TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 375.856 | Formula: C17H22ClN7O
H donors: 3 H acceptors: 3 LogP: 3.14 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CCc1nc(N)nc(c1c1ccc(c(c1)/N=N/N1CCC(CC1)O)Cl)N
InChi: 1S/C17H22ClN7O/c1-2-13-15(16(19)22-17(20)21-13)10-3-4-12(18)14(9-10)23-24-25-7-5-11(26)6-8-25/h3-4,9,11,26H,2,5-8H2,1H3,(H4,19,20,21,22)/b24-23+
InChiKey: SWOBASFZLRUIMX-WCWDXBQESA-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
Pneumocystis carinii	Dihydrofolate reductase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Candida albicans	dihydrofolate reductase	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 tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	Get druggable targets OG5_128410	All targets in OG5_128410
Chlamydia trachomatis	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
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 granulosus	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
Schistosoma japonicum	ko:K00287 dihydrofolate reductase [EC1.5.1.3], putative	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
Mycobacterium ulcerans	dihydrofolate reductase DfrA	Get druggable targets OG5_128410	All targets in OG5_128410
Schistosoma mansoni	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

By sequence similarity to non orthologous known druggable targets

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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0065	0.0887	0.0887
Brugia malayi	dihydrofolate reductase family protein	0.0415	0.8862	0.8862
Echinococcus granulosus	tar DNA binding protein	0.0065	0.0887	0.0741
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0222	0.4471	0.4928
Onchocerca volvulus		0.0049	0.0524	1
Echinococcus granulosus	SAM and MBT domain containing protein	0.0049	0.0524	0.0372
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0205	0.5
Schistosoma mansoni	bromodomain containing protein	0.0071	0.1019	0.0989
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0049	0.0524	0.0421
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.0415	0.8862	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0205	0.0205
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0205	0.0679
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0103	0.1766	0.1766
Schistosoma mansoni	sex comb on midleg homolog	0.0049	0.0524	0.0421
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0678	0.0678
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0524	0.0524
Brugia malayi	RNA recognition motif domain containing protein	0.0065	0.0887	0.0887
Schistosoma mansoni	sex comb on midleg homolog	0.0049	0.0524	0.0421
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0205	0.0054
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0447	0.0447
Loa Loa (eye worm)	hypothetical protein	0.0071	0.1022	0.1022
Entamoeba histolytica	hypothetical protein	0.004	0.032	0.5
Echinococcus multilocularis	geminin	0.0165	0.3179	0.307
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0205	0.0205
Echinococcus granulosus	polycomb protein SCMH1	0.0049	0.0524	0.0372
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0103	0.1766	0.1766
Echinococcus multilocularis	polycomb protein SCMH1	0.0049	0.0524	0.0372
Brugia malayi	mbt repeat family protein	0.0049	0.0524	0.0524
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0056	0.0678	0.0678
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0496	0.0496
Echinococcus multilocularis	muscleblind protein	0.0465	1	1
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0197	0.3886	0.3788
Echinococcus granulosus	dihydrofolate reductase	0.0415	0.8862	0.8843
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.0205	0.0048
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0103	0.1766	0.1766
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.0415	0.8862	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0205	0.0205
Brugia malayi	TAR-binding protein	0.0065	0.0887	0.0887
Brugia malayi	Bromodomain containing protein	0.0043	0.0385	0.0385
Loa Loa (eye worm)	hypothetical protein	0.0079	0.1208	0.1208
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0056	0.0678	0.0528
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0159	0.3026	1
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.0415	0.8862	1
Entamoeba histolytica	hypothetical protein	0.004	0.032	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.0887	0.0837
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.0205	0.0679
Onchocerca volvulus	Polycomb protein Sfmbt homolog	0.0049	0.0524	1
Brugia malayi	RNA binding protein	0.0065	0.0887	0.0887
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0033	0.0158	0.0158
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.0887	0.0837
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0205	0.0205
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0205	0.0205
Echinococcus multilocularis	muscleblind protein 1	0.0465	1	1
Brugia malayi	PHD-finger family protein	0.0028	0.0046	0.0046
Entamoeba histolytica	hypothetical protein	0.004	0.032	0.5
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0067	0.0928	0.0783
Loa Loa (eye worm)	TAR-binding protein	0.0065	0.0887	0.0887
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0159	0.3026	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0205	0.5
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.004	0.032	0.0165
Loa Loa (eye worm)	mbt repeat family protein	0.0049	0.0524	0.0524
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0205	0.0205
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.004	0.0325	0.017
Brugia malayi	latrophilin 2 splice variant baaae	0.0071	0.1022	0.1022
Brugia malayi	Latrophilin receptor protein 2	0.0033	0.0158	0.0158
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.0887	0.0837
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0056	0.0678	0.0528
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.0205	0.0048
Schistosoma mansoni	hypothetical protein	0.0165	0.3179	0.3471
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0205	0.0679
Schistosoma mansoni	hypothetical protein	0.0071	0.1022	0.0992
Brugia malayi	hypothetical protein	0.004	0.032	0.032
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0205	0.0205
Echinococcus multilocularis	tar DNA binding protein	0.0065	0.0887	0.0741
Echinococcus multilocularis	dihydrofolate reductase	0.0415	0.8862	0.8843
Schistosoma mansoni	dihydrofolate reductase	0.0415	0.8862	1
Trypanosoma brucei	hypothetical protein, conserved	0.0035	0.0205	0.0679
Trichomonas vaginalis	esterase, putative	0.0035	0.0205	0.5
Loa Loa (eye worm)	MBCTL1	0.0056	0.0678	0.0678
Schistosoma mansoni	transcription factor LCR-F1	0.004	0.032	0.0186
Echinococcus granulosus	muscleblind protein	0.0465	1	1
Schistosoma mansoni	hypothetical protein	0.004	0.032	0.0186
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0033	0.0158	0.0158
Echinococcus granulosus	histone acetyltransferase MYST2	0.0056	0.0678	0.0528
Toxoplasma gondii	ABC1 family protein	0.0035	0.0205	0.0679
Brugia malayi	beta-lactamase family protein	0.0035	0.0205	0.0205
Chlamydia trachomatis	dihydrofolate reductase	0.0415	0.8862	0.5
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0205	0.0205
Loa Loa (eye worm)	hypothetical protein	0.0465	1	1
Schistosoma mansoni	hypothetical protein	0.0165	0.3179	0.3471
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0205	0.5
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0159	0.3026	1
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0049	0.0524	0.0372
Leishmania major	hypothetical protein, conserved	0.0035	0.0205	0.0679
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0205	0.5
Brugia malayi	mbt repeat family protein	0.0049	0.0524	0.0524
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0056	0.0678	0.0597
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0158	0.0158
Loa Loa (eye worm)	hypothetical protein	0.0465	1	1
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0159	0.3026	1
Brugia malayi	beta-lactamase family protein	0.0035	0.0205	0.0205
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.0205	0.0205
Loa Loa (eye worm)	hypothetical protein	0.0103	0.1766	0.1766
Entamoeba histolytica	hypothetical protein	0.004	0.032	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.0887	0.0837
Echinococcus granulosus	geminin	0.0165	0.3179	0.307
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0067	0.0928	0.0783
Brugia malayi	Dihydrofolate reductase	0.0415	0.8862	0.8862
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.004	0.0325	0.017
Loa Loa (eye worm)	RNA binding protein	0.0065	0.0887	0.0887
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0205	0.0054
Loa Loa (eye worm)	dihydrofolate reductase	0.0415	0.8862	0.8862
Brugia malayi	Bromodomain containing protein	0.0084	0.1316	0.1316
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0159	0.3026	1
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0159	0.3026	1
Schistosoma mansoni	hypothetical protein	0.0301	0.626	0.7011
Brugia malayi	beta-lactamase	0.0035	0.0205	0.0205
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0205	0.5
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0056	0.0678	0.0528
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0197	0.3886	0.3788
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.0887	0.0837
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0387	0.0387
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.004	0.032	0.0165

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 3.3 uM	In vitro inhibitory concentration against Pneumocystis carinii dihydrofolate reductase	ChEMBL.	9191966
IC50 (binding)	= 3.3 uM	In vitro inhibitory concentration against Pneumocystis carinii dihydrofolate reductase	ChEMBL.	9191966
IC50 (binding)	= 7.2 uM	In vitro inhibitory concentration against rat liver dihydrofolate reductase	ChEMBL.	9191966
IC50 (binding)	= 7.2 uM	In vitro inhibitory concentration against rat liver dihydrofolate reductase	ChEMBL.	9191966
Selectivity index (binding)	= 2.2	Selectivity index measured as the ratio of IC50 for rat liver DHFR to IC50 for P. carinii DHFR.	ChEMBL.	9191966

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: CHEMBL56532

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 82869