TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 375.377 | Formula: C21H17N3O4
H donors: 1 H acceptors: 3 LogP: 2.69 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: O=C(C1(C)Oc2c(C1)c(ccn2)c1ccc2c(c1)OCO2)Nc1cccnc1
InChi: 1S/C21H17N3O4/c1-21(20(25)24-14-3-2-7-22-11-14)10-16-15(6-8-23-19(16)28-21)13-4-5-17-18(9-13)27-12-26-17/h2-9,11H,10,12H2,1H3,(H,24,25)
InChiKey: KQXNQCRNSLZYBL-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3G	Starlite/ChEMBL	No references
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	jumonji domain containing protein	0.0066	0.2947	0.8257
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.357	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0066	0.2947	0.2947
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.0069	0.3088	0.8652
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0019	0.0086	1
Brugia malayi	jmjC domain containing protein	0.0066	0.2947	0.2947
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0066	0.2947	0.8257
Loa Loa (eye worm)	hypothetical protein	0.0182	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.357	1
Brugia malayi	Isocitrate dehydrogenase	0.0019	0.0086	0.0086
Loa Loa (eye worm)	hypothetical protein	0.0069	0.3088	0.3088
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0019	0.0086	1
Echinococcus multilocularis	lysine specific demethylase 5A	0.0066	0.2947	0.8257
Echinococcus granulosus	tar DNA binding protein	0.0076	0.357	1
Brugia malayi	isocitrate dehydrogenase	0.0019	0.0086	0.0086
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.357	0.357
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0019	0.0086	1
Loa Loa (eye worm)	hypothetical protein	0.0069	0.3088	0.3088
Toxoplasma gondii	isocitrate dehydrogenase	0.0019	0.0086	1
Brugia malayi	RNA binding protein	0.0076	0.357	0.357
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0019	0.0086	1
Echinococcus granulosus	lysine specific demethylase 5A	0.0066	0.2947	0.8257
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.0069	0.3088	0.8652
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0066	0.2947	0.8257
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0019	0.0086	0.024
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0019	0.0086	0.0086
Brugia malayi	SWIRM domain containing protein	0.0074	0.344	0.344
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0019	0.0086	1
Brugia malayi	MH2 domain containing protein	0.0144	0.7676	0.7676
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0066	0.2947	0.8257
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0019	0.0086	1
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.357	0.357
Echinococcus multilocularis	isocitrate dehydrogenase	0.0019	0.0086	0.024
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0019	0.0086	0.024
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0019	0.0086	0.024
Loa Loa (eye worm)	hypothetical protein	0.0074	0.344	0.344
Brugia malayi	TAR-binding protein	0.0076	0.357	0.357
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0019	0.0086	0.024
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.357	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0066	0.2947	0.8257
Loa Loa (eye worm)	RNA binding protein	0.0076	0.357	0.357
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.357	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0019	0.0086	0.024
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0019	0.0086	0.024
Brugia malayi	amine oxidase, flavin-containing family protein	0.002	0.0125	0.0125
Toxoplasma gondii	isocitrate dehydrogenase	0.0019	0.0086	1
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0019	0.0086	0.5
Loa Loa (eye worm)	hypothetical protein	0.002	0.0125	0.0125
Brugia malayi	jmjC domain containing protein	0.0066	0.2947	0.2947
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0019	0.0086	1
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0069	0.3088	0.8652
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.7676	0.7676
Brugia malayi	RNA recognition motif domain containing protein	0.0076	0.357	0.357
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.7676	0.7676
Echinococcus multilocularis	tar DNA binding protein	0.0076	0.357	1
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.357	1
Onchocerca volvulus		0.0182	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	3.1623 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	19.9526 uM	PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory)	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: CHEMBL1886398

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 1540909