TDR Targets

Basic information

Technical information

TDR Targets ID: 1429579
Name: 3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propan oic acid
MW: 220.182 | Formula: C10H8N2O4
H donors: 1 H acceptors: 5 LogP: -0.67 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)CCN1C(=O)c2c(C1=O)cncc2
InChi: 1S/C10H8N2O4/c13-8(14)2-4-12-9(15)6-1-3-11-5-7(6)10(12)16/h1,3,5H,2,4H2,(H,13,14)
InChiKey: RTBDUTALJIAXHT-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

3-(1,3-dioxo-2-pyrrolo[3,4-c]pyridinyl)propanoic acid
3-(1,3-diketopyrrolo[3,4-c]pyridin-2-yl)propionic acid
A3096/0131046
TimTec1_006212
Propionic acid, 3-(1,3-dioxo-1,3-dihydro-pyrrolo[3,4-c]pyridin-2-yl)-
3-(1,3-dioxo-1,3-dihydro-2H-pyrrolo[3,4-c]pyridin-2-yl)propanoic acid
MLS000045657
SMR000027614

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Influenza A virus	Nonstructural protein 1	Starlite/ChEMBL	No references
Homo sapiens	neuropeptide S receptor 1	Starlite/ChEMBL	No references
Homo sapiens	muscleblind-like splicing regulator 1	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	neuropeptide receptor A26	Get druggable targets OG5_136011	All targets in OG5_136011
Echinococcus multilocularis	neuropeptide s receptor	Get druggable targets OG5_136011	All targets in OG5_136011
Echinococcus multilocularis	muscleblind protein 1	Get druggable targets OG5_132352	All targets in OG5_132352
Schistosoma japonicum	IPR000276,Rhodopsin-like GPCR superfamily,domain-containing	Get druggable targets OG5_136011	All targets in OG5_136011
Echinococcus multilocularis	neuropeptide receptor A26	Get druggable targets OG5_136011	All targets in OG5_136011
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132352	All targets in OG5_132352
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132352	All targets in OG5_132352
Echinococcus multilocularis	muscleblind protein	Get druggable targets OG5_132352	All targets in OG5_132352
Brugia malayi	Muscleblind-like protein	Get druggable targets OG5_132352	All targets in OG5_132352
Echinococcus granulosus	muscleblind protein	Get druggable targets OG5_132352	All targets in OG5_132352
Echinococcus granulosus	neuropeptide s receptor	Get druggable targets OG5_136011	All targets in OG5_136011

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Mycobacterium tuberculosis	Hypothetical protein	Nonstructural protein 1	230 aa	202 aa	23.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	bromodomain-containing protein, putative	0.1798	0.4061	0.4061
Leishmania major	hypothetical protein, conserved	0.0268	0	0.5
Brugia malayi	hypothetical protein	0.153	0.3349	0.3349
Trichomonas vaginalis	conserved hypothetical protein	0.2238	0.5227	0.5227
Trichomonas vaginalis	bromodomain-containing protein, putative	0.1798	0.4061	0.4061
Trypanosoma cruzi	Bromodomain, putative	0.0268	0	0.5
Echinococcus granulosus	neuropeptide s receptor	0.0558	0.077	0.077
Entamoeba histolytica	bromodomain-containing protein	0.1798	0.4061	1
Loa Loa (eye worm)	hypothetical protein	0.4036	1	1
Plasmodium vivax	SET domain containing protein	0.0268	0	0.5
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0268	0	0.5
Trichomonas vaginalis	bromodomain-containing protein, putative	0.1798	0.4061	0.4061
Trichomonas vaginalis	bromodomain-containing protein, putative	0.1798	0.4061	0.4061
Trichomonas vaginalis	bromodomain-containing protein, putative	0.1798	0.4061	0.4061
Leishmania major	hypothetical protein, conserved,predicted bromodomain protein	0.0268	0	0.5
Trypanosoma brucei	AAA ATPase, putative	0.0268	0	0.5
Trypanosoma cruzi	Bromodomain, putative	0.0268	0	0.5
Trypanosoma cruzi	Bromodomain factor 1	0.0268	0	0.5
Entamoeba histolytica	bromodomain-containing protein	0.1798	0.4061	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0268	0	0.5
Trypanosoma brucei	Bromodomain, putative	0.0268	0	0.5
Echinococcus multilocularis	neuropeptide receptor A26	0.0558	0.077	0.077
Trypanosoma cruzi	bromodomain-containing protein 3	0.0268	0	0.5
Trichomonas vaginalis	bromodomain-containing protein, putative	0.1798	0.4061	0.4061
Trichomonas vaginalis	bromodomain-containing protein, putative	0.1798	0.4061	0.4061
Loa Loa (eye worm)	bromodomain containing protein	0.1798	0.4061	0.4061
Trypanosoma brucei	bromodomain factor 2 protein, putative	0.0268	0	0.5
Plasmodium vivax	bromodomain protein, putative	0.0268	0	0.5
Plasmodium falciparum	bromodomain protein, putative	0.0268	0	0.5
Trichomonas vaginalis	bromodomain containing protein, putative	0.1798	0.4061	0.4061
Plasmodium vivax	bromodomain protein, putative	0.0268	0	0.5
Toxoplasma gondii	bromodomain-containing protein	0.1798	0.4061	1
Trichomonas vaginalis	bromodomain-containing protein, putative	0.4036	1	1
Trypanosoma brucei	Bromodomain, putative	0.0268	0	0.5
Trichomonas vaginalis	bromodomain-containing protein, putative	0.1798	0.4061	0.4061
Leishmania major	DNA-binding protein, putative,predicted bromodomain protein	0.0268	0	0.5
Trichomonas vaginalis	bromodomain-containing protein, putative	0.1798	0.4061	0.4061
Brugia malayi	Bromodomain containing protein	0.4036	1	1
Trypanosoma cruzi	Bromodomain, putative	0.0268	0	0.5
Leishmania major	hypothetical protein, conserved	0.0268	0	0.5
Echinococcus granulosus	bromodomain containing 2	0.4036	1	1
Plasmodium vivax	hypothetical protein, conserved	0.0268	0	0.5
Trichomonas vaginalis	bromodomain-containing protein, putative	0.1798	0.4061	0.4061
Echinococcus multilocularis	bromodomain containing 2	0.4036	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.1798	0.4061	0.4061
Plasmodium falciparum	bromodomain protein 1	0.0268	0	0.5
Trichomonas vaginalis	bromodomain-containing protein, putative	0.1798	0.4061	0.4061
Trichomonas vaginalis	bromodomain containing protein, putative	0.2506	0.5939	0.5939
Giardia lamblia	Kinase, putative	0.1798	0.4061	1
Trichomonas vaginalis	bromodomain-containing protein, putative	0.2506	0.5939	0.5939
Trypanosoma cruzi	Bromodomain, putative	0.0268	0	0.5
Trypanosoma cruzi	bromodomain factor 2 protein	0.0268	0	0.5
Trichomonas vaginalis	bromodomain-containing protein, putative	0.4036	1	1
Trichomonas vaginalis	bromodomain-containing protein, putative	0.1798	0.4061	0.4061
Echinococcus granulosus	neuropeptide receptor A26	0.0558	0.077	0.077
Plasmodium vivax	bromodomain protein, putative	0.0268	0	0.5
Trypanosoma cruzi	Bromodomain, putative	0.0268	0	0.5
Trypanosoma brucei	Bromodomain factor 1	0.0268	0	0.5
Trichomonas vaginalis	bromodomain-containing protein, putative	0.1798	0.4061	0.4061
Trichomonas vaginalis	bromodomain-containing protein, putative	0.1798	0.4061	0.4061
Trichomonas vaginalis	bromodomain-containing protein, putative	0.1798	0.4061	0.4061
Entamoeba histolytica	bromodomain-containing protein	0.1798	0.4061	1
Echinococcus multilocularis	neuropeptide s receptor	0.0558	0.077	0.077
Onchocerca volvulus		0.1798	0.4061	1
Trichomonas vaginalis	bromodomain-containing protein, putative	0.2506	0.5939	0.5939
Trichomonas vaginalis	bromodomain-containing protein, putative	0.1798	0.4061	0.4061
Plasmodium falciparum	bromodomain protein 2, putative	0.0268	0	0.5
Trichomonas vaginalis	bromodomain-containing protein 4, brd4, putative	0.1798	0.4061	0.4061
Trichomonas vaginalis	bromodomain-containing protein, putative	0.1798	0.4061	0.4061
Trichomonas vaginalis	bromodomain-containing protein, putative	0.2506	0.5939	0.5939
Echinococcus multilocularis	Bromodomain containing protein	0.1798	0.4061	0.4061
Plasmodium vivax	conserved Plasmodium protein, unknown function	0.0268	0	0.5
Trypanosoma brucei	Bromodomain, putative	0.0268	0	0.5
Trichomonas vaginalis	histone acetyltransferase gcn5, putative	0.1798	0.4061	0.4061
Schistosoma mansoni	bromodomain-containing protein 3 brd3	0.4036	1	1
Trichomonas vaginalis	bromodomain-containing protein, putative	0.1798	0.4061	0.4061
Trichomonas vaginalis	bromodomain-containing protein, putative	0.1798	0.4061	0.4061
Trichomonas vaginalis	conserved hypothetical protein	0.2506	0.5939	0.5939

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 0.5012 um	PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 5.0119 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	16.5113 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (binding)	17.7828 uM	PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1580599

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 1429579