TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 488.33 | Formula: C19H26BrN3O7
H donors: 6 H acceptors: 7 LogP: -0.97 Rotable bonds: 16
Rule of 5 violations (Lipinski): 2
SMILES: O=C(N[C@H](C(=O)O)CCC(=O)O)N[C@H](C(=O)O)CCCCNCc1ccc(cc1)Br
InChi: 1S/C19H26BrN3O7/c20-13-6-4-12(5-7-13)11-21-10-2-1-3-14(17(26)27)22-19(30)23-15(18(28)29)8-9-16(24)25/h4-7,14-15,21H,1-3,8-11H2,(H,24,25)(H,26,27)(H,28,29)(H2,22,23,30)/t14-,15-/m0/s1
InChiKey: RTUFIFJAKPIHLG-GJZGRUSLSA-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
Homo sapiens	folate hydrolase (prostate-specific membrane antigen) 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Candida albicans	hypothetical protein	Get druggable targets OG5_128101	All targets in OG5_128101
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128101	All targets in OG5_128101
Schistosoma mansoni	NAALADASE L peptidase (M28 family)	Get druggable targets OG5_128101	All targets in OG5_128101
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128101	All targets in OG5_128101
Schistosoma japonicum	ko:K01301 glutamate carboxypeptidase II [EC3.4.17.21], putative	Get druggable targets OG5_128101	All targets in OG5_128101
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128101	All targets in OG5_128101
Echinococcus multilocularis	n acetylated alpha linked acidic dipeptidase 2	Get druggable targets OG5_128101	All targets in OG5_128101
Candida albicans	similar to transferrin receptor	Get druggable targets OG5_128101	All targets in OG5_128101

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
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0833	0.081
Schistosoma mansoni	glutaminyl-peptide cyclotransferase-related	0.0011	0.0059	0.0056
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0059	0.0034
Brugia malayi	CXXC zinc finger family protein	0.0033	0.045	0.0426
Trichomonas vaginalis	conserved hypothetical protein	0.0011	0.0059	0.0059
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0009	0.0025	0.0015
Echinococcus granulosus	mothers against decapentaplegic 5	0.0009	0.0025	0.0015
Echinococcus multilocularis	glutaminyl peptide cyclotransferase	0.0011	0.0059	0.0056
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0009	0.0025	0.0015
Echinococcus multilocularis	n acetylated alpha linked acidic dipeptidase 2	0.0163	0.2725	0.3334
Trichomonas vaginalis	conserved hypothetical protein	0.0011	0.0059	0.0059
Trichomonas vaginalis	glucosylceramidase, putative	0.04	0.6874	0.6874
Echinococcus multilocularis	endoplasmic reticulum metallopeptidase 1	0.0011	0.0059	0.0056
Leishmania major	hypothetical protein, conserved	0.0011	0.0059	0.5
Loa Loa (eye worm)	histone methyltransferase	0.001	0.0048	0.0023
Brugia malayi	MH2 domain containing protein	0.0131	0.2168	0.2148
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0176	0.0151
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0018	0.0176	0.02
Loa Loa (eye worm)	MH2 domain-containing protein	0.0131	0.2168	0.2148
Schistosoma mansoni	glutaminyl cyclase (M28 family)	0.0011	0.0059	0.0056
Schistosoma mansoni	smad	0.0009	0.0025	0.0015
Echinococcus granulosus	endoplasmic reticulum metallopeptidase 1	0.0011	0.0059	0.0056
Echinococcus multilocularis	muscleblind protein 1	0.0166	0.2781	0.3402
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0059	0.0034
Trichomonas vaginalis	glucosylceramidase, putative	0.0379	0.6516	0.6516
Trichomonas vaginalis	glucosylceramidase, putative	0.0379	0.6516	0.6516
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0018	0.0176	0.0151
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0055	0.084	0.0817
Schistosoma mansoni	Fxna peptidase (M28 family)	0.0011	0.0059	0.0056
Echinococcus multilocularis	GPCR, family 2	0.0018	0.0176	0.02
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0018	0.0176	0.0151
Brugia malayi	Latrophilin receptor protein 2	0.0018	0.0176	0.0151
Trichomonas vaginalis	glucosylceramidase, putative	0.0578	1	1
Trypanosoma cruzi	glutaminyl cyclase, putative	0.0011	0.0059	0.5
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0009	0.0025	0.0015
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0063	0.097	1
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0578	1	1
Schistosoma mansoni	smad1 5 8 and	0.0009	0.0025	0.0015
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0018	0.0176	0.02
Brugia malayi	leucyl aminopeptidase	0.0011	0.0059	0.0034
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0055	0.084	0.0817
Echinococcus multilocularis	muscleblind protein	0.0166	0.2781	0.3402
Echinococcus multilocularis	tumor protein p63	0.0376	0.6456	0.792
Echinococcus granulosus	tumor protein p63	0.0376	0.6456	0.792
Schistosoma mansoni	hypothetical protein	0.0018	0.0176	0.02
Schistosoma mansoni	cpg binding protein	0.0033	0.045	0.0537
Echinococcus multilocularis	endoplasmic reticulum metallopeptidase 1	0.0011	0.0059	0.0056
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0055	0.084	0.0817
Schistosoma mansoni	hypothetical protein	0.0018	0.0176	0.02
Echinococcus granulosus	Smad4	0.0009	0.0025	0.0015
Trichomonas vaginalis	glucosylceramidase, putative	0.0379	0.6516	0.6516
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0533	0.0509
Schistosoma mansoni	smad1 5 8 and	0.0009	0.0025	0.0015
Brugia malayi	latrophilin 2 splice variant baaae	0.0038	0.0533	0.0509
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0018	0.0176	0.02
Trichomonas vaginalis	glucosylceramidase, putative	0.04	0.6874	0.6874
Loa Loa (eye worm)	hypothetical protein	0.0167	0.2795	0.2777
Loa Loa (eye worm)	hypothetical protein	0.0166	0.2781	0.2763
Echinococcus granulosus	dnaJ subfamily B	0.0472	0.8148	1
Trichomonas vaginalis	Clan MH, family M28, aminopeptidase S-like metallopeptidase	0.0011	0.0059	0.0059
Onchocerca volvulus	Glucosylceramidase homolog	0.0379	0.6516	1
Echinococcus multilocularis	Smad4	0.0009	0.0025	0.0015
Leishmania major	glutaminyl cyclase, putative	0.0011	0.0059	0.5
Onchocerca volvulus		0.0055	0.0833	0.1198
Trichomonas vaginalis	glucosylceramidase, putative	0.0379	0.6516	0.6516
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0059	0.0034
Trichomonas vaginalis	conserved hypothetical protein	0.0011	0.0059	0.0059
Brugia malayi	Peptidase family M28 containing protein	0.0011	0.0059	0.0034
Echinococcus multilocularis	cpg binding protein	0.0035	0.0483	0.0578
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0009	0.0025	0.0015
Trypanosoma cruzi	glutaminyl cyclase, putative	0.0011	0.0059	0.5
Loa Loa (eye worm)	transcription factor SMAD2	0.0131	0.2168	0.2148
Schistosoma mansoni	hypothetical protein	0.0038	0.0533	0.0639
Onchocerca volvulus		0.0033	0.045	0.0606
Mycobacterium ulcerans	lipoprotein aminopeptidase LpqL	0.0015	0.0128	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0578	1	1
Brugia malayi	Muscleblind-like protein	0.0166	0.2781	0.2763
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.001	0.0048	0.0044
Echinococcus granulosus	endoplasmic reticulum metallopeptidase 1	0.0011	0.0059	0.0056
Trichomonas vaginalis	glucosylceramidase, putative	0.0379	0.6516	0.6516
Schistosoma mansoni	cpg binding protein	0.0035	0.0483	0.0578
Schistosoma mansoni	cpg binding protein	0.0035	0.0483	0.0578
Echinococcus granulosus	glutaminyl peptide cyclotransferase	0.0011	0.0059	0.0056
Trichomonas vaginalis	glucosylceramidase, putative	0.0379	0.6516	0.6516
Echinococcus multilocularis	dnaJ subfamily B	0.0472	0.8148	1
Brugia malayi	F/Y-rich N-terminus family protein	0.001	0.0046	0.0021
Echinococcus granulosus	cpg binding protein	0.0035	0.0483	0.0578
Echinococcus multilocularis	smad	0.0009	0.0025	0.0015
Loa Loa (eye worm)	hypothetical protein	0.0166	0.2781	0.2763
Echinococcus granulosus	smad	0.0009	0.0025	0.0015
Trichomonas vaginalis	glucosylceramidase, putative	0.0379	0.6516	0.6516
Trichomonas vaginalis	glucosylceramidase, putative	0.0578	1	1
Schistosoma mansoni	hypothetical protein	0.0018	0.0176	0.02
Trichomonas vaginalis	glucosylceramidase, putative	0.0578	1	1
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0033	0.045	0.0426
Schistosoma mansoni	hypothetical protein	0.0472	0.8148	1
Mycobacterium tuberculosis	Probable lipoprotein aminopeptidase LpqL	0.0015	0.0128	1
Schistosoma mansoni	smad1 5 8 and	0.0009	0.0025	0.0015
Brugia malayi	FXNA	0.0011	0.0059	0.0034
Loa Loa (eye worm)	hypothetical protein	0.0152	0.2535	0.2516
Echinococcus granulosus	GPCR family 2	0.0018	0.0176	0.02
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0018	0.0176	0.02
Schistosoma mansoni	Smad4	0.0009	0.0025	0.0015
Loa Loa (eye worm)	leucyl aminopeptidase	0.0011	0.0059	0.0034
Loa Loa (eye worm)	hypothetical protein	0.0055	0.084	0.0817
Echinococcus granulosus	muscleblind protein	0.0166	0.2781	0.3402
Loa Loa (eye worm)	hypothetical protein	0.0111	0.181	0.1789
Trypanosoma brucei	glutaminyl cyclase, putative	0.0011	0.0059	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.0578	1	1
Brugia malayi	nicalin	0.0011	0.0059	0.0034
Trichomonas vaginalis	glucosylceramidase, putative	0.0578	1	1
Schistosoma mansoni	NAALADASE L peptidase (M28 family)	0.0107	0.174	0.2123
Schistosoma mansoni	nicalin (M28 family)	0.0011	0.0059	0.0056
Schistosoma mansoni	cellular tumor antigen P53	0.0055	0.0833	0.1008
Schistosoma mansoni	hypothetical protein	0.0018	0.0176	0.02
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.007	0.1101	0.1338
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.001	0.0048	0.0044

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 43 nM	Inhibition of [131I]DCIT from PSMA in human LNCAP cells	ChEMBL.	19111054

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: CHEMBL496956

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 998022