TDR Targets

Basic information

Technical information

TDR Targets ID: 1541079
Name: N-(2-methoxy-5-methylphenyl)-2-[(6-pyridin-2- yl-[1,2,4]triazolo[5,4-f]pyridazin-3-yl)sulfa nyl]acetamide
MW: 406.461 | Formula: C20H18N6O2S
H donors: 1 H acceptors: 5 LogP: 2.45 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1NC(=O)CSc1nnc2n1nc(cc2)c1ccccn1)C
InChi: 1S/C20H18N6O2S/c1-13-6-8-17(28-2)16(11-13)22-19(27)12-29-20-24-23-18-9-7-15(25-26(18)20)14-5-3-4-10-21-14/h3-11H,12H2,1-2H3,(H,22,27)
InChiKey: FWUMYLVMTVXJHV-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

N-(2-methoxy-5-methyl-phenyl)-2-[[6-(2-pyridyl)-[1,2,4]triazolo[5,4-f]pyridazin-3-yl]sulfanyl]acetamide
N-(2-methoxy-5-methylphenyl)-2-[[6-(2-pyridyl)-[1,2,4]triazolo[5,4-f]pyridazin-3-yl]thio]acetamide
N-(2-methoxy-5-methyl-phenyl)-2-[[6-(2-pyridyl)-[1,2,4]triazolo[5,4-f]pyridazin-3-yl]thio]acetamide
N-(2-methoxy-5-methyl-phenyl)-2-[(6-pyridin-2-yl-[1,2,4]triazolo[5,4-f]pyridazin-3-yl)sulfanyl]ethanamide
ZINC05168385

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium ulcerans	dihydropteroate synthase 2 FolP2	0.0112	0.1341	0.3279
Brugia malayi	Endonuclease/Exonuclease/phosphatase family protein	0.0004	0.0002	0.0005
Echinococcus granulosus	inositol polyphosphate 5 phosphatase OCRL 1	0.0004	0.0002	0.0003
Onchocerca volvulus		0.0004	0.0002	0.0021
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0007	0.0045	0.0174
Echinococcus granulosus	geminin	0.0205	0.2488	1
Loa Loa (eye worm)	endonuclease/Exonuclease/phosphatase	0.0004	0.0002	0.0005
Loa Loa (eye worm)	endonuclease/Exonuclease/phosphatase	0.0004	0.0002	0.0005
Echinococcus multilocularis	geminin	0.0205	0.2488	0.2486
Mycobacterium tuberculosis	Dihydropteroate synthase 1 FolP (DHPS 1) (dihydropteroate pyrophosphorylase 1) (dihydropteroate diphosphorylase 1)	0.0304	0.3714	1
Chlamydia trachomatis	bifunctional 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase/dihydropteroate synthase	0.0304	0.3714	0.5
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0004	0.0002	0.0003
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0.0183	0.0487
Mycobacterium leprae	Probable dihydropteroate synthase 1 FolP1 (DHPS 1) (dihydropteroate pyrophosphorylase 1) (dihydropteroate dipyrophosphorylase 1)	0.0304	0.3714	1
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0064	0.0751	1
Schistosoma mansoni	cpg binding protein	0.003	0.0333	0.1331
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0037	0.204
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0018	0.0183	0.5
Trichomonas vaginalis	ap endonuclease, putative	0.0018	0.0183	1
Trichomonas vaginalis	carbon catabolite repressor protein, putative	0.0004	0.0002	0.0134
Echinococcus multilocularis	transcription factor Dp 1	0.0037	0.0417	0.0415
Brugia malayi	MH1 domain containing protein	0.0008	0.0058	0.0389
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0007	0.0045	0.0043
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0067	0.0065
Echinococcus granulosus	cpg binding protein	0.003	0.0333	0.1331
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0018	0.0183	0.2413
Plasmodium vivax	hydroxymethylpterin pyrophosphokinase-dihydropteroate synthetase, putative	0.0304	0.3714	1
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0008	0.0058	0.0224
Mycobacterium ulcerans	B12-dependent methionine synthase	0.0112	0.1341	0.3279
Echinococcus granulosus	traf and tnf receptor associated protein	0.0004	0.0002	0.0003
Schistosoma mansoni	nocturnin	0.0004	0.0002	0.0003
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0064	0.0751	0.5228
Schistosoma mansoni	hypothetical protein	0.0205	0.2488	1
Brugia malayi	MH2 domain containing protein	0.0008	0.0058	0.0389
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0018	0.0183	1
Loa Loa (eye worm)	hypothetical protein	0.0004	0.0002	0.0005
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0.0037	0.204
Schistosoma mansoni	neutral sphingomyelinase	0.0004	0.0002	0.0003
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0064	0.0751	0.5228
Onchocerca volvulus		0.0004	0.0002	0.0021
Echinococcus multilocularis	synaptojanin 1	0.0004	0.0002	0.0001
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0037	0.204
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0018	0.0183	0.0729
Trichomonas vaginalis	type IV inositol 5-phosphatase, putative	0.0004	0.0002	0.0134
Trichomonas vaginalis	carbon catabolite repressor protein, putative	0.0004	0.0002	0.0134
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0064	0.0751	0.3015
Schistosoma mansoni	ap endonuclease	0.0018	0.0183	0.0729
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0067	0.0262
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0018	0.0183	0.1265
Loa Loa (eye worm)	CCR4-NOT transcription complex subunit 6 family protein	0.0004	0.0002	0.0005
Loa Loa (eye worm)	histone methyltransferase	0.0009	0.0067	0.0454
Trichomonas vaginalis	carbon catabolite repressor protein, putative	0.0004	0.0002	0.0134
Schistosoma mansoni	synaptojanin	0.0004	0.0002	0.0003
Schistosoma mansoni	synaptojanin	0.0004	0.0002	0.0003
Echinococcus multilocularis	CCR4 NOT transcription complex subunit 6	0.0004	0.0002	0.0001
Toxoplasma gondii	dihydropteroate synthase	0.0304	0.3714	1
Onchocerca volvulus		0.0029	0.0312	1
Echinococcus granulosus	mothers against decapentaplegic 5	0.0008	0.0058	0.0224
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0064	0.0751	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0022	0.0229	0.1585
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0064	0.0751	0.075
Brugia malayi	CCR4	0.0004	0.0002	0.0005
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0018	0.0183	0.0181
Trichomonas vaginalis	Phospholipase C precursor, putative	0.0004	0.0002	0.0134
Plasmodium falciparum	hydroxymethyldihydropterin pyrophosphokinase-dihydropteroate synthase	0.0304	0.3714	1
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0064	0.0751	0.5594
Echinococcus granulosus	smad	0.0008	0.0058	0.0224
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0.0183	0.0487
Brugia malayi	Endonuclease/Exonuclease/phosphatase family protein	0.0004	0.0002	0.0005
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0018	0.0183	0.135
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0064	0.0751	0.3015
Loa Loa (eye worm)	hypothetical protein	0.0004	0.0002	0.0005
Brugia malayi	F/Y-rich N-terminus family protein	0.0009	0.0065	0.0444
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0037	0.204
Schistosoma mansoni	Smad4	0.0008	0.0058	0.0224
Brugia malayi	exodeoxyribonuclease III family protein	0.0018	0.0183	0.1265
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0054	0.0631	0.1693
Brugia malayi	MH1 domain containing protein	0.0005	0.0012	0.0075
Brugia malayi	Smad1	0.0008	0.0058	0.0389
Loa Loa (eye worm)	hypothetical protein	0.0004	0.0002	0.0005
Schistosoma mansoni	cpg binding protein	0.003	0.0333	0.1331
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0.0037	0.204
Loa Loa (eye worm)	endonuclease/Exonuclease/phosphatase	0.0004	0.0002	0.0005
Loa Loa (eye worm)	endonuclease/Exonuclease/phosphatase	0.0004	0.0002	0.0005
Loa Loa (eye worm)	MH1 domain-containing protein	0.0008	0.0058	0.0389
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0058	0.0224
Echinococcus multilocularis	deoxyribonuclease 1 2	0.0004	0.0002	0.0001
Trichomonas vaginalis	ocrl type II inositol 5-phosphatase, putative	0.0004	0.0002	0.0134
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0037	0.204
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0061	0.0711	0.2854
Brugia malayi	MH1 domain containing protein	0.0005	0.0012	0.0075
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0018	0.0183	0.2413
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0004	0.0008	0.0024
Mycobacterium tuberculosis	Dihydropteroate synthase 2 FolP2 (DHPS 2) (dihydropteroate pyrophosphorylase 2)	0.0112	0.1341	0.3606
Loa Loa (eye worm)	MH2 domain-containing protein	0.0008	0.0058	0.0389
Brugia malayi	Endonuclease/Exonuclease/phosphatase family protein	0.0004	0.0002	0.0005
Trichomonas vaginalis	ap endonuclease, putative	0.0018	0.0183	1
Brugia malayi	MH1 domain containing protein	0.0008	0.0058	0.0389
Schistosoma mansoni	cript-related	0.0004	0.0002	0.0003
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0037	0.204
Echinococcus multilocularis	Smad4	0.0008	0.0058	0.0056
Schistosoma mansoni	hypothetical protein	0.0004	0.0002	0.0003
Echinococcus multilocularis	inositol polyphosphate 5 phosphatase OCRL 1	0.0004	0.0002	0.0001
Trichomonas vaginalis	type II inositol 5-phosphatase, putative	0.0004	0.0002	0.0134
Schistosoma mansoni	cpg binding protein	0.0029	0.0312	0.125
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0037	0.204
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0008	0.0058	0.0056
Trichomonas vaginalis	helicase, putative	0.0007	0.0037	0.204
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0007	0.0045	0.0043
Trichomonas vaginalis	skeletal muscle/kidney enriched inositol 5-phosphatase, putative	0.0004	0.0002	0.0134
Brugia malayi	Endonuclease/Exonuclease/phosphatase family protein	0.0004	0.0002	0.0005
Schistosoma mansoni	ocrl type II inositol 5-phosphatase	0.0004	0.0002	0.0003
Echinococcus granulosus	Smad4	0.0008	0.0058	0.0224
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0029	0.0312	0.2167
Schistosoma mansoni	ap endonuclease	0.0018	0.0183	0.0729
Loa Loa (eye worm)	Smad1	0.0008	0.0058	0.0389
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0018	0.0183	0.2413
Echinococcus granulosus	synaptojanin 1	0.0004	0.0002	0.0003
Echinococcus multilocularis	cpg binding protein	0.003	0.0333	0.0331
Schistosoma mansoni	smad	0.0008	0.0058	0.0224
Schistosoma mansoni	carbon catabolite repressor protein	0.0004	0.0002	0.0003
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0007	0.0045	0.0174
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0018	0.0183	0.0487
Brugia malayi	Endonuclease/Exonuclease/phosphatase family protein	0.0004	0.0002	0.0005
Leishmania major	methionine synthase, putative	0.0112	0.1341	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0037	0.204
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0045	0.0174
Mycobacterium ulcerans	dihydropteroate synthase 1 FolP1	0.0304	0.3714	1
Echinococcus granulosus	CCR4 NOT transcription complex subunit 6	0.0004	0.0002	0.0003
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0037	0.204
Brugia malayi	Cytochrome P450 family protein	0.0022	0.0229	0.1585
Echinococcus multilocularis	neutral sphingomyelinase	0.0004	0.0002	0.0001
Loa Loa (eye worm)	MH2 domain-containing protein	0.012	0.1435	1
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0012	0.0075
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0058	0.0224
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0008	0.0058	0.0224
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0018	0.0183	0.2413
Trichomonas vaginalis	sphingomyelinase C 2 precursor, putative	0.0004	0.0002	0.0134
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0064	0.0751	1
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0008	0.0058	0.0056
Brugia malayi	Endonuclease/Exonuclease/phosphatase family protein	0.0004	0.0002	0.0005
Echinococcus granulosus	neutral sphingomyelinase	0.0004	0.0002	0.0003
Echinococcus multilocularis	traf and tnf receptor associated protein	0.0004	0.0002	0.0001
Brugia malayi	Endonuclease/Exonuclease/phosphatase family protein	0.0004	0.0002	0.0005
Brugia malayi	CXXC zinc finger family protein	0.0029	0.0312	0.2167
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0037	0.204
Loa Loa (eye worm)	endonuclease/Exonuclease/phosphatase	0.0004	0.0002	0.0005
Schistosoma mansoni	hypothetical protein	0.0205	0.2488	1
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0037	0.204
Loa Loa (eye worm)	hypothetical protein	0.0004	0.0002	0.0005
Onchocerca volvulus	Putative neutral sphingomyelinase	0.0004	0.0002	0.0021
Loa Loa (eye worm)	nuclear factor I	0.0005	0.0012	0.0075
Brugia malayi	Endonuclease/Exonuclease/phosphatase family protein	0.0004	0.0002	0.0005
Toxoplasma gondii	exonuclease III APE	0.0018	0.0183	0.0487
Brugia malayi	MH2 domain containing protein	0.0008	0.0058	0.0389
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0037	0.204
Brugia malayi	Endonuclease/Exonuclease/phosphatase family protein	0.0004	0.0002	0.0005
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0018	0.0183	1
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0058	0.0224
Echinococcus multilocularis	smad	0.0008	0.0058	0.0056
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0037	0.204
Loa Loa (eye worm)	transcription factor SMAD2	0.012	0.1435	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0037	0.204
Brugia malayi	MH2 domain containing protein	0.012	0.1435	1
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0064	0.0751	1
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0004	0.0002	0.0001
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0037	0.204
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0037	0.204
Echinococcus granulosus	transcription factor Dp 1	0.0037	0.0417	0.1669

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	1.8526 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	6.5131 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	18.526 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	29.0929 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	42.2841 uM	PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1903859

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 1541079