tdp1)	Get druggable targets OG5_129037	All targets in OG5_129037
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	Get druggable targets OG5_129037	All targets in OG5_129037
Leishmania mexicana	tyrosyl-DNA phosphodiesterase-like protein	Get druggable targets OG5_129037	All targets in OG5_129037
Leishmania major	tyrosyl-DNA phosphodiesterase 1	Get druggable targets OG5_129037	All targets in OG5_129037
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	Get druggable targets OG5_129037	All targets in OG5_129037
Cryptosporidium hominis	hypothetical protein	Get druggable targets OG5_129037	All targets in OG5_129037
Leishmania infantum	tyrosyl-DNA phosphodiesterase 1	Get druggable targets OG5_129037	All targets in OG5_129037
Leishmania braziliensis	tyrosyl-DNA phosphodiesterase, putative;with=GeneDB:LinJ33_V3.3210	Get druggable targets OG5_129037	All targets in OG5_129037
Schistosoma japonicum	ko:K01113 phosphodiesterase/alkaline phosphatase D [EC3.1.4.1], putative	Get druggable targets OG5_129037	All targets in OG5_129037
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	Get druggable targets OG5_129037	All targets in OG5_129037
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	Get druggable targets OG5_129037	All targets in OG5_129037
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	Get druggable targets OG5_129037	All targets in OG5_129037
Leishmania donovani	tyrosyl-DNA phosphodiesterase-like protein	Get druggable targets OG5_129037	All targets in OG5_129037
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	Get druggable targets OG5_129037	All targets in OG5_129037

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
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.1579	1
Onchocerca volvulus		0.0027	0.206	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0016	0.0495	0.0495
Echinococcus multilocularis	dna polymerase kappa	0.0023	0.1564	0.1564
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.1579	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.1564	0.1136
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.206	0.206
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.1579	0.1397
Echinococcus granulosus	lamin dm0	0.0027	0.206	0.206
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0694	0.0694
Mycobacterium ulcerans	DNA polymerase IV	0.0023	0.1564	0.983
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.7785	0.767
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.1579	1
Mycobacterium ulcerans	DNA polymerase IV	0.0023	0.1564	0.983
Loa Loa (eye worm)	hypothetical protein	0.0027	0.206	0.206
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.7785	0.767
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.7785	0.767
Echinococcus multilocularis	dna polymerase eta	0.0023	0.1564	0.1564
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.008	1	1
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0023	0.1564	0.1564
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.1564	0.1136
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0065	0.7785	0.7785
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.008	1	1
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.1579	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.1564	0.1136
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0023	0.1564	0.5
Echinococcus granulosus	lamin	0.0027	0.206	0.206
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.1579	0.1397
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0694	0.0694
Loa Loa (eye worm)	hypothetical protein	0.0051	0.5717	0.5717
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0016	0.0495	0.0495
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.1579	0.0018
Echinococcus granulosus	intermediate filament protein	0.0027	0.206	0.206
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0017	0.0694	0.5
Trichomonas vaginalis	DNA polymerase eta, putative	0.0023	0.1564	0.5
Schistosoma mansoni	lamin	0.0027	0.206	0.1646
Loa Loa (eye worm)	hypothetical protein	0.0023	0.1564	0.1564
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.1579	0.0018
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0694	0.0694
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.1579	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.1579	0.5
Loa Loa (eye worm)	hypothetical protein	0.0035	0.33	0.33
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.7785	0.767
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.1564	0.1136
Plasmodium vivax	acyl-CoA synthetase, putative	0.0017	0.0694	0.5
Entamoeba histolytica	acyl-coA synthetase, putative	0.0023	0.1579	0.0018
Echinococcus granulosus	transcription factor Dp 1	0.0046	0.4979	0.4979
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0495	0.0495
Mycobacterium ulcerans	hypothetical protein	0.0023	0.1579	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.1579	0.0018
Loa Loa (eye worm)	hypothetical protein	0.0026	0.1987	0.1987
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0016	0.0495	0.0495
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.1579	0.1397
Echinococcus multilocularis	musashi	0.0027	0.206	0.206
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.008	1	1
Trypanosoma brucei	unspecified product	0.0023	0.1564	0.1136
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0016	0.0495	0.0495
Brugia malayi	intermediate filament protein	0.0027	0.206	0.1889
Plasmodium falciparum	acyl-CoA synthetase	0.0017	0.0694	0.5
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0023	0.1564	0.1124
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.1579	1
Schistosoma mansoni	DNA polymerase eta	0.0023	0.1564	0.1124
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0051	0.5717	0.5625
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.7785	0.767
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0023	0.1564	0.1564
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.1564	0.1136
Loa Loa (eye worm)	hypothetical protein	0.0023	0.1579	0.1579
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.1579	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0694	0.0694
Loa Loa (eye worm)	TAR-binding protein	0.0065	0.7785	0.7785
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.008	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.1564	0.1136
Schistosoma mansoni	intermediate filament proteins	0.0027	0.206	0.1646
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.1564	0.1136
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0694	0.0694
Echinococcus multilocularis	lamin	0.0027	0.206	0.206
Loa Loa (eye worm)	RNA binding protein	0.0065	0.7785	0.7785
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.1564	0.1136
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0017	0.0694	0.139
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0023	0.1564	0.1564
Echinococcus granulosus	GPCR family 2	0.0016	0.0495	0.0495
Brugia malayi	Intermediate filament tail domain containing protein	0.0027	0.206	0.1889
Echinococcus multilocularis	lamin dm0	0.0027	0.206	0.206
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.008	1	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.0495	0.029
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.1579	0.5
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.008	1	1
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0023	0.1564	0.9853
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.1564	0.1136
Echinococcus multilocularis	GPCR, family 2	0.0016	0.0495	0.0495
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.008	1	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.1579	0.1579
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0014	0.0211	0.0211
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0023	0.1564	0.9853
Echinococcus multilocularis	tar DNA binding protein	0.0065	0.7785	0.7785
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.1564	0.1136
Onchocerca volvulus		0.0027	0.206	1
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.008	1	1
Trypanosoma brucei	DNA polymerase eta, putative	0.0023	0.1564	0.1136
Schistosoma mansoni	hypothetical protein	0.0035	0.33	0.2951
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.1579	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.1579	0.1579
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.0495	0.029
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.008	1	1
Echinococcus multilocularis	transcription factor Dp 1	0.0046	0.4979	0.4979
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.1564	0.1136
Giardia lamblia	DINP protein human, muc B family	0.0023	0.1564	0.5
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.1579	1
Echinococcus granulosus	dna polymerase kappa	0.0023	0.1564	0.1564
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0023	0.1564	0.1124
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0051	0.5717	0.5717
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.1579	0.0018
Brugia malayi	TAR-binding protein	0.0065	0.7785	0.7737
Brugia malayi	ImpB/MucB/SamB family protein	0.0023	0.1564	0.1382
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.1564	0.1136
Brugia malayi	ImpB/MucB/SamB family protein	0.0023	0.1564	0.1382
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.1579	0.0018
Echinococcus granulosus	tar DNA binding protein	0.0065	0.7785	0.7785
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.1564	0.1136
Brugia malayi	RNA binding protein	0.0065	0.7785	0.7737
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.0495	0.0495
Schistosoma mansoni	lamin	0.0027	0.206	0.1646
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0051	0.5717	0.5625
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.33	0.3156
Brugia malayi	RNA recognition motif domain containing protein	0.0065	0.7785	0.7737
Echinococcus granulosus	dna polymerase eta	0.0023	0.1564	0.1564
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.206	0.206

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.7079 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (binding)	= 1.4125 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	5.6234 uM	PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference
Potency (functional)	56.2341 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	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: CHEMBL1325073

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1216541