TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 146.141 | Formula: C6H10O4
H donors: 2 H acceptors: 4 LogP: -1.24 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: OC[C@@H](C(=O)C(=O)CC)O
InChi: 1S/C6H10O4/c1-2-4(8)6(10)5(9)3-7/h5,7,9H,2-3H2,1H3/t5-/m0/s1
InChiKey: XGKRNEMNIWHDPL-YFKPBYRVSA-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
Vibrio harveyi	Autoinducer 2-binding periplasmic protein luxP	Starlite/ChEMBL	References

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
Echinococcus granulosus	lysine specific demethylase 5A	0.0034	0.0314	0.2982
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0012	0.0041	0.0369
Brugia malayi	glutaminase DH11.1	0.0264	0.3212	1
Echinococcus granulosus	PHD finger protein rhinoceros	0.0028	0.0239	0.2267
Wolbachia endosymbiont of Brugia malayi	NAD-dependent DNA ligase, Lig	0.001	0.0007	0.5
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0002	0.0007
Trypanosoma cruzi	FHA domain containing protein, putative	0.001	0.0007	0.5
Echinococcus multilocularis	lysine specific demethylase 5A	0.0034	0.0314	0.0312
Schistosoma mansoni	nephrin	0.0012	0.0032	0.0101
Trichomonas vaginalis	chromosome transmission fidelity factor, putative	0.001	0.0007	0.0000010819
Brugia malayi	hypothetical protein	0.0009	0.0002	0.0007
Trypanosoma cruzi	hypothetical protein, conserved	0.001	0.0007	0.5
Echinococcus granulosus	replication factor c subunit 1	0.001	0.0007	0.0044
Echinococcus multilocularis	roundabout 2	0.0015	0.0071	0.0069
Brugia malayi	DKFZp564C0469 protein	0.001	0.0007	0.0021
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0092	0.1047	0.1045
Echinococcus granulosus	roundabout 2	0.0015	0.0071	0.0658
Chlamydia trachomatis	DNA ligase	0.001	0.0007	0.5
Brugia malayi	ATP dependent DNA ligase C terminal region family protein	0.001	0.0007	0.0021
Echinococcus multilocularis	nibrin	0.001	0.0007	0.0005
Brugia malayi	PHD-finger family protein	0.0028	0.0239	0.0744
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0092	0.1047	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.0007	0.0021
Onchocerca volvulus	Alhambra homolog	0.0028	0.0239	0.1389
Toxoplasma gondii	PHD-finger domain-containing protein	0.0028	0.0239	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0034	0.0314	0.0976
Toxoplasma gondii	PHD-finger domain-containing protein	0.0028	0.0239	1
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0002	0.0007
Loa Loa (eye worm)	hypothetical protein	0.001	0.0007	0.0021
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0152	0.1805	0.5618
Schistosoma mansoni	jumonji domain containing protein	0.0073	0.0808	0.2514
Schistosoma mansoni	vesicular amine transporter	0.0009	0.0002	0.0007
Loa Loa (eye worm)	glutaminase 2	0.0264	0.3212	1
Mycobacterium ulcerans	glutaminase	0.0264	0.3212	1
Treponema pallidum	methylgalactoside ABC transporter, periplasmic galactose-binding protein (mglB-1)	0.0322	0.3945	1
Brugia malayi	Fibronectin type III domain containing protein	0.0009	0.0002	0.0007
Loa Loa (eye worm)	glutaminase	0.0264	0.3212	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.0007	0.0021
Treponema pallidum	methylgalactoside ABC transporter, periplasmic galactose-binding protein (mglB-2)	0.0322	0.3945	1
Entamoeba histolytica	Activator 1 140 kDa subunit, putative	0.001	0.0007	1
Brugia malayi	hypothetical protein	0.001	0.0007	0.0021
Echinococcus granulosus	jumonji domain containing protein	0.0039	0.0378	0.3598
Trichomonas vaginalis	glutaminase, putative	0.0264	0.3212	1
Mycobacterium leprae	Possible D-ribose-binding protein	0.0322	0.3945	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0118	0.1373	0.4275
Loa Loa (eye worm)	hypothetical protein	0.001	0.0007	0.0021
Schistosoma mansoni	hypothetical protein	0.0028	0.0239	0.0744
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0493	0.1533
Schistosoma mansoni	topbp1	0.001	0.0007	0.0021
Echinococcus granulosus	nibrin	0.001	0.0007	0.0044
Loa Loa (eye worm)	hypothetical protein	0.001	0.0007	0.0021
Plasmodium vivax	hypothetical protein, conserved	0.0028	0.0239	1
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0002	0.0007
Schistosoma mansoni	cell adhesion molecule	0.0012	0.0041	0.0127
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0071	0.0221
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0002	0.0007
Loa Loa (eye worm)	hypothetical protein	0.001	0.0007	0.0021
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0028	0.0239	0.0237
Echinococcus granulosus	neuroglian	0.0012	0.0032	0.0289
Brugia malayi	MH2 domain containing protein	0.0118	0.1373	0.4275
Trichomonas vaginalis	replication factor C large subunit, putative	0.001	0.0007	0.0000010819
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0239	0.0744
Loa Loa (eye worm)	PHD-finger family protein	0.0028	0.0239	0.0744
Schistosoma mansoni	glutaminase	0.0264	0.3212	1
Trypanosoma brucei	BRCA1 C Terminus (BRCT) domain containing protein, putative	0.001	0.0007	1
Giardia lamblia	PHD finger protein 15	0.0028	0.0239	1
Toxoplasma gondii	ATPase, AAA family protein	0.001	0.0007	0.0285
Loa Loa (eye worm)	MH2 domain-containing protein	0.0118	0.1373	0.4275
Echinococcus multilocularis	jumonji domain containing protein	0.0039	0.0378	0.0376
Echinococcus multilocularis	replication factor c subunit 1	0.001	0.0007	0.0005
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0009	0.0002	0.0007
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0152	0.1805	0.5618
Schistosoma mansoni	chromosome transmission fidelity factor	0.001	0.0007	0.0021
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0034	0.0314	0.0976
Plasmodium falciparum	phd finger protein, putative	0.0028	0.0239	1
Brugia malayi	jmjC domain containing protein	0.0092	0.1047	0.3258
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0041	0.0127
Echinococcus multilocularis	neuroglian	0.0012	0.0032	0.003
Echinococcus multilocularis	peregrin	0.0028	0.0239	0.0237
Onchocerca volvulus		0.0139	0.1637	0.9755
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0028	0.0239	0.0744
Echinococcus granulosus	twitchin	0.0012	0.0032	0.0289
Trichomonas vaginalis	chromosome transmission fidelity factor, putative	0.001	0.0007	0.0000010819
Trypanosoma cruzi	BRCA1 C Terminus (BRCT) domain containing protein, putative	0.001	0.0007	0.5
Brugia malayi	Pax transcription activation domain interacting protein	0.001	0.0007	0.0021
Toxoplasma gondii	poly(ADP-ribose) polymerase catalytic domain-containing protein	0.001	0.0007	0.0284
Plasmodium falciparum	replication factor C subunit 1, putative	0.001	0.0007	0.0285
Brugia malayi	topoisomerase	0.001	0.0007	0.0021
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.0009	0.0002	0.0007
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0002	0.0007
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0002	0.0007
Brugia malayi	hypothetical protein	0.001	0.0007	0.0021
Brugia malayi	Bromodomain containing protein	0.0028	0.0239	0.0744
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.0009	0.0002	0.0007
Echinococcus granulosus	peregrin	0.0028	0.0239	0.2267
Schistosoma mansoni	DNA ligase IV	0.001	0.0007	0.0021
Onchocerca volvulus	Tyrosine kinase homolog	0.0142	0.1678	1
Trypanosoma cruzi	hypothetical protein, conserved	0.001	0.0007	0.5
Loa Loa (eye worm)	jmjC domain-containing protein	0.0058	0.0617	0.192
Schistosoma mansoni	topbp1	0.001	0.0007	0.0021
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0071	0.0221
Brugia malayi	jmjC domain containing protein	0.0034	0.0314	0.0976
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0034	0.0314	0.0976
Plasmodium vivax	replication factor C subunit 1, putative	0.001	0.0007	0.0285

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)		Agonist activity at Vibrio harveyi MM30 LuxP assessed as inhibition of autoinducer-2-induced quorum sensing	ChEMBL.	19394822
EC50 (functional)	= 0.58 uM	Agonist activity at Vibrio harveyi BB170 LuxP assessed as inhibition of autoinducer-2-induced quorum sensing after 5 hrs by luminescence assay	ChEMBL.	19394822

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: CHEMBL560745

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1055916