TDR Targets

Basic information

Technical information

TDR Targets ID: 256014
Name: 2-methyl-4,6-diphenyl-1-(2,3,4-triaza-5-azani dacyclopenta-1,3-dien-1-yl)pyridin-1-ium
MW: 313.356 | Formula: C19H15N5
H donors: 1 H acceptors: 3 LogP: 4.21 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Cc1cc(cc([n+]1c1nn[n-]n1)c1ccccc1)c1ccccc1
InChi: 1S/C19H15N5/c1-14-12-17(15-8-4-2-5-9-15)13-18(16-10-6-3-7-11-16)24(14)19-20-22-23-21-19/h2-13H,1H3
InChiKey: MDAIHSDYUYYLRC-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-methyl-4,6-di(phenyl)-1-(2,3,4-triaza-1-azanidacyclopenta-2,4-dien-5-yl)pyridin-1-ium

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0035	0.0054	0.0054
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0204	0.0204
Brugia malayi	Protein kinase domain containing protein	0.0035	0.0054	0.0054
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0275	0.174	0.174
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0062	0.0243	0.0243
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0325	0.0325
Loa Loa (eye worm)	TK/FER protein kinase	0.0035	0.0054	0.0054
Loa Loa (eye worm)	SRC-1	0.0275	0.174	0.174
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0057	0.0204	0.0204
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0041	0.0098	0.0098
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0057	0.0204	0.0204
Loa Loa (eye worm)	TK/FER protein kinase	0.0035	0.0054	0.0054
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.0057	0.0204	0.0204
Mycobacterium ulcerans	acyl-CoA synthetase	0.0074	0.0325	0.0216
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0074	0.0325	0.0216
Brugia malayi	Thrombospondin type 1 domain containing protein	0.0122	0.0664	0.0664
Echinococcus multilocularis	growth factor receptor bound protein 2	0.0054	0.0188	0.0188
Echinococcus granulosus	growth factor receptor bound protein 2	0.0054	0.0188	0.0188
Schistosoma mansoni	nck2/grb4	0.0054	0.0188	0.0188
Onchocerca volvulus		0.1451	1	1
Brugia malayi	Type I phosphodiesterase / nucleotide pyrophosphatase family protein	0.0057	0.0204	0.0204
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0194	0.0194
Echinococcus granulosus	tyrosine kinase	0.0035	0.0054	0.0054
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0275	0.174	0.174
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0275	0.174	0.174
Echinococcus multilocularis	NCK adaptor protein	0.0054	0.0188	0.0188
Echinococcus granulosus	tyrosine protein kinase shark	0.0035	0.0054	0.0054
Schistosoma mansoni	growth factor receptor-bound protein	0.0054	0.0188	0.0188
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.0057	0.0204	0.0204
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0035	0.0054	0.0054
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0248	0.1551	0.1551
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0057	0.0204	0.0204
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0055	0.0194	0.0035
Echinococcus granulosus	NCK adaptor protein	0.0054	0.0188	0.0188
Echinococcus multilocularis	glycogen synthase kinase 3 beta	0.1451	1	1
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0275	0.174	0.174
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0055	0.0194	0.5
Echinococcus granulosus	glycogen synthase kinase 3 beta	0.1451	1	1
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.0057	0.0204	0.0204
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0074	0.0325	0.0325
Schistosoma mansoni	tyrosine kinase	0.0035	0.0054	0.0054
Onchocerca volvulus		0.0057	0.0204	0.0204
Echinococcus granulosus	protein kinase shaggy	0.1451	1	1
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0275	0.174	0.174
Mycobacterium tuberculosis	Possible haloalkane dehalogenase DhaA (1-chlorohexane halidohydrolase)	0.0919	0.6268	1
Onchocerca volvulus		0.0035	0.0054	0.0054
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0275	0.174	0.174
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0048	0.0141	0.0141
Leishmania major	4-coumarate:coa ligase-like protein	0.0074	0.0325	0.0281
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0325	0.0325
Giardia lamblia	Kinase, CMGC GSK	0.1451	1	0.5
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0241	0.1497	0.1497
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0248	0.1551	0.1551
Schistosoma mansoni	glycogen synthase kinase 3-related (gsk3) (cmgc group III)	0.1451	1	1
Onchocerca volvulus		0.0035	0.0054	0.0054
Brugia malayi	endonuclease G, mitochondrial precursor	0.0034	0.0045	0.0045
Loa Loa (eye worm)	TK/FER protein kinase	0.0035	0.0054	0.0054
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.0057	0.0204	0.0204
Echinococcus granulosus	c src tyrosine kinase	0.0062	0.0243	0.0243
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0057	0.0204	0.0204
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0275	0.174	0.174
Echinococcus multilocularis	tyrosine protein kinase Fps85D	0.0035	0.0054	0.0054
Schistosoma mansoni	serine/threonine protein kinase	0.0035	0.0049	0.0049
Echinococcus multilocularis	Endonuclease G	0.0034	0.0045	0.0045
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0074	0.0325	0.5
Brugia malayi	Variant SH3 domain containing protein	0.0054	0.0188	0.0188
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0275	0.174	0.174
Schistosoma mansoni	tyrosine kinase	0.0275	0.174	0.174
Onchocerca volvulus		0.0035	0.0054	0.0054
Toxoplasma gondii	cell-cycle-associated protein kinase GSK, putative	0.1451	1	1
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0275	0.174	0.174
Trichomonas vaginalis	CMGC family protein kinase	0.1451	1	0.5
Trypanosoma cruzi	glycogen synthase kinase 3, putative	0.1451	1	1
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0057	0.0204	0.0204
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0275	0.174	0.174
Schistosoma mansoni	growth factor receptor-bound protein	0.0054	0.0188	0.0188
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0194	0.0194
Onchocerca volvulus		0.0041	0.0093	0.0093
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase abl1	0.0054	0.0188	0.0188
Brugia malayi	Variant SH3 domain containing protein	0.0054	0.0188	0.0188
Loa Loa (eye worm)	thrombospondin type 1 domain-containing protein	0.0122	0.0664	0.0664
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0074	0.0325	0.0216
Schistosoma mansoni	hypothetical protein	0.0122	0.0664	0.0664
Leishmania major	4-coumarate:coa ligase-like protein	0.0074	0.0325	0.0281
Brugia malayi	Protein kinase domain containing protein	0.0035	0.0054	0.0054
Brugia malayi	Protein kinase domain containing protein	0.0035	0.0054	0.0054
Loa Loa (eye worm)	TK/FER protein kinase	0.0035	0.0054	0.0054
Brugia malayi	Protein kinase domain containing protein	0.0035	0.0054	0.0054
Trypanosoma brucei	protein kinase, putative	0.1451	1	1
Echinococcus granulosus	Endonuclease G	0.0034	0.0045	0.0045
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0275	0.174	0.174
Loa Loa (eye worm)	TK/FER protein kinase	0.0035	0.0054	0.0054
Loa Loa (eye worm)	TK/FER protein kinase	0.0035	0.0054	0.0054
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0074	0.0325	0.0325
Brugia malayi	hypothetical protein	0.0035	0.0054	0.0054
Loa Loa (eye worm)	TK/FER protein kinase	0.0035	0.0054	0.0054
Schistosoma mansoni	adapter molecule crk	0.0054	0.0188	0.0188
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.1451	1	1
Brugia malayi	AMP-binding enzyme family protein	0.0074	0.0325	0.0325
Entamoeba histolytica	protein kinase, putative	0.0221	0.1358	0.1358
Schistosoma mansoni	tyrosine kinase	0.0062	0.0243	0.0243
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0057	0.0204	0.0204
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0062	0.0243	0.0243
Mycobacterium ulcerans	hypothetical protein	0.0074	0.0325	0.0216
Brugia malayi	SRC-1	0.0275	0.174	0.174
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0074	0.0325	0.0216
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0325	0.0325
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0204	0.0204
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0074	0.0325	0.0216
Schistosoma mansoni	tyrosine kinase	0.0275	0.174	0.174
Trichomonas vaginalis	CMGC family protein kinase	0.1451	1	0.5
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0248	0.1551	0.1551
Entamoeba histolytica	protein kinase, putative	0.1451	1	1
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0062	0.0243	0.0243
Echinococcus granulosus	tyrosine protein kinase Blk	0.0248	0.1551	0.1551
Entamoeba histolytica	protein kinase domain containing protein	0.1451	1	1
Echinococcus multilocularis	c src tyrosine kinase	0.0062	0.0243	0.0243
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0275	0.174	0.174
Schistosoma mansoni	tyrosine kinase	0.0035	0.0054	0.0054
Onchocerca volvulus		0.0035	0.0054	0.0054
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0194	0.0194
Schistosoma mansoni	endonuclease related	0.0034	0.0045	0.0045
Echinococcus granulosus	ectonucleotide	0.0048	0.0141	0.0141
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0035	0.0054	0.0054
Echinococcus multilocularis	ectonucleotide	0.0048	0.0141	0.0141
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0188	0.0188
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0057	0.0204	0.0204
Entamoeba histolytica	acyl-coA synthetase, putative	0.0074	0.0325	0.0325
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0194	0.0194
Loa Loa (eye worm)	TK/FER protein kinase	0.0035	0.0054	0.0054
Onchocerca volvulus		0.0057	0.0204	0.0204
Mycobacterium ulcerans	acyl-CoA synthetase	0.0074	0.0325	0.0216
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0054	0.0054
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0074	0.0325	0.5
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0057	0.0204	0.0204
Loa Loa (eye worm)	TK/ABL protein kinase	0.0035	0.0054	0.0054
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0062	0.0243	0.0243
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0275	0.174	0.174
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0275	0.174	0.174
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.0054	0.0188	0.0188
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0141	0.0141
Brugia malayi	AMP-binding enzyme family protein	0.0074	0.0325	0.0325
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0241	0.1497	0.1497
Loa Loa (eye worm)	TK/FER protein kinase	0.0035	0.0054	0.0054
Echinococcus granulosus	tyrosine protein kinase HCK	0.0221	0.1358	0.1358
Onchocerca volvulus		0.0035	0.0054	0.0054
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0057	0.0204	0.0204
Leishmania major	4-coumarate:coa ligase-like protein	0.0074	0.0325	0.0281
Giardia lamblia	Kinase, CMGC GSK	0.1451	1	0.5
Plasmodium falciparum	glycogen synthase kinase 3	0.1451	1	1
Loa Loa (eye worm)	TK protein kinase	0.0221	0.1358	0.1358
Echinococcus granulosus	tyrosine protein kinase Srms	0.0035	0.0054	0.0054
Echinococcus granulosus	tyrosine kinase	0.0248	0.1551	0.1551
Schistosoma mansoni	tyrosine kinase	0.0062	0.0243	0.0243
Echinococcus multilocularis	tyrosine kinase	0.0035	0.0054	0.0054
Echinococcus multilocularis	tyrosine protein kinase HCK	0.0221	0.1358	0.1358
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.1451	1	1
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0204	0.0204
Brugia malayi	Protein kinase domain containing protein	0.0035	0.0054	0.0054
Echinococcus multilocularis	protein kinase shaggy	0.1451	1	1
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0054	0.0188	0.0188
Mycobacterium ulcerans	acyl-CoA synthetase	0.0074	0.0325	0.0216
Entamoeba histolytica	protein kinase, putative	0.0041	0.0098	0.0098
Brugia malayi	protein-tyrosine kinase	0.0248	0.1551	0.1551
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0048	0.0141	0.0141
Loa Loa (eye worm)	TK/FER protein kinase	0.0035	0.0054	0.0054
Brugia malayi	Tyrosine-protein kinase abl-1	0.0062	0.0243	0.0243
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0074	0.0325	0.025
Leishmania major	glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270	0.1451	1	1
Brugia malayi	SH2 domain containing protein	0.0035	0.0054	0.0054
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0275	0.174	0.174
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0289	0.1838	0.1838
Brugia malayi	SH2 domain containing protein	0.0035	0.0054	0.0054
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0248	0.1551	0.1551
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0057	0.0204	0.0204
Loa Loa (eye worm)	TK protein kinase	0.0248	0.1551	0.1551
Onchocerca volvulus		0.0035	0.0054	0.0054
Brugia malayi	Sex muscle abnormal protein 5	0.0054	0.0188	0.0188
Plasmodium vivax	glycogen synthase kinase 3, putative	0.1451	1	1
Echinococcus multilocularis	tyrosine protein kinase shark	0.0035	0.0054	0.0054
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0194	0.0194
Onchocerca volvulus		0.0074	0.0325	0.0325
Mycobacterium ulcerans	haloalkane dehalogenase	0.0919	0.6268	1
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0057	0.0204	0.0204
Echinococcus granulosus	tyrosine protein kinase Fps85D	0.0035	0.0054	0.0054
Entamoeba histolytica	protein kinase domain containing protein	0.1451	1	1
Brugia malayi	AMP-binding enzyme family protein	0.0074	0.0325	0.0325
Onchocerca volvulus		0.0122	0.0664	0.0664
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0275	0.174	0.174
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0074	0.0325	0.025

Activities

Activity type	Activity value	Assay description	Source	Reference
KA (binding)	= 1.1 uM	Inhibition of human Carbonic anhydrase I, using histamine as standard	ChEMBL.	11784154
KA (binding)	= 1.1 uM	Inhibition of human Carbonic anhydrase I, using histamine as standard	ChEMBL.	11784154
KA (binding)	= 5.24 uM	Bovine Carbonic anhydrase IV activity using histamine as standard	ChEMBL.	11784154
KA (binding)	= 5.24 uM	Bovine Carbonic anhydrase IV activity using histamine as standard	ChEMBL.	11784154
KA (binding)	= 108 uM	Inhibition of human Carbonic anhydrase II, using histamine as standard	ChEMBL.	11784154
KA (binding)	= 108 uM	Inhibition of human Carbonic anhydrase II, using histamine as standard	ChEMBL.	11784154

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: CHEMBL146840
PubChem: 10881542

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 256014