TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 433.455 | Formula: C21H27N3O7
H donors: 4 H acceptors: 7 LogP: 1.39 Rotable bonds: 16
Rule of 5 violations (Lipinski): 1
SMILES: CCCCCNC(=O)C(Cc1ccc(c(c1)C#N)OCC(=O)O)NC(=O)CCC(=O)O
InChi: 1S/C21H27N3O7/c1-2-3-4-9-23-21(30)16(24-18(25)7-8-19(26)27)11-14-5-6-17(15(10-14)12-22)31-13-20(28)29/h5-6,10,16H,2-4,7-9,11,13H2,1H3,(H,23,30)(H,24,25)(H,26,27)(H,28,29)
InChiKey: BVSKXEJGDSCEDB-UHFFFAOYSA-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
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0164	0.2707	0.4711
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0077	0.0849	0.0849
Echinococcus granulosus	polycomb protein SCMH1	0.0115	0.1658	0.1658
Echinococcus multilocularis	carboxylesterase 5A	0.0135	0.2077	0.2077
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0153	0.2456	0.4274
Brugia malayi	mbt repeat family protein	0.0095	0.1237	0.2153
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0378	0.7223	0.7223
Treponema pallidum	sodium- and chloride- dependent transporter	0.0153	0.2456	0.3478
Brugia malayi	Probable ClpP-like protease	0.0077	0.0849	0.1478
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0295	0.5469	1
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0077	0.0849	0.5
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0077	0.0849	0.5
Schistosoma mansoni	sodium/chloride dependent transporter	0.0153	0.2456	0.266
Echinococcus granulosus	tumor suppressor p53 binding protein 1	0.0314	0.586	0.586
Echinococcus multilocularis	serotonin transporter	0.0153	0.2456	0.2456
Loa Loa (eye worm)	hypothetical protein	0.0153	0.2456	0.4274
Echinococcus granulosus	acetylcholinesterase	0.0135	0.2077	0.2077
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0144	0.2277	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0295	0.5469	0.9518
Loa Loa (eye worm)	glutaminase	0.0308	0.5746	1
Echinococcus multilocularis	geminin	0.0166	0.2741	0.2741
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0295	0.5469	0.9518
Loa Loa (eye worm)	hypothetical protein	0.0135	0.2077	0.3615
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0378	0.7223	0.7223
Trichomonas vaginalis	glutaminase, putative	0.0308	0.5746	1
Loa Loa (eye worm)	acetylcholinesterase 1	0.0135	0.2077	0.3615
Schistosoma mansoni	hypothetical protein	0.0473	0.9232	1
Brugia malayi	mbt repeat family protein	0.0095	0.1237	0.2153
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0164	0.2707	0.4711
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0077	0.0849	0.0849
Onchocerca volvulus		0.0095	0.124	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0135	0.2077	0.3615
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0144	0.2277	0.2915
Treponema pallidum	fructose-bisphosphate aldolase	0.0295	0.5469	1
Schistosoma mansoni	hypothetical protein	0.0314	0.586	0.6348
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0295	0.5469	0.9518
Schistosoma mansoni	alpha-glucosidase	0.0142	0.2222	0.2407
Schistosoma mansoni	alpha-glucosidase	0.0142	0.2222	0.2407
Trypanosoma brucei	glucosidase, putative	0.0036	0	0.5
Schistosoma mansoni	hypothetical protein	0.0166	0.2741	0.297
Mycobacterium ulcerans	glutaminase	0.0308	0.5746	1
Echinococcus granulosus	peptidase Clp S14 family	0.005	0.0291	0.0291
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0077	0.0849	0.5
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0295	0.5469	0.9518
Loa Loa (eye worm)	hypothetical protein	0.0153	0.2456	0.4274
Echinococcus granulosus	SAM and MBT domain containing protein	0.0095	0.1237	0.1237
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0077	0.0849	0.5
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0295	0.5469	0.9518
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0144	0.2277	1
Schistosoma mansoni	peptidase Clp (S14 family)	0.0077	0.0849	0.092
Onchocerca volvulus		0.0153	0.2456	1
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0509	1	1
Echinococcus multilocularis	acetylcholinesterase	0.0135	0.2077	0.2077
Loa Loa (eye worm)	hypothetical protein	0.0153	0.2456	0.4274
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0095	0.1237	0.134
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0295	0.5469	1
Giardia lamblia	Fructose-bisphosphate aldolase	0.0295	0.5469	0.5
Echinococcus granulosus	geminin	0.0166	0.2741	0.2741
Loa Loa (eye worm)	serotonin transporter b	0.0153	0.2456	0.4274
Echinococcus multilocularis	polycomb protein SCMH1	0.0115	0.1658	0.1658
Loa Loa (eye worm)	carboxylesterase	0.0135	0.2077	0.3615
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0849	0.1478
Echinococcus granulosus	acetylcholinesterase	0.0135	0.2077	0.2077
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0153	0.2456	0.266
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0295	0.5469	0.9518
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0295	0.5469	0.9518
Brugia malayi	glutaminase DH11.1	0.0308	0.5746	1
Schistosoma mansoni	sex comb on midleg homolog	0.0115	0.1658	0.1796
Echinococcus granulosus	serotonin transporter	0.0153	0.2456	0.2456
Loa Loa (eye worm)	glutaminase 2	0.0308	0.5746	1
Onchocerca volvulus		0.0115	0.1658	0.3455
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0135	0.2077	0.225
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0	0.5
Loa Loa (eye worm)	norepinephrine transporter	0.0153	0.2456	0.4274
Brugia malayi	Carboxylesterase family protein	0.0135	0.2077	0.3615
Echinococcus granulosus	carboxylesterase 5A	0.0135	0.2077	0.2077
Echinococcus multilocularis	tumor suppressor p53 binding protein 1	0.0314	0.586	0.586
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0077	0.0849	1
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0077	0.0849	1
Echinococcus multilocularis	peptidase Clp (S14 family)	0.005	0.0291	0.0291
Schistosoma mansoni	glutaminase	0.0308	0.5746	0.6224
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0077	0.0849	0.2813
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0164	0.2707	0.2707
Echinococcus multilocularis	acetylcholinesterase	0.0135	0.2077	0.2077
Schistosoma mansoni	sex comb on midleg homolog	0.0115	0.1658	0.1796
Echinococcus granulosus	lysosomal alpha glucosidase	0.0164	0.2707	0.2707
Loa Loa (eye worm)	hypothetical protein	0.0095	0.1237	0.2153
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0295	0.5469	0.9518
Leishmania major	alpha glucosidase II subunit, putative	0.0036	0	0.5
Schistosoma mansoni	hypothetical protein	0.0166	0.2741	0.297
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0153	0.2456	0.4274
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0095	0.1237	0.1237
Brugia malayi	Carboxylesterase family protein	0.0135	0.2077	0.3615
Loa Loa (eye worm)	mbt repeat family protein	0.0095	0.1237	0.2153
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0	0.5
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0077	0.0849	0.5
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0164	0.2707	0.2707

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	= 0 %	Percent inhibition against Protein-tyrosine phosphatase Lar at 100 microM	ChEMBL.	11960490
Inhibition (binding)	= 0 %	Percent inhibition against Tyrosine phosphatase SHP2 at 100 microM	ChEMBL.	11960490
Inhibition (binding)	= 0 %	Percent inhibition against Protein-tyrosine phosphatase Lar at 100 microM	ChEMBL.	11960490
Inhibition (binding)	= 0 %	Percent inhibition against Tyrosine phosphatase SHP2 at 100 microM	ChEMBL.	11960490
Inhibition (binding)	= 4 %	Percent inhibition against Protein-tyrosine phosphatase 1B at a 100 microM concentration	ChEMBL.	11960490
Inhibition (binding)	= 4 %	Percent inhibition against Protein-tyrosine phosphatase 1B at a 100 microM concentration	ChEMBL.	11960490

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: CHEMBL54033

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 76521