TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 519.39 | Formula: C26H23BrN4O3
H donors: 2 H acceptors: 3 LogP: 3.81 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: Brc1ccc(cc1)NC(=O)[C@@H](NC(=O)Cn1c(=O)c(C)nc2c1cccc2)Cc1ccccc1
InChi: 1S/C26H23BrN4O3/c1-17-26(34)31(23-10-6-5-9-21(23)28-17)16-24(32)30-22(15-18-7-3-2-4-8-18)25(33)29-20-13-11-19(27)12-14-20/h2-14,22H,15-16H2,1H3,(H,29,33)(H,30,32)/t22-/m0/s1
InChiKey: WSTPQYKTYRBMIY-QFIPXVFZSA-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

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
Onchocerca volvulus		0.0011	0.0194	0.1878
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.1031	0.297
Echinococcus granulosus	replication factor c subunit 1	0.0011	0.0177	0.0177
Onchocerca volvulus	Bile acid receptor homolog	0.0011	0.0194	0.1878
Schistosoma mansoni	retinoic acid receptor RXR	0.0011	0.0194	0.0194
Toxoplasma gondii	poly(ADP-ribose) polymerase catalytic domain-containing protein	0.0011	0.0177	1
Trichomonas vaginalis	replication factor C large subunit, putative	0.0011	0.0177	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0026	0.1031	1
Trichomonas vaginalis	chromosome transmission fidelity factor, putative	0.0011	0.0177	1
Mycobacterium leprae	PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+])	0.0011	0.0177	0.1722
Loa Loa (eye worm)	hypothetical protein	0.002	0.0662	0.1907
Trypanosoma brucei	BRCA1 C Terminus (BRCT) domain containing protein, putative	0.0011	0.0177	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0019	0.0602	0.5844
Onchocerca volvulus		0.0011	0.0177	0.1722
Schistosoma mansoni	tar DNA-binding protein	0.007	0.347	0.347
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0011	0.0194	0.0194
Brugia malayi	ATP dependent DNA ligase C terminal region family protein	0.0011	0.0177	0.0511
Echinococcus granulosus	tar DNA binding protein	0.007	0.347	0.347
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.1031	1
Trichomonas vaginalis	RNA polymerase II ctd phosphatase, putative	0.0011	0.0177	1
Schistosoma mansoni	tar DNA-binding protein	0.007	0.347	0.347
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0011	0.0194	0.0194
Brugia malayi	ecdysteroid receptor	0.0011	0.0194	0.0558
Loa Loa (eye worm)	hypothetical protein	0.002	0.0662	0.1907
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0194	0.0558
Loa Loa (eye worm)	steroid hormone receptor	0.0011	0.0194	0.0558
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0011	0.0194	0.0558
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0177	0.0511
Loa Loa (eye worm)	hypothetical protein	0.0026	0.1031	0.297
Brugia malayi	Steroid receptor seven-up type 2	0.0011	0.0194	0.0558
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0011	0.0194	0.0194
Brugia malayi	Nuclear hormone receptor-like 1	0.0011	0.0194	0.0558
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0011	0.0194	0.0194
Brugia malayi	nuclear hormone receptor	0.0011	0.0194	0.0558
Giardia lamblia	Replication factor C, subunit 1	0.0011	0.0177	0.5
Mycobacterium ulcerans	hypothetical protein	0.0026	0.1031	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0011	0.0194	0.0194
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0011	0.0194	0.0194
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0011	0.0194	0.0558
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0177	0.0511
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0011	0.0194	0.0194
Brugia malayi	nuclear receptor NHR-88	0.0011	0.0194	0.0558
Loa Loa (eye worm)	hypothetical protein	0.0026	0.1031	0.297
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0011	0.0194	0.0558
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0011	0.0194	0.0194
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0011	0.0194	0.1878
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0011	0.0194	0.0194
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0026	0.1031	1
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0177	0.0511
Brugia malayi	Pax transcription activation domain interacting protein	0.0011	0.0177	0.0511
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0011	0.0194	0.0558
Schistosoma mansoni	hypothetical protein	0.0188	1	1
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.1031	0.297
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0026	0.1031	1
Entamoeba histolytica	hypothetical protein	0.0011	0.0177	0.1722
Loa Loa (eye worm)	hypothetical protein	0.002	0.0662	0.1907
Brugia malayi	steroid hormone receptor	0.0011	0.0194	0.0558
Schistosoma mansoni	tar DNA-binding protein	0.007	0.347	0.347
Treponema pallidum	DNA ligase (lig)	0.0011	0.0177	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0011	0.0194	0.0558
Schistosoma mansoni	thyroid hormone receptor	0.0011	0.0194	0.0194
Brugia malayi	DKFZp564C0469 protein	0.0011	0.0177	0.0511
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0026	0.1031	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0011	0.0194	0.0558
Echinococcus granulosus	ecdysone induced protein 78C	0.0011	0.0194	0.0194
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0011	0.0194	0.0558
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0011	0.0194	0.0558
Echinococcus multilocularis	replication factor c subunit 1	0.0011	0.0177	0.0177
Trichomonas vaginalis	conserved hypothetical protein	0.0011	0.0177	1
Schistosoma mansoni	RAR-like nuclear receptor	0.0011	0.0194	0.0194
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0026	0.1031	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0011	0.0194	0.0558
Schistosoma mansoni	tar DNA-binding protein	0.007	0.347	0.347
Brugia malayi	RNA recognition motif domain containing protein	0.007	0.347	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0019	0.0602	0.5844
Schistosoma mansoni	hypothetical protein	0.0188	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0011	0.0194	0.0558
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0194	0.0558
Brugia malayi	hypothetical protein	0.0011	0.0177	0.0511
Plasmodium vivax	replication factor C subunit 1, putative	0.0011	0.0177	0.2682
Echinococcus multilocularis	geminin	0.0188	1	1
Trichomonas vaginalis	RNA polymerase II ctd phosphatase, putative	0.0011	0.0177	1
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0194	0.0558
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0011	0.0194	0.0558
Loa Loa (eye worm)	RNA binding protein	0.007	0.347	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0011	0.0194	0.0194
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0011	0.0194	0.0194
Loa Loa (eye worm)	hypothetical protein	0.002	0.0662	0.1907
Brugia malayi	hypothetical protein	0.0011	0.0177	0.0511
Trichomonas vaginalis	conserved hypothetical protein	0.0011	0.0177	1
Mycobacterium ulcerans	NAD-dependent DNA ligase LigA	0.0011	0.0177	0.1722
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0019	0.0602	0.5844
Onchocerca volvulus		0.0026	0.1031	1
Plasmodium falciparum	replication factor C subunit 1, putative	0.0011	0.0177	0.2682
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0011	0.0194	0.0194
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0194	0.0558
Trichomonas vaginalis	conserved hypothetical protein	0.0011	0.0177	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0011	0.0177	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0026	0.1031	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0011	0.0194	0.0558
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0194	0.0558
Brugia malayi	topoisomerase	0.0011	0.0177	0.0511
Plasmodium falciparum	acyl-CoA synthetase	0.002	0.0662	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0026	0.1031	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0011	0.0194	0.0194
Trypanosoma cruzi	BRCA1 C Terminus (BRCT) domain containing protein, putative	0.0011	0.0177	1
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.002	0.0662	1
Schistosoma mansoni	thyroid hormone receptor	0.0011	0.0194	0.0194
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0177	0.0511
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.002	0.0662	0.6421
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0194	0.0558
Trichomonas vaginalis	conserved hypothetical protein	0.0011	0.0177	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0011	0.0194	0.0194
Loa Loa (eye worm)	TAR-binding protein	0.007	0.347	1
Entamoeba histolytica	Activator 1 140 kDa subunit, putative	0.0011	0.0177	0.1722
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0026	0.1031	1
Schistosoma mansoni	DNA ligase IV	0.0011	0.0177	0.0177
Onchocerca volvulus	Protein ultraspiracle homolog	0.0011	0.0194	0.1878
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0011	0.0194	0.0558
Wolbachia endosymbiont of Brugia malayi	NAD-dependent DNA ligase, Lig	0.0011	0.0177	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.1031	1
Schistosoma mansoni	chromosome transmission fidelity factor	0.0011	0.0177	0.0177
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0026	0.1031	1
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0177	0.0511
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0194	0.0558
Leishmania major	4-coumarate:coa ligase-like protein	0.0026	0.1031	1
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0011	0.0194	0.0194
Trichomonas vaginalis	conserved hypothetical protein	0.0011	0.0177	1
Echinococcus multilocularis	tar DNA binding protein	0.007	0.347	0.347
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0011	0.0194	0.0194
Echinococcus multilocularis	ecdysone induced protein 78C	0.0011	0.0194	0.0194
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0011	0.0194	0.0194
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.007	0.347	1
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0011	0.0194	0.0558
Trichomonas vaginalis	chromosome transmission fidelity factor, putative	0.0011	0.0177	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0026	0.1031	1
Brugia malayi	RNA binding protein	0.007	0.347	1
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.1031	0.297
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0194	0.0558
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0011	0.0194	0.0558
Loa Loa (eye worm)	hypothetical protein	0.002	0.0662	0.1907
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0026	0.1031	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0011	0.0194	0.0558
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0011	0.0194	0.0194
Trypanosoma cruzi	hypothetical protein, conserved	0.0011	0.0177	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.1031	0.297
Echinococcus granulosus	nibrin	0.0011	0.0177	0.0177
Schistosoma mansoni	topbp1	0.0011	0.0177	0.0177
Entamoeba histolytica	acyl-coA synthetase, putative	0.0026	0.1031	1
Schistosoma mansoni	tar DNA-binding protein	0.007	0.347	0.347
Toxoplasma gondii	ATPase, AAA family protein	0.0011	0.0177	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0011	0.0194	0.0194
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0019	0.0602	0.5844
Echinococcus multilocularis	FTZ F1 alpha	0.0011	0.0194	0.0194
Schistosoma mansoni	coup transcription factor	0.0011	0.0194	0.0194
Schistosoma mansoni	topbp1	0.0011	0.0177	0.0177
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0011	0.0194	0.0558
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.1031	1
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0177	0.0511
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.002	0.0662	0.6421
Trypanosoma cruzi	FHA domain containing protein, putative	0.0011	0.0177	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0026	0.1031	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0011	0.0194	0.0194
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0011	0.0194	0.0558
Brugia malayi	photoreceptor-specific nuclear receptor	0.0011	0.0194	0.0558
Plasmodium vivax	acyl-CoA synthetase, putative	0.002	0.0662	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0011	0.0194	0.0558
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0011	0.0194	0.0558
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0011	0.0194	0.0194
Echinococcus multilocularis	nibrin	0.0011	0.0177	0.0177
Schistosoma mansoni	nuclear hormone receptor	0.0011	0.0194	0.0194
Echinococcus granulosus	FTZ F1 alpha	0.0011	0.0194	0.0194
Brugia malayi	TAR-binding protein	0.007	0.347	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)		Inhibition of APN assessed as substrate hydrolysis by UV/vis spectrophotometer	ChEMBL.	20097082
IC50 (binding)	= 2000 uM	Inhibition of MMP2	ChEMBL.	20097082

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: CHEMBL598942

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 1090178