TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 316.357 | Formula: C19H16N4O
H donors: 1 H acceptors: 3 LogP: 2.05 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: OC1=C2C(=Nc3n(C2c2ccncc2)c2ccccc2n3)CCC1
InChi: 1S/C19H16N4O/c24-16-7-3-5-14-17(16)18(12-8-10-20-11-9-12)23-15-6-2-1-4-13(15)21-19(23)22-14/h1-2,4,6,8-11,18,24H,3,5,7H2
InChiKey: GMQVAEPBORNVRN-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	ataxin 2	Starlite/ChEMBL	No references
Homo sapiens	lysine (K)-specific demethylase 4E	Starlite/ChEMBL	No references
Homo sapiens	lamin A/C	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma japonicum	expressed protein	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus granulosus	intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma japonicum	Intermediate filament protein ifa-1, putative	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma japonicum	Lamin-C, putative	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma mansoni	lamin	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus granulosus	lamin	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus multilocularis	musashi	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma mansoni	lamin	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma mansoni	intermediate filament proteins	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma japonicum	expressed protein	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Onchocerca volvulus		Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus multilocularis	lamin dm0	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus multilocularis	lamin	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Onchocerca volvulus		Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma japonicum	ko:K07611 lamin, putative	Get druggable targets OG5_128723	All targets in OG5_128723
Brugia malayi	Intermediate filament tail domain containing protein	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus multilocularis	cytoplasmic intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus granulosus	lamin dm0	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus granulosus	cytoplasmic intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723

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)	jmjC domain-containing protein	0.0019	0.0057	0.0057
Schistosoma mansoni	jumonji domain containing protein	0.0071	0.0831	0.0779
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0057	0.0057
Echinococcus granulosus	Jumonji AT rich interactive domain 1B	0.0019	0.0057	0.0056
Brugia malayi	jmjC domain containing protein	0.0019	0.0057	0.0022
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.0228	1
Schistosoma mansoni	serine/threonine protein kinase	0.0591	0.8554	0.8545
Echinococcus granulosus	lysine specific demethylase 6a	0.0019	0.0057	0.0056
Loa Loa (eye worm)	CAMK/CAMKL/CHK1 protein kinase	0.0688	1	1
Brugia malayi	hypothetical protein	0.003	0.0228	0.0194
Plasmodium vivax	ataxin-2 like protein, putative	0.003	0.0228	1
Echinococcus multilocularis	JmjC domain containing protein 4	0.0019	0.0057	0.0056
Brugia malayi	jmjC domain containing protein	0.0019	0.0057	0.0022
Echinococcus granulosus	lamin	0.0033	0.0259	0.0293
Echinococcus granulosus	intermediate filament protein	0.0033	0.0259	0.0293
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.0228	1
Echinococcus granulosus	lamin dm0	0.0033	0.0259	0.0293
Loa Loa (eye worm)	jmjC domain-containing protein	0.0019	0.0057	0.0057
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0071	0.0831	0.0779
Onchocerca volvulus		0.0033	0.0259	0.5
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0017	0.0035	0.0035
Brugia malayi	hypothetical protein	0.002	0.0067	0.0033
Leishmania major	hypothetical protein, conserved	0.003	0.0228	1
Brugia malayi	jmjC domain containing protein	0.0071	0.0831	0.0799
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.0228	1
Brugia malayi	jmjC domain containing protein	0.0019	0.0057	0.0022
Brugia malayi	intermediate filament protein	0.0033	0.0259	0.0226
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0071	0.0831	0.0779
Schistosoma mansoni	lamin	0.0033	0.0259	0.0204
Echinococcus granulosus	phd:f box containing protein	0.0019	0.0057	0.0056
Echinococcus multilocularis	lamin	0.0033	0.0259	0.0293
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0009	0.0009
Echinococcus multilocularis	lysine specific demethylase 5A	0.0071	0.0831	0.0962
Loa Loa (eye worm)	intermediate filament protein	0.0033	0.0259	0.0259
Echinococcus multilocularis	phd:f box containing protein	0.0019	0.0057	0.0056
Echinococcus granulosus	lysine specific demethylase 5A	0.0071	0.0831	0.0962
Echinococcus granulosus	calcium:calmodulin dependent protein kinase I	0.059	0.855	0.9996
Loa Loa (eye worm)	jmjC domain-containing protein	0.0071	0.0831	0.0831
Onchocerca volvulus		0.0033	0.0259	0.5
Echinococcus multilocularis	calcium:calmodulin dependent protein kinase I	0.059	0.855	0.9996
Brugia malayi	jmjC domain containing protein	0.0019	0.0057	0.0022
Schistosoma mansoni	serine/threonine protein kinase	0.0688	1	1
Echinococcus granulosus	serine:threonine protein kinase Chk2	0.0591	0.8554	1
Echinococcus granulosus	JmjC domain containing protein 4	0.0019	0.0057	0.0056
Echinococcus granulosus	jumonji domain containing 1A	0.0019	0.0057	0.0056
Brugia malayi	Intermediate filament tail domain containing protein	0.0033	0.0259	0.0226
Entamoeba histolytica	protein kinase, putative	0.0591	0.8554	0.5
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0033	0.0259	0.0259
Schistosoma mansoni	lamin	0.0033	0.0259	0.0204
Trypanosoma brucei	PAB1-binding protein , putative	0.003	0.0228	1
Entamoeba histolytica	protein kinase, putative	0.0591	0.8554	0.5
Toxoplasma gondii	LsmAD domain-containing protein	0.003	0.0228	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.025	0.025
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.0228	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0057	0.0057
Echinococcus multilocularis	musashi	0.0033	0.0259	0.0293
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0071	0.0831	0.0962
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0071	0.0831	0.0962
Echinococcus multilocularis	lamin dm0	0.0033	0.0259	0.0293
Loa Loa (eye worm)	hypothetical protein	0.003	0.0228	0.0228
Echinococcus multilocularis	jumonji domain containing 1A	0.0019	0.0057	0.0056
Schistosoma mansoni	intermediate filament proteins	0.0033	0.0259	0.0204
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0057	0.0057
Loa Loa (eye worm)	jmjC domain-containing protein	0.0019	0.0057	0.0057
Brugia malayi	jmjC domain containing protein	0.0071	0.0831	0.0799
Echinococcus multilocularis	Jumonji, AT rich interactive domain 1B	0.0019	0.0057	0.0056
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0259	0.0259
Echinococcus multilocularis	serine:threonine protein kinase Chk2	0.0591	0.8554	1
Echinococcus multilocularis	lysine specific demethylase 6a	0.0019	0.0057	0.0056

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 0.2818 um	PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 8.9125 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	9.4662 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	11.6891 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	= 25.1189 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]	ChEMBL.	No reference
Potency (functional)	25.1189 uM	PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	26.6795 uM	PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	31.6228 uM	PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771]	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]	ChEMBL.	No reference
Potency (functional)	56.2341 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	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: CHEMBL1340219

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 1255553