TDR Targets

Basic information

Technical information

TDR Targets ID: 279899
Name: 4-nitro-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)be nzamide
MW: 326.33 | Formula: C15H10N4O3S
H donors: 1 H acceptors: 5 LogP: 2.58 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1ccc(cc1)[N+](=O)[O-])Nc1scc(n1)c1ccccn1
InChi: 1S/C15H10N4O3S/c20-14(10-4-6-11(7-5-10)19(21)22)18-15-17-13(9-23-15)12-3-1-2-8-16-12/h1-9H,(H,17,18,20)
InChiKey: JQVGGGLUCDRLSD-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

4-nitro-N-[4-(2-pyridyl)thiazol-2-yl]benzamide
4-nitro-N-[4-(2-pyridyl)-2-thiazolyl]benzamide
T5404709
Oprea1_292440

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Adenosine A1 receptor	Starlite/ChEMBL	References
Homo sapiens	adenosine A3 receptor	Starlite/ChEMBL	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
Schistosoma japonicum	Alpha-1A adrenergic receptor, putative	Adenosine A1 receptor	326 aa	295 aa	28.1 %
Onchocerca volvulus		Adenosine A1 receptor	326 aa	304 aa	21.1 %
Schistosoma mansoni	neuropeptide receptor	Adenosine A1 receptor	326 aa	274 aa	22.6 %
Echinococcus granulosus	allatostatin A receptor	Adenosine A1 receptor	326 aa	303 aa	24.1 %
Echinococcus multilocularis	allatostatin A receptor	Adenosine A1 receptor	326 aa	303 aa	24.1 %
Echinococcus granulosus	thyrotropin releasing hormone receptor	Adenosine A1 receptor	326 aa	321 aa	23.1 %
Schistosoma japonicum	5-hydroxytryptamine receptor 4, putative	Adenosine A1 receptor	326 aa	286 aa	26.9 %
Onchocerca volvulus		Adenosine A1 receptor	326 aa	323 aa	20.7 %
Onchocerca volvulus	Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog	Adenosine A1 receptor	326 aa	286 aa	22.7 %
Brugia malayi	hypothetical protein	Adenosine A1 receptor	326 aa	305 aa	21.0 %
Schistosoma mansoni	peptide (allatostatin)-like receptor	Adenosine A1 receptor	326 aa	327 aa	24.8 %
Echinococcus granulosus	neuropeptide receptor	Adenosine A1 receptor	326 aa	299 aa	22.4 %
Schistosoma mansoni	neuropeptide receptor	Adenosine A1 receptor	326 aa	311 aa	21.2 %
Onchocerca volvulus		Adenosine A1 receptor	326 aa	306 aa	21.2 %
Schistosoma japonicum	ko:K04134 cholinergic receptor, invertebrate, putative	Adenosine A1 receptor	326 aa	317 aa	24.6 %
Echinococcus multilocularis	thyrotropin releasing hormone receptor	Adenosine A1 receptor	326 aa	321 aa	22.7 %
Echinococcus multilocularis	neuropeptide receptor	Adenosine A1 receptor	326 aa	299 aa	22.4 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Adenosine A1 receptor	326 aa	315 aa	21.6 %
Schistosoma mansoni	dro/myosuppressin receptor	Adenosine A1 receptor	326 aa	326 aa	22.1 %
Loa Loa (eye worm)	hypothetical protein	Adenosine A1 receptor	326 aa	300 aa	24.3 %
Loa Loa (eye worm)	neuropeptide F receptor	Adenosine A1 receptor	326 aa	316 aa	19.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Variant SH3 domain containing protein	0.0272834	0.578814	0.578814
Schistosoma mansoni	tyrosine kinase	0.0176912	0.166642	0.166642
Echinococcus granulosus	tyrosine protein kinase Fps85D	0.0176912	0.166642	0.166642
Echinococcus granulosus	tyrosine protein kinase Blk	0.023615	0.421186	0.421186
Loa Loa (eye worm)	hypothetical protein	0.0272834	0.578814	0.578814
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0370853	1	1
Loa Loa (eye worm)	TK/ABL protein kinase	0.0176912	0.166642	0.166642
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0311615	0.745455	0.745455
Onchocerca volvulus		0.0176912	0.166642	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0176912	0.166642	0.166642
Loa Loa (eye worm)	TK/FER protein kinase	0.0176912	0.166642	0.166642
Echinococcus multilocularis	growth factor receptor bound protein 2	0.0272834	0.578814	0.578814
Loa Loa (eye worm)	TK protein kinase	0.023615	0.421186	0.421186
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0370853	1	1
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.023615	0.421186	0.421186
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.023615	0.421186	0.421186
Brugia malayi	SH2 domain containing protein	0.0176912	0.166642	0.166642
Echinococcus granulosus	c src tyrosine kinase	0.0311615	0.745455	0.745455
Brugia malayi	SRC-1	0.0370853	1	1
Echinococcus granulosus	tyrosine kinase	0.023615	0.421186	0.421186
Echinococcus granulosus	tyrosine kinase	0.0176912	0.166642	0.166642
Onchocerca volvulus		0.0176912	0.166642	1
Echinococcus multilocularis	tyrosine protein kinase Blk	0.023615	0.421186	0.421186
Brugia malayi	Protein kinase domain containing protein	0.0176912	0.166642	0.166642
Onchocerca volvulus		0.0176912	0.166642	1
Echinococcus granulosus	growth factor receptor bound protein 2	0.0272834	0.578814	0.578814
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.0272834	0.578814	0.578814
Echinococcus multilocularis	tyrosine protein kinase shark	0.0176912	0.166642	0.166642
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0370853	1	1
Brugia malayi	Protein kinase domain containing protein	0.0176912	0.166642	0.166642
Onchocerca volvulus		0.0176912	0.166642	1
Schistosoma mansoni	nck2/grb4	0.0272834	0.578814	0.578814
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0370853	1	1
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0370853	1	1
Echinococcus multilocularis	tyrosine protein kinase Srms	0.023615	0.421186	0.421186
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0370853	1	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0176912	0.166642	0.166642
Brugia malayi	Protein kinase domain containing protein	0.0176912	0.166642	0.166642
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0370853	1	1
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0370853	1	1
Brugia malayi	Protein kinase domain containing protein	0.0176912	0.166642	0.166642
Loa Loa (eye worm)	TK/FER protein kinase	0.0176912	0.166642	0.166642
Onchocerca volvulus		0.0176912	0.166642	1
Echinococcus granulosus	NCK adaptor protein	0.0272834	0.578814	0.578814
Loa Loa (eye worm)	TK/FER protein kinase	0.0176912	0.166642	0.166642
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0311615	0.745455	0.745455
Loa Loa (eye worm)	hypothetical protein	0.0176912	0.166642	0.166642
Brugia malayi	Variant SH3 domain containing protein	0.0272834	0.578814	0.578814
Brugia malayi	Protein kinase domain containing protein	0.0176912	0.166642	0.166642
Echinococcus multilocularis	c src tyrosine kinase	0.0311615	0.745455	0.745455
Brugia malayi	protein-tyrosine kinase	0.023615	0.421186	0.421186
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase abl1	0.0272834	0.578814	0.578814
Loa Loa (eye worm)	TK/FER protein kinase	0.0176912	0.166642	0.166642
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0370853	1	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0176912	0.166642	0.166642
Schistosoma mansoni	tyrosine kinase	0.0311615	0.745455	0.745455
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0370853	1	1
Brugia malayi	hypothetical protein	0.0176912	0.166642	0.166642
Echinococcus multilocularis	tyrosine protein kinase Fps85D	0.0176912	0.166642	0.166642
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0176912	0.166642	0.166642
Brugia malayi	Tyrosine-protein kinase abl-1	0.0311615	0.745455	0.745455
Onchocerca volvulus		0.0176912	0.166642	1
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0311615	0.745455	0.745455
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0370853	1	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0176912	0.166642	0.166642
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0197369	0.254545	0.254545
Loa Loa (eye worm)	TK/FER protein kinase	0.0176912	0.166642	0.166642
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0370853	1	1
Echinococcus multilocularis	tyrosine kinase	0.0176912	0.166642	0.166642
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0370853	1	1
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0272834	0.578814	0.578814
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0311615	0.745455	0.745455
Schistosoma mansoni	tyrosine kinase	0.0311615	0.745455	0.745455
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0370853	1	1
Echinococcus multilocularis	NCK adaptor protein	0.0272834	0.578814	0.578814
Brugia malayi	SH2 domain containing protein	0.0176912	0.166642	0.166642
Echinococcus granulosus	tyrosine protein kinase Srms	0.0176912	0.166642	0.166642
Schistosoma mansoni	tyrosine kinase	0.0370853	1	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0370853	1	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0176912	0.166642	0.166642
Brugia malayi	Sex muscle abnormal protein 5	0.0272834	0.578814	0.578814
Echinococcus granulosus	tyrosine protein kinase shark	0.0176912	0.166642	0.166642
Schistosoma mansoni	growth factor receptor-bound protein	0.0272834	0.578814	0.578814
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0176912	0.166642	1
Loa Loa (eye worm)	SRC-1	0.0370853	1	1
Schistosoma mansoni	tyrosine kinase	0.0176912	0.166642	0.166642
Schistosoma mansoni	adapter molecule crk	0.0272834	0.578814	0.578814
Schistosoma mansoni	growth factor receptor-bound protein	0.0272834	0.578814	0.578814
Schistosoma mansoni	tyrosine kinase	0.0370853	1	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0370853	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.0173483	0.151908	0.151908
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0176912	0.166642	0.166642
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0370853	1	1
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0197369	0.254545	0.254545

Activities

Activity type	Activity value	Assay description	Source	Reference
Displacement (binding)	= 29 %	Displacement of [3H]-CGS-21,680 or [3H]-ZM-241,385 binding in adenosine A2A receptor of rat striatal membrane at 10 microM	ChEMBL.	11262085
Displacement (binding)	= 29 %	Displacement of [3H]-CGS-21,680 or [3H]-ZM-241,385 binding in adenosine A2A receptor of rat striatal membrane at 10 microM	ChEMBL.	11262085
IC50 (functional)	= 6.1 uM	Antiplasmodial activity against chloroquine-sensitive asexual erythrocytic stage of Plasmodium falciparum NF54 assessed as parasite growth inhibition by lactate dehydrogenase assay	ChEMBL.	24373723
Ki (binding)	= 1.5 uM	Displacement of [3H]-DPCPX binding to adenosine A1 receptor of rat brain cortical membrane	ChEMBL.	11262085
Ki (binding)	= 1.5 uM	Displacement of [3H]-DPCPX binding to adenosine A1 receptor of rat brain cortical membrane	ChEMBL.	11262085
Ki (binding)	= 3.5 uM	Displacement of [125I]-AB-MECA from human adenosine A3 receptor expressed in HEK 293 cells	ChEMBL.	11262085
Ki (binding)	= 3.5 uM	Displacement of [125I]-AB-MECA from human adenosine A3 receptor expressed in HEK 293 cells	ChEMBL.	11262085
MIC99 (functional)	= 5 uM	Antimycobacterial activity against Mycobacterium tuberculosis H37Rv assessed as growth inhibition after 7 to 14 days by broth microdilution method	ChEMBL.	24373723

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum		24373723

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: CHEMBL162033
PubChem: 3462249

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 279899