TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 601.752 | Formula: C28H47N3O9S
H donors: 3 H acceptors: 6 LogP: 0.8 Rotable bonds: 14
Rule of 5 violations (Lipinski): 2
SMILES: O=C(OC(OC(=O)C)C)NC[C@H]1OCC[C@H]1SC1=C(C(=O)O)N2C([C@H]1C)[C@H](C2=O)[C@H](O)C.CCN(C(C)C)C(C)C
InChi: 1S/C20H28N2O9S.C8H19N/c1-8-15-14(9(2)23)18(25)22(15)16(19(26)27)17(8)32-13-5-6-29-12(13)7-21-20(28)31-11(4)30-10(3)24;1-6-9(7(2)3)8(4)5/h8-9,11-15,23H,5-7H2,1-4H3,(H,21,28)(H,26,27);7-8H,6H2,1-5H3/t8-,9-,11?,12-,13-,14-,15?;/m1./s1
InChiKey: PQXHJFQBHNQJDT-ANKHQVPMSA-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
Schistosoma mansoni	3-oxoacyl-[ACP] reductase	0.0013	0.0041	0.0029
Trypanosoma cruzi	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0023	0.0306	0.0294
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0012	0.0005
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0012	0.0012	0.0005
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0012	0.0005
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0012	0.0005
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0023	0.0306	0.0534
Toxoplasma gondii	short chain dehydrogenase family protein, putative	0.0013	0.0041	0.0071
Plasmodium falciparum	enoyl-acyl carrier reductase	0.0192	0.4648	0.8105
Entamoeba histolytica	recQ family helicase, putative	0.0023	0.0306	0.0306
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0012	0.0012	0.0005
Leishmania major	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	0.0399	1	1
Giardia lamblia	Rrm3p helicase	0.0399	1	1
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.0023	0.0306	0.0466
Echinococcus multilocularis	bloom syndrome protein	0.0023	0.0306	0.0294
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF7, putative	0.0399	1	1
Trypanosoma cruzi	oxidoreductase-like protein, putative	0.0013	0.0041	0.0029
Toxoplasma gondii	2,4-dienoyl CoA reductase 2, peroxisomal family protein	0.0013	0.0041	0.0071
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0012	0.0012	0.0005
Onchocerca volvulus		0.0013	0.0041	1
Echinococcus granulosus	bloom syndrome protein	0.0023	0.0306	0.0294
Loa Loa (eye worm)	RecQ helicase	0.0023	0.0306	1
Treponema pallidum	ATP-dependent DNA helicase	0.0012	0.0012	0.5
Mycobacterium leprae	NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE)	0.0192	0.4648	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0012	0.0012	0.0005
Toxoplasma gondii	3-ketoacyl-(acyl-carrier-protein) reductase	0.0013	0.0041	0.0071
Entamoeba histolytica	recQ family DNA helicase	0.0012	0.0012	0.0012
Brugia malayi	Bloom's syndrome protein homolog	0.0023	0.0306	1
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0023	0.0306	1
Echinococcus multilocularis	ATP dependent DNA helicase Q5	0.0023	0.0306	0.0294
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0012	0.0005
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF7, putative	0.0399	1	1
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0013	0.0041	0.098
Echinococcus multilocularis	ATP dependent DNA helicase Q1	0.0023	0.0306	0.0294
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0041	0.0984
Toxoplasma gondii	enoyl-acyl carrier reductase ENR	0.0192	0.4648	0.8118
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0013	0.0041	0.0984
Mycobacterium ulcerans	enoyl-(acyl carrier protein) reductase	0.0192	0.4648	1
Mycobacterium tuberculosis	NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase)	0.0192	0.4648	1
Schistosoma mansoni	DNA helicase recq5	0.0023	0.0306	0.0294
Trypanosoma brucei	DNA repair and recombination helicase protein PIF6	0.0399	1	1
Plasmodium vivax	enoyl-acyl carrier protein reductase	0.0192	0.4648	0.8118
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF6, putative	0.0399	1	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0012	0.00000000841
Plasmodium vivax	beta-hydroxyacyl-ACP dehydratase precursor, putative	0.0233	0.5725	1
Echinococcus multilocularis	3 oxoacyl acyl carrier protein reductase	0.0013	0.0041	0.0029
Entamoeba histolytica	hypothetical protein, conserved	0.0399	1	1
Loa Loa (eye worm)	oxidoreductase	0.0013	0.0041	0.0984
Trypanosoma cruzi	beta-ketoacyl-ACP reductase	0.0013	0.0041	0.0029
Schistosoma mansoni	hypothetical protein	0.0399	1	1
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0012	0.0012	0.002
Loa Loa (eye worm)	steroid hormone receptor	0.0012	0.0012	0.0005
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0023	0.0306	0.0534
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0012	0.0005
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0023	0.0306	1
Entamoeba histolytica	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0013	0.0041	0.0041
Chlamydia trachomatis	3-hydroxyacyl-ACP dehydratase	0.0233	0.5725	1
Wolbachia endosymbiont of Brugia malayi	(3R)-hydroxymyristoyl-ACP dehydratase	0.0233	0.5725	1
Plasmodium vivax	ADP-dependent DNA helicase RecQ, putative	0.0012	0.0012	0.002
Echinococcus granulosus	ATP dependent DNA helicase Q1	0.0023	0.0306	0.0294
Loa Loa (eye worm)	ATP-dependent DNA helicase	0.0023	0.0306	1
Trichomonas vaginalis	conserved hypothetical protein	0.0399	1	1
Plasmodium falciparum	beta-hydroxyacyl-ACP dehydratase	0.0233	0.5725	1
Trypanosoma brucei	DNA repair and recombination helicase protein PIF7	0.0399	1	1
Trypanosoma brucei	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0023	0.0306	0.0266
Echinococcus granulosus	ATP dependent DNA helicase Q5	0.0023	0.0306	0.0294
Chlamydia trachomatis	enoyl-acyl-carrier protein reductase	0.0192	0.4648	0.8105
Wolbachia endosymbiont of Brugia malayi	enoyl-ACP reductase	0.0192	0.4648	0.8105
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0012	0.0012	0.0005
Echinococcus granulosus	3 oxoacyl acyl carrier protein reductase	0.0013	0.0041	0.0029
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0012	0.0005
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0012	0.0012	0.0005
Schistosoma mansoni	dihydropteridine reductase	0.0013	0.0041	0.0029
Onchocerca volvulus		0.0013	0.0041	1
Schistosoma mansoni	DNA helicase recq1	0.0023	0.0306	0.0294
Plasmodium falciparum	ATP-dependent DNA helicase Q1	0.0023	0.0306	0.0466
Leishmania major	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0023	0.0306	0.0266
Trichomonas vaginalis	hypothetical protein	0.0192	0.4648	0.4479
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0012	0.0005
Toxoplasma gondii	beta-hydroxyacyl-acyl carrier protein dehydratase (FABZ)	0.0233	0.5725	1
Echinococcus multilocularis	ATP dependent DNA helicase PIF1	0.0399	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0012	0.0012	0.0005
Trypanosoma cruzi	beta-ketoacyl-ACP reductase	0.0013	0.0041	0.0029
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0306	1
Plasmodium vivax	3-oxoacyl-[acyl-carrier-protein] reductase, putative	0.0013	0.0041	0.0071
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0012	0.0005
Loa Loa (eye worm)	retinol dehydrogenase 12	0.0013	0.0041	0.0984
Leishmania major	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	0.0399	1	1
Entamoeba histolytica	DNA repair and recombination protein, putative	0.0399	1	1
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0013	0.0041	0.098

Activities

Activity type	Activity value	Assay description	Source	Reference
clogP	= 0.11	Calculated partition coefficient (clogP)	ChEMBL.	No reference
ED50 (functional)	= 0.62 mg kg-1	Antibacterial activity against E. coli (311) infection in mice after single subcutaneous dose, activity expressed as ED50	ChEMBL.	No reference
ED50 (functional)	= 0.62 mg kg-1	Antibacterial activity against E. coli (311) infection in mice after single subcutaneous dose, activity expressed as ED50	ChEMBL.	No reference
ED50 (functional)	= 4.5 mg kg-1	Antibacterial activity against E. coli (311) infection in mice after single oral dose, activity expressed as ED50	ChEMBL.	No reference
ED50 (functional)	= 4.5 mg kg-1	Antibacterial activity against E. coli (311) infection in mice after single oral dose, activity expressed as ED50	ChEMBL.	No reference

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: CHEMBL297921

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 76310