TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 471.188 | Formula: C21H17Br2N3
H donors: 1 H acceptors: 2 LogP: 5.66 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: Brc1ccc(cc1)/C=C/1\CCCc2c1nc(N)nc2c1ccc(cc1)Br
InChi: 1S/C21H17Br2N3/c22-16-8-4-13(5-9-16)12-15-2-1-3-18-19(25-21(24)26-20(15)18)14-6-10-17(23)11-7-14/h4-12H,1-3H2,(H2,24,25,26)/b15-12+
InChiKey: BHDKXNMJOUEKDL-NTCAYCPXSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Bos taurus	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
Schistosoma japonicum	ko:K00287 dihydrofolate reductase [EC1.5.1.3], putative	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
Mycobacterium ulcerans	dihydrofolate reductase DfrA	Get druggable targets OG5_128410	All targets in OG5_128410
Brugia malayi	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
Echinococcus multilocularis	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
Schistosoma mansoni	dihydrofolate reductase	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
Candida albicans	dihydrofolate reductase	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
Plasmodium yoelii	thymidylate synthase, putative	Dihydrofolate reductase	187 aa	211 aa	28.4 %
Theileria parva	dihydrofolate reductase-thymidylate synthase, putative	Dihydrofolate reductase	187 aa	158 aa	35.4 %
Cryptosporidium parvum	dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	187 aa	181 aa	32.6 %
Plasmodium berghei	bifunctional dihydrofolate reductase-thymidylate synthase, putative	Dihydrofolate reductase	187 aa	211 aa	29.4 %
Leishmania infantum	dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	187 aa	172 aa	34.9 %
Leishmania braziliensis	dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	187 aa	172 aa	33.7 %
Leishmania major	dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	187 aa	172 aa	34.9 %
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	Dihydrofolate reductase	187 aa	209 aa	29.2 %
Leishmania mexicana	dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	187 aa	172 aa	32.0 %
Plasmodium knowlesi	bifunctional dihydrofolate reductase-thymidylate synthase, putative	Dihydrofolate reductase	187 aa	209 aa	30.1 %
Leishmania donovani	dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	187 aa	172 aa	34.9 %
Neospora caninum	Bifunctional dihydrofolate reductase-thymidylate synthase, related	Dihydrofolate reductase	187 aa	187 aa	34.8 %
Cryptosporidium hominis	chain A, crystal structure of Dhfr	Dihydrofolate reductase	187 aa	181 aa	33.1 %
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	187 aa	201 aa	30.3 %
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	187 aa	186 aa	35.5 %
Babesia bovis	dihydrofolate reductase/thymidilate synthase	Dihydrofolate reductase	187 aa	191 aa	31.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.0208	0.3637	1
Brugia malayi	Carboxylesterase family protein	0.0091	0.1387	0.128
Echinococcus multilocularis	neuroligin	0.0091	0.1387	0.1196
Leishmania major	heat shock protein 83-1	0.0038	0.0366	0.233
Loa Loa (eye worm)	hypothetical protein	0.0091	0.1387	0.1387
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0079	0.1166	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0538	1	1
Schistosoma mansoni	BC026374 protein (S09 family)	0.0091	0.1387	0.118
Wolbachia endosymbiont of Brugia malayi	heat shock protein 90	0.003	0.0217	0.5
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0123	0.0123
Loa Loa (eye worm)	hypothetical protein	0.0091	0.1387	0.1387
Echinococcus multilocularis	carboxylesterase 5A	0.0538	1	1
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0091	0.1387	0.1196
Leishmania major	heat shock protein 83-1	0.0038	0.0366	0.233
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0038	0.0361	0.0129
Plasmodium falciparum	endoplasmin, putative	0.0023	0.0084	0.0719
Onchocerca volvulus		0.0091	0.1387	1
Plasmodium vivax	hypothetical protein, conserved	0.0031	0.0235	0.2017
Loa Loa (eye worm)	carboxylesterase	0.0091	0.1387	0.1387
Echinococcus granulosus	neuroligin	0.0091	0.1387	0.1196
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0123	0.0123
Loa Loa (eye worm)	PHD-finger family protein	0.0031	0.0235	0.0235
Trypanosoma cruzi	heat shock protein 85, putative	0.0038	0.0366	0.2723
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0079	0.1166	1
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0091	0.1387	0.1196
Loa Loa (eye worm)	endoplasmin	0.0038	0.0366	0.0366
Leishmania major	heat shock protein 83-1	0.0038	0.0366	0.233
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0123	0.0339
Loa Loa (eye worm)	hypothetical protein	0.0091	0.1387	0.1387
Trichomonas vaginalis	heat shock protein, putative	0.0038	0.0366	0.2166
Brugia malayi	Dihydrofolate reductase	0.0208	0.3637	0.3557
Leishmania major	heat shock protein 83-1	0.0038	0.0366	0.233
Brugia malayi	Carboxylesterase family protein	0.0091	0.1387	0.128
Loa Loa (eye worm)	hypothetical protein	0.0538	1	1
Leishmania major	heat shock protein 83-1	0.0038	0.0366	0.233
Trichomonas vaginalis	heat shock protein, putative	0.003	0.0217	0.1025
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0102	0.1598	0.1412
Entamoeba histolytica	heat shock protein 90, putative	0.0038	0.0366	1
Schistosoma mansoni	dihydrofolate reductase	0.0208	0.3637	0.3483
Echinococcus granulosus	peregrin	0.0031	0.0235	0.0018
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0663	0.0663
Leishmania major	heat shock protein 83-1	0.0038	0.0366	0.233
Loa Loa (eye worm)	heat shock protein 90	0.0038	0.0366	0.0366
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0079	0.1166	1
Loa Loa (eye worm)	carboxylesterase	0.0538	1	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0025	0.0123	0.0339
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0079	0.1166	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0123	0.0339
Echinococcus granulosus	dihydrofolate reductase	0.0208	0.3637	0.3495
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0025	0.0123	0.0339
Brugia malayi	jmjC domain containing protein	0.0102	0.1598	0.1493
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0102	0.1598	0.1412
Echinococcus multilocularis	acetylcholinesterase	0.0538	1	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0038	0.0361	0.0129
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.0208	0.3637	1
Echinococcus granulosus	acetylcholinesterase	0.0538	1	1
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0031	0.0235	0.0018
Onchocerca volvulus		0.0091	0.1387	1
Mycobacterium ulcerans	carboxylesterase, LipT	0.0091	0.1387	0.3814
Echinococcus granulosus	lysine specific demethylase 5A	0.0038	0.0361	0.0147
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.0208	0.3637	1
Loa Loa (eye worm)	hypothetical protein	0.0091	0.1387	0.1387
Leishmania major	heat shock protein 83-1	0.0038	0.0366	0.233
Trichomonas vaginalis	spcc417.12 protein, putative	0.0091	0.1387	1
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0091	0.1387	0.1196
Leishmania major	heat shock protein 83-1	0.0038	0.0366	0.233
Toxoplasma gondii	heat shock protein 90, putative	0.0038	0.0366	0.1407
Schistosoma mansoni	heat shock protein	0.0038	0.0366	0.0134
Loa Loa (eye worm)	dihydrofolate reductase	0.0208	0.3637	0.3637
Brugia malayi	heat shock protein 90	0.0038	0.0366	0.0246
Brugia malayi	Endoplasmin precursor	0.0038	0.0366	0.0246
Loa Loa (eye worm)	hypothetical protein	0.0091	0.1387	0.1387
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0235	0.0235
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0091	0.1387	0.3814
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0091	0.1387	0.118
Echinococcus granulosus	carboxylesterase 5A	0.0538	1	1
Mycobacterium tuberculosis	Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G)	0.003	0.0217	0.0598
Toxoplasma gondii	heat shock protein HSP90	0.0038	0.0366	0.1407
Echinococcus multilocularis	acetylcholinesterase	0.0538	1	1
Leishmania major	heat shock protein 83-1	0.0038	0.0366	0.233
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0091	0.1387	0.3814
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0091	0.1387	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0123	0.0339
Echinococcus multilocularis	dihydrofolate reductase	0.0208	0.3637	0.3495
Trichomonas vaginalis	heat shock protein, putative	0.003	0.0217	0.1025
Brugia malayi	Bromodomain containing protein	0.0031	0.0235	0.0113
Echinococcus granulosus	BC026374 protein S09 family	0.0091	0.1387	0.1196
Leishmania major	lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative	0.003	0.0217	0.0903
Plasmodium falciparum	heat shock protein 90	0.0038	0.0366	0.314
Schistosoma mansoni	jumonji domain containing protein	0.0081	0.1195	0.0983
Echinococcus granulosus	PHD finger protein rhinoceros	0.0031	0.0235	0.0018
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0091	0.1387	0.3814
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0025	0.0123	0.0339
Schistosoma mansoni	heat shock protein	0.0038	0.0366	0.0134
Leishmania major	heat shock protein 83-1	0.0038	0.0366	0.233
Brugia malayi	Carboxylesterase family protein	0.0091	0.1387	0.128
Echinococcus multilocularis	jumonji domain containing protein	0.0043	0.047	0.0258
Echinococcus granulosus	acetylcholinesterase	0.0538	1	1
Brugia malayi	Carboxylesterase family protein	0.0538	1	1
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0091	0.1387	0.118
Echinococcus multilocularis	heat shock protein	0.0038	0.0366	0.0152
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0123	0.0123
Plasmodium vivax	endoplasmin, putative	0.0038	0.0366	0.314
Leishmania major	heat shock protein 83-1	0.0038	0.0366	0.233
Leishmania major	heat shock protein 83-1	0.0038	0.0366	0.233
Leishmania major	heat shock protein 83-1	0.0038	0.0366	0.233
Trypanosoma cruzi	heat shock protein 85, putative	0.0038	0.0366	0.2723
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0091	0.1387	0.118
Brugia malayi	PHD-finger family protein	0.0031	0.0235	0.0113
Echinococcus multilocularis	lysine specific demethylase 5A	0.0038	0.0361	0.0147
Loa Loa (eye worm)	acetylcholinesterase 1	0.0538	1	1
Loa Loa (eye worm)	hypothetical protein	0.0091	0.1387	0.1387
Leishmania major	heat shock protein 83-1	0.0038	0.0366	0.233
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0025	0.0123	0.0339
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0038	0.0366	1
Trypanosoma cruzi	heat shock protein 85, putative	0.003	0.0217	0.1369
Loa Loa (eye worm)	carboxylesterase	0.0091	0.1387	0.1387
Entamoeba histolytica	heat shock protein 90, putative	0.0038	0.0366	1
Schistosoma mansoni	endoplasmin	0.0038	0.0366	0.0134
Trichomonas vaginalis	heat shock protein, putative	0.003	0.0217	0.1025
Onchocerca volvulus		0.0091	0.1387	1
Trypanosoma cruzi	heat shock protein 90, putative	0.003	0.0217	0.1369
Brugia malayi	dihydrofolate reductase family protein	0.0208	0.3637	0.3557
Leishmania major	heat shock protein 83-1	0.0038	0.0366	0.233
Treponema pallidum	heat shock protein 90	0.003	0.0217	0.5
Echinococcus granulosus	para nitrobenzyl esterase	0.0091	0.1387	0.1196
Mycobacterium leprae	PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G)	0.003	0.0217	0.0268
Leishmania major	heat shock protein 83-1	0.0038	0.0366	0.233
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0091	0.1387	0.118
Trypanosoma cruzi	heat shock protein 90, putative	0.0038	0.0366	0.2723
Trypanosoma cruzi	Heat shock protein 83, putative	0.0038	0.0366	0.2723
Echinococcus multilocularis	para nitrobenzyl esterase	0.0091	0.1387	0.1196
Echinococcus granulosus	heat shock protein 90	0.0038	0.0366	0.0152
Loa Loa (eye worm)	hypothetical protein	0.0538	1	1
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0025	0.0123	0.0339
Brugia malayi	Carboxylesterase family protein	0.0091	0.1387	0.128
Mycobacterium ulcerans	hypothetical protein	0.0025	0.0123	0.0339
Loa Loa (eye worm)	jmjC domain-containing protein	0.0064	0.0873	0.0873
Onchocerca volvulus	Alhambra homolog	0.0031	0.0235	0.0885
Mycobacterium ulcerans	heat shock protein 90	0.003	0.0217	0.0598
Brugia malayi	hypothetical protein	0.0091	0.1387	0.128
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0079	0.1166	1
Giardia lamblia	PHD finger protein 15	0.0031	0.0235	0.1193
Schistosoma mansoni	gliotactin	0.0091	0.1387	0.118
Echinococcus multilocularis	peregrin	0.0031	0.0235	0.0018
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0025	0.0123	0.0339
Schistosoma mansoni	acetylcholinesterase	0.0091	0.1387	0.118
Plasmodium vivax	heat shock protein 86, putative	0.0038	0.0366	0.314
Schistosoma mansoni	endoplasmin	0.0038	0.0366	0.0134
Plasmodium falciparum	phd finger protein, putative	0.0031	0.0235	0.2017
Onchocerca volvulus		0.0091	0.1387	1
Echinococcus granulosus	jumonji domain containing protein	0.0043	0.047	0.0258
Echinococcus granulosus	heat shock protein	0.0038	0.0366	0.0152
Trypanosoma cruzi	heat shock protein 85, putative	0.0038	0.0366	0.2723
Loa Loa (eye worm)	hypothetical protein	0.0091	0.1387	0.1387
Echinococcus multilocularis	heat shock protein 90	0.0038	0.0366	0.0152
Chlamydia trachomatis	dihydrofolate reductase	0.0208	0.3637	1
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0079	0.1166	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0038	0.0361	0.0361
Leishmania major	heat shock protein 83-1	0.0038	0.0366	0.233
Onchocerca volvulus		0.0091	0.1387	1
Brugia malayi	jmjC domain containing protein	0.0038	0.0361	0.0241

Activities

Activity type	Activity value	Assay description	Source	Reference
GI (functional)	< 30 %	Growth inhibition of human MDA-MB-468 cells at 10 uM after 48 hrs	ChEMBL.	24469112
IC50 (binding)	= 16 uM	Inhibition of bovine liver DHFR measured for every 1 min of 10 mins	ChEMBL.	24469112
Inhibition (binding)	= -33.9 %	Inhibition of Wistar rat liver glycogen phosphorylase at 100 uM after 30 mins	ChEMBL.	21737274
MIC (functional)	= 12.5 ug ml-1	Antimycobacterial activity against Mycobacterium tuberculosis H37Rv after 30 days by agar microdilution method	ChEMBL.	21737274

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: CHEMBL1807577

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1570566