TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 288.256 | Formula: C13H10F2N6
H donors: 3 H acceptors: 3 LogP: 1.85 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: Fc1ccc(c(c1)Nc1cnc2c(c1)c(N)nc(n2)N)F
InChi: 1S/C13H10F2N6/c14-6-1-2-9(15)10(3-6)19-7-4-8-11(16)20-13(17)21-12(8)18-5-7/h1-5,19H,(H4,16,17,18,20,21)
InChiKey: QDHSKZROUGYRTF-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Dihydrofolate reductase	Starlite/ChEMBL	References
Homo sapiens	dihydrofolate reductase	Starlite/ChEMBL	References
Pneumocystis carinii	Dihydrofolate reductase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	Get druggable targets OG5_128410	All targets in OG5_128410
Schistosoma mansoni	dihydrofolate reductase	Get druggable targets OG5_128410	All targets in OG5_128410
Chlamydia trachomatis	dihydrofolate reductase	Get druggable targets OG5_128410	All targets in OG5_128410
Candida albicans	hypothetical protein	Get druggable targets OG5_128410	All targets in OG5_128410
Echinococcus granulosus	dihydrofolate reductase	Get druggable targets OG5_128410	All targets in OG5_128410
Candida albicans	dihydrofolate reductase	Get druggable targets OG5_128410	All targets in OG5_128410
Brugia malayi	Dihydrofolate reductase	Get druggable targets OG5_128410	All targets in OG5_128410
Echinococcus multilocularis	dihydrofolate reductase	Get druggable targets OG5_128410	All targets in OG5_128410
Candida albicans	dihydrofolate reductase	Get druggable targets OG5_128410	All targets in OG5_128410
Loa Loa (eye worm)	dihydrofolate reductase	Get druggable targets OG5_128410	All targets in OG5_128410
Mycobacterium ulcerans	dihydrofolate reductase DfrA	Get druggable targets OG5_128410	All targets in OG5_128410
Brugia malayi	dihydrofolate reductase family protein	Get druggable targets OG5_128410	All targets in OG5_128410
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	Get druggable targets OG5_128410	All targets in OG5_128410
Schistosoma japonicum	ko:K00287 dihydrofolate reductase [EC1.5.1.3], putative	Get druggable targets OG5_128410	All targets in OG5_128410

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Theileria parva	dihydrofolate reductase-thymidylate synthase, putative	Dihydrofolate reductase	187 aa	193 aa	32.1 %
Leishmania braziliensis	dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	187 aa	172 aa	34.3 %
Cryptosporidium parvum	dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	187 aa	182 aa	33.5 %
Leishmania major	dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	187 aa	172 aa	36.0 %
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	187 aa	210 aa	30.0 %
Plasmodium yoelii	thymidylate synthase, putative	Dihydrofolate reductase	187 aa	212 aa	27.8 %
Leishmania infantum	dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	187 aa	172 aa	36.0 %
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	dihydrofolate reductase	187 aa	202 aa	29.7 %
Neospora caninum	Bifunctional dihydrofolate reductase-thymidylate synthase, related	Dihydrofolate reductase	187 aa	187 aa	35.8 %
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	206 aa	193 aa	29.5 %
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	187 aa	186 aa	37.1 %
Plasmodium knowlesi	bifunctional dihydrofolate reductase-thymidylate synthase, putative	Dihydrofolate reductase	187 aa	209 aa	29.2 %
Cryptosporidium hominis	chain A, crystal structure of Dhfr	Dihydrofolate reductase	187 aa	182 aa	34.1 %
Babesia bovis	dihydrofolate reductase/thymidilate synthase	Dihydrofolate reductase	187 aa	191 aa	31.9 %
Plasmodium berghei	bifunctional dihydrofolate reductase-thymidylate synthase, putative	Dihydrofolate reductase	187 aa	211 aa	28.4 %
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	Dihydrofolate reductase	187 aa	209 aa	29.2 %
Trypanosoma brucei gambiense	dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	187 aa	210 aa	30.0 %
Leishmania donovani	dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	187 aa	172 aa	36.0 %
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	187 aa	202 aa	29.2 %
Leishmania mexicana	dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	187 aa	172 aa	33.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma brucei	beta lactamase	0.1222	0.2579	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0691	0.1343	0.5
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0115	0.0005	0.0009
Mycobacterium ulcerans	hypothetical protein	0.0691	0.1343	0.0354
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0262	0.0347	0.0651
Loa Loa (eye worm)	hypothetical protein	0.0691	0.1343	0.2438
Mycobacterium tuberculosis	Conserved protein	0.0691	0.1343	0.018
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0262	0.0347	0.0651
Loa Loa (eye worm)	hypothetical protein	0.0115	0.0005	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0149	0.0083	0.015
Echinococcus multilocularis	hemicentin 1	0.0115	0.0005	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0691	0.1343	0.2438
Brugia malayi	beta-lactamase	0.0691	0.1343	0.2432
Loa Loa (eye worm)	TK protein kinase	0.024	0.0294	0.0533
Echinococcus granulosus	fibroblast growth factor receptor 4	0.2404	0.5327	1
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0238	0.029	0.5
Echinococcus granulosus	peroxidasin	0.0115	0.0005	0.0009
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0149	0.0083	0.0155
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0691	0.1343	0.0354
Schistosoma mansoni	dihydrofolate reductase	0.0623	0.1185	0.2217
Brugia malayi	Immunoglobulin I-set domain containing protein	0.2483	0.551	1
Echinococcus multilocularis	fibroblast growth factor receptor 4	0.2404	0.5327	1
Mycobacterium tuberculosis	Class a beta-lactamase BlaC	0.2546	0.5658	0.5074
Schistosoma mansoni	tyrosine kinase	0.015	0.0085	0.0151
Echinococcus granulosus	roundabout 2	0.0115	0.0005	0.0009
Trichomonas vaginalis	penicillin-binding protein, putative	0.0691	0.1343	0.5
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0262	0.0347	0.0651
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0691	0.1343	0.018
Trypanosoma cruzi	hypothetical protein, conserved	0.0691	0.1343	1
Loa Loa (eye worm)	TK protein kinase	0.2483	0.551	1
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0262	0.0347	0.0651
Mycobacterium tuberculosis	Probable lipase LipD	0.0691	0.1343	0.018
Loa Loa (eye worm)	hypothetical protein	0.0691	0.1343	0.2438
Schistosoma mansoni	tyrosine kinase	0.0262	0.0347	0.0643
Onchocerca volvulus		0.0691	0.1343	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0691	0.1343	0.2515
Echinococcus granulosus	basic fibroblast growth factor receptor 1 A	0.2404	0.5327	1
Echinococcus multilocularis	tyrosine protein kinase Blk	0.024	0.0294	0.0552
Loa Loa (eye worm)	dihydrofolate reductase	0.0623	0.1185	0.215
Brugia malayi	beta-lactamase family protein	0.0691	0.1343	0.2432
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0262	0.0347	0.0651
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.024	0.0294	0.0552
Schistosoma mansoni	nephrin	0.0191	0.0181	0.033
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0262	0.0347	0.0651
Trichomonas vaginalis	D-aminoacylase, putative	0.0691	0.1343	0.5
Echinococcus granulosus	neuroglian	0.0191	0.0181	0.0339
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0115	0.0005	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0227	0.0266	0.0482
Mycobacterium ulcerans	esterase/lipase LipP	0.0691	0.1343	0.0354
Echinococcus granulosus	tyrosine protein kinase otk	0.0115	0.0005	0.0009
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0262	0.0347	0.0651
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0604	0.114	0.2063
Echinococcus multilocularis	tyrosine protein kinase otk	0.0115	0.0005	0.0009
Brugia malayi	dihydrofolate reductase family protein	0.0623	0.1185	0.2144
Echinococcus granulosus	lachesin	0.0115	0.0005	0.0009
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0691	0.1343	0.2515
Mycobacterium tuberculosis	Conserved protein	0.0691	0.1343	0.018
Chlamydia trachomatis	dihydrofolate reductase	0.0623	0.1185	0.5
Echinococcus multilocularis	basic fibroblast growth factor receptor 1 A	0.2404	0.5327	1
Loa Loa (eye worm)	hypothetical protein	0.0115	0.0005	0.0009
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0115	0.0005	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0115	0.0005	0.0009
Mycobacterium ulcerans	class a beta-lactamase, BlaC	0.2546	0.5658	1
Mycobacterium tuberculosis	Probable lipase LipE	0.0691	0.1343	0.018
Mycobacterium ulcerans	lipase LipD	0.0691	0.1343	0.0354
Mycobacterium leprae	conserved hypothetical protein	0.0691	0.1343	0.1136
Echinococcus granulosus	neuroglian	0.0115	0.0005	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0691	0.1343	0.2438
Leishmania major	hypothetical protein, conserved	0.0691	0.1343	1
Brugia malayi	Dihydrofolate reductase	0.0623	0.1185	0.2144
Echinococcus multilocularis	dihydrofolate reductase	0.0623	0.1185	0.2224
Onchocerca volvulus		0.0691	0.1343	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0691	0.1343	0.2522
Echinococcus granulosus	hemicentin 1	0.0115	0.0005	0.0009
Echinococcus granulosus	dihydrofolate reductase	0.0623	0.1185	0.2224
Trypanosoma cruzi	hypothetical protein, conserved	0.0691	0.1343	1
Loa Loa (eye worm)	hypothetical protein	0.0691	0.1343	0.2438
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0262	0.0347	0.0651
Loa Loa (eye worm)	hypothetical protein	0.0115	0.0005	0.0009
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0262	0.0347	0.0651
Loa Loa (eye worm)	hypothetical protein	0.0227	0.0266	0.0482
Toxoplasma gondii	ABC1 family protein	0.0691	0.1343	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0262	0.0347	0.0651
Loa Loa (eye worm)	hypothetical protein	0.0115	0.0005	0.0009
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0115	0.0005	0.0009
Entamoeba histolytica	protein kinase, putative	0.0216	0.0239	0.5
Echinococcus multilocularis	roundabout 2	0.0115	0.0005	0.0009
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0691	0.1343	0.2438
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0262	0.0347	0.0651
Mycobacterium tuberculosis	Probable esterase LipL	0.0691	0.1343	0.018
Onchocerca volvulus	Tyrosine kinase homolog	0.0533	0.0977	0.7265
Brugia malayi	beta-lactamase family protein	0.0691	0.1343	0.2432
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.024	0.0294	0.0552
Schistosoma mansoni	tyrosine kinase	0.2404	0.5327	1
Mycobacterium ulcerans	beta-lactamase	0.0691	0.1343	0.0354
Echinococcus granulosus	tyrosine kinase	0.024	0.0294	0.0552
Mycobacterium tuberculosis	Probable hydrolase	0.0691	0.1343	0.018
Echinococcus multilocularis	receptor type tyrosine protein phosphatase F	0.0115	0.0005	0.0009
Echinococcus multilocularis	neuroglian	0.0191	0.0181	0.0339
Plasmodium vivax	hypothetical protein, conserved	0.0691	0.1343	1
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0115	0.0005	0.0009
Echinococcus granulosus	beta LACTamase domain containing family member	0.0691	0.1343	0.2522
Trichomonas vaginalis	D-aminoacylase, putative	0.0691	0.1343	0.5
Echinococcus multilocularis	tyrosine protein kinase HCK	0.0216	0.0239	0.0449
Onchocerca volvulus		0.0691	0.1343	1
Echinococcus multilocularis	neurotracting:lsamp:neurotrimin:obcam	0.0115	0.0005	0.0009
Onchocerca volvulus		0.042	0.0714	0.5299
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0115	0.0005	0.0009
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0115	0.0005	0.0009
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0604	0.114	0.207
Loa Loa (eye worm)	SRC-1	0.0262	0.0347	0.063
Echinococcus multilocularis	roundabout 2	0.0227	0.0266	0.0499
Loa Loa (eye worm)	hypothetical protein	0.0115	0.0005	0.0009
Brugia malayi	SRC-1	0.0262	0.0347	0.0622
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0691	0.1343	0.2432
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0262	0.0347	0.0651
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0691	0.1343	0.018
Echinococcus multilocularis	neuroglian	0.0115	0.0005	0.0009
Echinococcus granulosus	tyrosine protein kinase HCK	0.0216	0.0239	0.0449
Echinococcus multilocularis	lachesin	0.0115	0.0005	0.0009
Schistosoma mansoni	tyrosine kinase	0.0262	0.0347	0.0643
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0262	0.0347	0.0651
Mycobacterium tuberculosis	Probable conserved lipoprotein LpqF	0.1222	0.2579	0.1582
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0262	0.0347	0.0651
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0691	0.1343	0.018
Loa Loa (eye worm)	hypothetical protein	0.0691	0.1343	0.2438
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0205	0.0214	0.0401
Echinococcus granulosus	tyrosine protein kinase Blk	0.024	0.0294	0.0552
Echinococcus multilocularis	peroxidasin	0.0115	0.0005	0.0009
Trichomonas vaginalis	esterase, putative	0.0691	0.1343	0.5
Brugia malayi	protein-tyrosine kinase	0.024	0.0294	0.0525
Loa Loa (eye worm)	beta-lactamase	0.0691	0.1343	0.2438
Mycobacterium ulcerans	lipoprotein LpqF	0.1222	0.2579	0.3117
Echinococcus multilocularis	roundabout 2	0.0115	0.0005	0.0009
Mycobacterium leprae	Probable lipase LipE	0.0691	0.1343	0.1136
Echinococcus multilocularis	tyrosine protein kinase Srms	0.024	0.0294	0.0552
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0262	0.0347	0.0651
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0205	0.0214	0.0401
Echinococcus multilocularis	hemicentin 1	0.0115	0.0005	0.0009
Trypanosoma brucei	hypothetical protein, conserved	0.0691	0.1343	0.46
Echinococcus granulosus	roundabout 2	0.0115	0.0005	0.0009
Loa Loa (eye worm)	TK protein kinase	0.0216	0.0239	0.0434
Echinococcus granulosus	contactin	0.0115	0.0005	0.0009
Echinococcus multilocularis	contactin neuroglian septate junction protein	0.0115	0.0005	0.0009
Trichomonas vaginalis	D-aminoacylase, putative	0.0691	0.1343	0.5
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0262	0.0347	0.0651
Mycobacterium tuberculosis	Conserved protein	0.0691	0.1343	0.018
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0262	0.0347	0.0651
Echinococcus granulosus	twitchin	0.0191	0.0181	0.0339
Schistosoma mansoni	cell adhesion molecule	0.0149	0.0083	0.0147
Loa Loa (eye worm)	hypothetical protein	0.0115	0.0005	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0115	0.0005	0.0009
Mycobacterium leprae	PROBABLE CONSERVED LIPOPROTEIN LPQF	0.1222	0.2579	1
Echinococcus granulosus	roundabout 2	0.0227	0.0266	0.0499

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.45 uM	Inhibition of human recombinant DHFR	ChEMBL.	23627352
IC50 (binding)	= 1.1 uM	Inhibition of rat liver DHFR	ChEMBL.	23627352
IC50 (binding)	= 7.7 uM	Inhibition of Pneumocystis carinii DHFR	ChEMBL.	23627352

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: CHEMBL2382324

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 1767207