TDR Targets

Basic information

Technical information

TDR Targets ID: 1372145
Name: 2-(3,4-dimethoxyphenyl)-N-[3-(3-methyl-[1,2,4 ]triazolo[3,4-f]pyridazin-6-yl)phenyl]acetami de
MW: 403.434 | Formula: C22H21N5O3
H donors: 1 H acceptors: 4 LogP: 2.52 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(ccc1OC)CC(=O)Nc1cccc(c1)c1ccc2n(n1)c(C)nn2
InChi: 1S/C22H21N5O3/c1-14-24-25-21-10-8-18(26-27(14)21)16-5-4-6-17(13-16)23-22(28)12-15-7-9-19(29-2)20(11-15)30-3/h4-11,13H,12H2,1-3H3,(H,23,28)
InChiKey: CLTSQCRWIYLINC-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-(3,4-dimethoxyphenyl)-N-[3-(3-methyl-[1,2,4]triazolo[3,4-f]pyridazin-6-yl)phenyl]ethanamide
SMR000324306
ZINC05168892
MLS000685803

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	survival of motor neuron 2, centromeric	Starlite/ChEMBL	No references
Homo sapiens	muscleblind-like splicing regulator 1	Starlite/ChEMBL	No references
Homo sapiens	geminin, DNA replication inhibitor	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)	hypothetical protein	Get druggable targets OG5_132352	All targets in OG5_132352
Brugia malayi	hypothetical protein	Get druggable targets OG5_132873	All targets in OG5_132873
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132352	All targets in OG5_132352
Echinococcus granulosus	muscleblind protein	Get druggable targets OG5_132352	All targets in OG5_132352
Echinococcus multilocularis	muscleblind protein	Get druggable targets OG5_132352	All targets in OG5_132352
Brugia malayi	Muscleblind-like protein	Get druggable targets OG5_132352	All targets in OG5_132352
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132873	All targets in OG5_132873
Echinococcus granulosus	survival motor neuron protein 1	Get druggable targets OG5_132873	All targets in OG5_132873
Echinococcus multilocularis	survival motor neuron protein 1	Get druggable targets OG5_132873	All targets in OG5_132873
Echinococcus multilocularis	muscleblind protein 1	Get druggable targets OG5_132352	All targets in OG5_132352

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 %
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
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0074	0.081	1
Echinococcus multilocularis	geminin	0.0205	0.3154	0.2937
Echinococcus granulosus	acylamino acid releasing enzyme	0.0074	0.081	0.0519
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0307	0.0098
Echinococcus multilocularis	prolyl endopeptidase	0.0335	0.5497	0.5355
Schistosoma mansoni	survival motor neuron protein	0.0058	0.0519	0.0314
Loa Loa (eye worm)	hypothetical protein	0.006	0.0554	0.0554
Toxoplasma gondii	dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein	0.0217	0.3375	0.6139
Onchocerca volvulus	Prolyl endopeptidase homolog	0.0335	0.5497	0.5251
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.005	0.0366	0.0666
Plasmodium falciparum	histone acetyltransferase GCN5	0.0046	0.0292	0.3599
Trypanosoma cruzi	hypothetical protein, conserved	0.0074	0.081	0.1474
Schistosoma mansoni	hypothetical protein	0.0205	0.3154	0.3007
Toxoplasma gondii	acylaminoacyl-peptidase, putative	0.0074	0.081	0.1474
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.005	0.0366	0.452
Trypanosoma brucei	oligopeptidase b	0.016	0.2343	0.4263
Entamoeba histolytica	prolyl oligopeptidase family protein	0.0074	0.081	1
Entamoeba histolytica	dipeptidyl-peptidase, putative	0.0074	0.081	1
Loa Loa (eye worm)	acetyltransferase	0.0169	0.2518	0.2518
Echinococcus multilocularis	Dipeptidyl peptidase 9	0.0217	0.3375	0.3165
Entamoeba histolytica	prolyl oligopeptidase family protein	0.0074	0.081	1
Entamoeba histolytica	prolyl oligopeptidase family protein	0.0074	0.081	1
Loa Loa (eye worm)	prolyl oligopeptidase	0.0074	0.081	0.081
Leishmania major	oligopeptidase b	0.016	0.2343	0.4263
Loa Loa (eye worm)	hypothetical protein	0.018	0.2718	0.2718
Trypanosoma brucei	serine peptidase, Clan SC, Family S9B	0.0217	0.3375	0.6139
Echinococcus granulosus	Dipeptidyl peptidase 9	0.0217	0.3375	0.3165
Brugia malayi	acetyltransferase, GNAT family protein	0.0169	0.2518	0.2518
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0074	0.081	0.0612
Mycobacterium tuberculosis	Probable protease II PtrBa [first part] (oligopeptidase B)	0.026	0.4157	1
Loa Loa (eye worm)	hypothetical protein	0.0142	0.2035	0.2035
Onchocerca volvulus	Dipeptidyl peptidase family member 1 homolog	0.0585	1	1
Loa Loa (eye worm)	hypothetical protein	0.018	0.2718	0.2718
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0211	0.0211
Trypanosoma cruzi	serine peptidase, clan SC, family S9A-like protein, putative	0.016	0.2343	0.4263
Trichomonas vaginalis	conserved hypothetical protein	0.0074	0.081	1
Schistosoma mansoni	dipeptidyl-peptidase 9 (S09 family)	0.0217	0.3375	0.3232
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0335	0.5497	0.54
Echinococcus multilocularis	survival motor neuron protein 1	0.0286	0.4611	0.4441
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0165	0.2432	0.2193
Loa Loa (eye worm)	hypothetical protein	0.0074	0.081	0.081
Trichomonas vaginalis	Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase	0.0074	0.081	1
Giardia lamblia	Alanyl dipeptidyl peptidase	0.0074	0.081	1
Echinococcus multilocularis	muscleblind protein	0.018	0.2718	0.2487
Echinococcus granulosus	histone acetyltransferase KAT2B	0.005	0.0366	0.0061
Trypanosoma brucei	prolyl oligopeptidase, putative	0.016	0.2343	0.4263
Trypanosoma cruzi	hypothetical protein, conserved	0.0074	0.081	0.1474
Leishmania major	prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative	0.0335	0.5497	1
Loa Loa (eye worm)	hypothetical protein	0.0335	0.5497	0.5497
Entamoeba histolytica	dipeptidyl-peptidase, putative	0.0074	0.081	1
Trypanosoma cruzi	oligopeptidase B-like protein, putative	0.016	0.2343	0.4263
Trypanosoma brucei	Alpha/beta hydrolase domain-containing protein	0.0074	0.081	0.1474
Leishmania major	oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein	0.016	0.2343	0.4263
Schistosoma mansoni	acylaminoacyl-peptidase (S09 family)	0.0074	0.081	0.0612
Echinococcus granulosus	geminin	0.0205	0.3154	0.2937
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.005	0.0366	0.0666
Trypanosoma cruzi	oligopeptidase b	0.016	0.2343	0.4263
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0307	0.0098
Mycobacterium ulcerans	protease II (oligopeptidase B), PtrB	0.016	0.2343	0.5
Brugia malayi	hypothetical protein	0.0286	0.4611	0.4611
Brugia malayi	prolyl oligopeptidase family protein	0.0335	0.5497	0.5497
Trypanosoma brucei	Dipeptidyl-peptidase 8-like, putative	0.0217	0.3375	0.6139
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0307	0.0098
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0211	0.0211
Brugia malayi	prolyl oligopeptidase family protein	0.0074	0.081	0.081
Loa Loa (eye worm)	hypothetical protein	0.0286	0.4611	0.4611
Schistosoma mansoni	hypothetical protein	0.0058	0.0519	0.0314
Leishmania major	dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B	0.0217	0.3375	0.6139
Toxoplasma gondii	prolyl endopeptidase	0.0335	0.5497	1
Toxoplasma gondii	hypothetical protein	0.0074	0.081	0.1474
Trypanosoma cruzi	oligopeptidase b	0.016	0.2343	0.4263
Echinococcus granulosus	survival motor neuron protein 1	0.0286	0.4611	0.4441
Giardia lamblia	Alanyl dipeptidyl peptidase	0.0074	0.081	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.0554	0.0554
Echinococcus granulosus	muscleblind protein	0.018	0.2718	0.2487
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.0554	0.0554
Brugia malayi	prolyl oligopeptidase family protein	0.0217	0.3375	0.3375
Schistosoma mansoni	hypothetical protein	0.0205	0.3154	0.3007
Echinococcus multilocularis	dipeptidyl aminopeptidaseprotein	0.0585	1	1
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0169	0.2518	0.2357
Plasmodium vivax	hypothetical protein, conserved	0.0074	0.081	1
Echinococcus multilocularis	acylamino acid releasing enzyme	0.0074	0.081	0.0519
Brugia malayi	hypothetical protein	0.0142	0.2035	0.2035
Entamoeba histolytica	hypothetical protein, conserved	0.0074	0.081	1
Trypanosoma cruzi	dipeptidyl-peptidase 8-like serine peptidase	0.0217	0.3375	0.6139
Echinococcus multilocularis	muscleblind protein 1	0.018	0.2718	0.2487
Brugia malayi	prolyl oligopeptidase family protein	0.0074	0.081	0.081
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.0307	0.0307
Brugia malayi	Muscleblind-like protein	0.018	0.2718	0.2718
Loa Loa (eye worm)	prolyl oligopeptidase	0.0585	1	1
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0169	0.2518	0.2281
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0058	0.0519	0.0519
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.0554	0.0554
Trypanosoma cruzi	prolyl endopeptidase	0.0335	0.5497	1
Trypanosoma cruzi	serine peptidase, Clan SC, Family S9B	0.0217	0.3375	0.6139
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.0307	0.0307
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0335	0.5497	0.54
Trypanosoma brucei	prolyl endopeptidase	0.0335	0.5497	1
Mycobacterium leprae	PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B)	0.016	0.2343	0.5
Plasmodium falciparum	peptidase, putative	0.0074	0.081	1
Schistosoma mansoni	subfamily S9B unassigned peptidase (S09 family)	0.0585	1	1
Echinococcus granulosus	prolyl endopeptidase	0.0335	0.5497	0.5355
Trypanosoma brucei	serine peptidase, clan SC, family S9A-like protein	0.016	0.2343	0.4263
Echinococcus granulosus	dipeptidyl aminopeptidaseprotein	0.0585	1	1
Loa Loa (eye worm)	hypothetical protein	0.0074	0.081	0.081

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	5.2213 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)	= 8.9125 um	PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	12.9953 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 (binding)	14.1254 uM	PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	15.8489 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	20.5878 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference
Potency (functional)	23.1093 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Agonists. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (functional)	70.7946 uM	PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (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: CHEMBL1497135

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1372145