TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 383.441 | Formula: C21H25N3O4
H donors: 4 H acceptors: 4 LogP: -0.33 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N
InChi: 1S/C21H25N3O4/c1-14(23-20(26)17(22)12-15-8-4-2-5-9-15)19(25)24-18(21(27)28)13-16-10-6-3-7-11-16/h2-11,14,17-18H,12-13,22H2,1H3,(H,23,26)(H,24,25)(H,27,28)/t14-,17-,18-/m0/s1
InChiKey: LBSARGIQACMGDF-WBAXXEDZSA-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

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
Brugia malayi	Latrophilin receptor protein 2	0.0032	0.0138	0.0127
Schistosoma mansoni	acetylcholinesterase	0.0227	0.1607	0.1516
Echinococcus granulosus	survival motor neuron protein 1	0.0242	0.1713	0.1713
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0239	0.0133
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0032	0.0138	0.0127
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0032	0.0138	0.0138
Onchocerca volvulus		0.0049	0.027	0.1087
Schistosoma mansoni	gliotactin	0.0227	0.1607	0.1516
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0103	0.0103
Echinococcus multilocularis	carboxylesterase 5A	0.1346	1	1
Echinococcus granulosus	carboxylesterase 5A	0.1346	1	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0227	0.1607	0.5
Loa Loa (eye worm)	intermediate filament protein	0.0028	0.0107	0.0107
Schistosoma mansoni	hypothetical protein	0.0068	0.0414	0.031
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0227	0.1607	0.1516
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0239	0.0228
Echinococcus granulosus	GPCR family 2	0.0032	0.0138	0.0138
Echinococcus multilocularis	musashi	0.0028	0.0107	0.0107
Echinococcus multilocularis	neuroligin	0.0227	0.1607	0.1607
Loa Loa (eye worm)	carboxylesterase	0.0227	0.1607	0.1607
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0049	0.027	0.0259
Echinococcus multilocularis	lamin	0.0028	0.0107	0.0107
Schistosoma mansoni	BC026374 protein (S09 family)	0.0227	0.1607	0.1516
Loa Loa (eye worm)	hypothetical protein	0.0227	0.1607	0.1607
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0227	0.1607	0.5
Echinococcus multilocularis	survival motor neuron protein 1	0.0242	0.1713	0.1713
Loa Loa (eye worm)	carboxylesterase	0.0227	0.1607	0.1607
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0239	0.0239
Onchocerca volvulus		0.0227	0.1607	1
Loa Loa (eye worm)	hypothetical protein	0.0242	0.1713	0.1713
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0227	0.1607	0.5
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0138	0.0138
Onchocerca volvulus		0.0227	0.1607	1
Echinococcus granulosus	acetylcholinesterase	0.1346	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0227	0.1607	0.1516
Echinococcus granulosus	lamin	0.0028	0.0107	0.0107
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0239	0.0239
Brugia malayi	Carboxylesterase family protein	0.0227	0.1607	0.1598
Loa Loa (eye worm)	hypothetical protein	0.0227	0.1607	0.1607
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0227	0.1607	0.1607
Echinococcus granulosus	acetylcholinesterase	0.1346	1	1
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0227	0.1607	0.1607
Loa Loa (eye worm)	acetylcholinesterase 1	0.1346	1	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0068	0.0414	0.0403
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0227	0.1607	0.5
Brugia malayi	Carboxylesterase family protein	0.0227	0.1607	0.1598
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0239	0.0133
Echinococcus multilocularis	acetylcholinesterase	0.1346	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0239	0.0239
Brugia malayi	intermediate filament protein	0.0028	0.0107	0.0096
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0028	0.0107	0.0107
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.01	0.0651	0.0641
Brugia malayi	hypothetical protein	0.0242	0.1713	0.1704
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.01	0.0651	0.0651
Echinococcus multilocularis	lamin dm0	0.0028	0.0107	0.0107
Echinococcus granulosus	BC026374 protein S09 family	0.0227	0.1607	0.1607
Echinococcus multilocularis	GPCR, family 2	0.0032	0.0138	0.0138
Echinococcus granulosus	neuroligin	0.0227	0.1607	0.1607
Echinococcus multilocularis	para nitrobenzyl esterase	0.0227	0.1607	0.1607
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0239	0.0133
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0015	0.0011	0.0011
Loa Loa (eye worm)	hypothetical protein	0.0227	0.1607	0.1607
Schistosoma mansoni	hypothetical protein	0.0032	0.0138	0.0031
Schistosoma mansoni	hypothetical protein	0.0032	0.0138	0.0031
Mycobacterium ulcerans	carboxylesterase, LipT	0.0227	0.1607	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.01	0.0651	0.0641
Echinococcus granulosus	para nitrobenzyl esterase	0.0227	0.1607	0.1607
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0032	0.0138	0.0138
Brugia malayi	Carboxylesterase family protein	0.1346	1	1
Schistosoma mansoni	hypothetical protein	0.0032	0.0138	0.0031
Trichomonas vaginalis	spcc417.12 protein, putative	0.0227	0.1607	0.5
Echinococcus granulosus	lamin dm0	0.0028	0.0107	0.0107
Schistosoma mansoni	hypothetical protein	0.0049	0.027	0.0165
Schistosoma mansoni	survival motor neuron protein	0.0049	0.027	0.0165
Schistosoma mansoni	hypothetical protein	0.0032	0.0138	0.0031
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0414	0.0414
Brugia malayi	hypothetical protein	0.0227	0.1607	0.1598
Brugia malayi	Intermediate filament tail domain containing protein	0.0028	0.0107	0.0096
Echinococcus multilocularis	acetylcholinesterase	0.1346	1	1
Loa Loa (eye worm)	hypothetical protein	0.0227	0.1607	0.1607
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0032	0.0138	0.0138
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0032	0.0138	0.0138
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0032	0.0138	0.0138
Echinococcus granulosus	intermediate filament protein	0.0028	0.0107	0.0107
Onchocerca volvulus		0.0227	0.1607	1
Brugia malayi	Carboxylesterase family protein	0.0227	0.1607	0.1598
Brugia malayi	Carboxylesterase family protein	0.0227	0.1607	0.1598
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0239	0.0239
Loa Loa (eye worm)	hypothetical protein	0.1346	1	1
Loa Loa (eye worm)	carboxylesterase	0.1346	1	1
Loa Loa (eye worm)	hypothetical protein	0.01	0.0651	0.0651
Onchocerca volvulus		0.0227	0.1607	1
Loa Loa (eye worm)	hypothetical protein	0.1346	1	1
Loa Loa (eye worm)	hypothetical protein	0.0227	0.1607	0.1607
Loa Loa (eye worm)	hypothetical protein	0.0227	0.1607	0.1607
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0239	0.0239
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0227	0.1607	0.1516
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.1346	1	1
Onchocerca volvulus		0.0227	0.1607	1
Loa Loa (eye worm)	hypothetical protein	0.0227	0.1607	0.1607
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0227	0.1607	0.1607
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0227	0.1607	0.1516
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0107	0.0107

Activities

No activities found for this compound.

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: CHEMBL1272179

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1246148