TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 377.397 | Formula: C20H19N5O3
H donors: 3 H acceptors: 3 LogP: 2.1 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccccc1C(=O)NCC(=O)N/N=C/c1c[nH]nc1c1ccccc1
InChi: 1S/C20H19N5O3/c1-28-17-10-6-5-9-16(17)20(27)21-13-18(26)24-22-11-15-12-23-25-19(15)14-7-3-2-4-8-14/h2-12H,13H2,1H3,(H,21,27)(H,23,25)(H,24,26)/b22-11+
InChiKey: PBRDIQSLTADXIC-SSDVNMTOSA-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
Homo sapiens	lamin A/C	Starlite/ChEMBL	No references
Homo sapiens	ataxin 2	Starlite/ChEMBL	No references
Homo sapiens	lysine (K)-specific methyltransferase 2A	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Brugia malayi	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 multilocularis	musashi	Get druggable targets OG5_128723	All targets in OG5_128723
Onchocerca volvulus		Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma mansoni	lamin	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus multilocularis	lamin	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)	intermediate filament tail domain-containing 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
Brugia malayi	Intermediate filament tail domain containing 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
Schistosoma mansoni	mixed-lineage leukemia protein mll	Get druggable targets OG5_130642	All targets in OG5_130642
Echinococcus granulosus	intermediate filament 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	Get druggable targets OG5_128723	All targets in OG5_128723
Toxoplasma gondii	histone lysine methyltransferase SET1	Get druggable targets OG5_130642	All targets in OG5_130642
Schistosoma japonicum	ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative	Get druggable targets OG5_130642	All targets in OG5_130642
Loa Loa (eye worm)	intermediate filament protein	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
Echinococcus granulosus	cytoplasmic intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Neospora caninum	Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a	Get druggable targets OG5_130642	All targets in OG5_130642
Loa Loa (eye worm)	hypothetical protein	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
Onchocerca volvulus		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 multilocularis	lamin dm0	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	expressed 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
Leishmania major	hypothetical protein, conserved	0.003	0.3713	0.5
Loa Loa (eye worm)	hypothetical protein	0.0032	0.3936	0.8868
Schistosoma mansoni	cpg binding protein	0.0037	0.4619	0.4619
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0017	0.1818	0.2804
Loa Loa (eye worm)	hypothetical protein	0.0033	0.4023	0.9117
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.3713	0.5
Echinococcus multilocularis	lamin	0.0033	0.4023	0.8541
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0014	0.1265	0.1796
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0011	0.0839	0.0754
Trypanosoma brucei	PAB1-binding protein , putative	0.003	0.3713	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.042	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.042	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.042	0.5
Echinococcus granulosus	lamin	0.0033	0.4023	0.8541
Echinococcus granulosus	intermediate filament protein	0.0033	0.4023	0.8541
Schistosoma mansoni	lamin	0.0033	0.4023	0.4023
Loa Loa (eye worm)	hypothetical protein	0.0015	0.1479	0.1833
Schistosoma mansoni	cpg binding protein	0.0037	0.4619	0.4619
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0035	0.4331	1
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0016	0.1566	0.2532
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.042	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.042	0.5
Brugia malayi	Intermediate filament tail domain containing protein	0.0033	0.4023	0.9122
Schistosoma mansoni	cpg binding protein	0.0035	0.4331	0.4331
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.3713	0.5
Echinococcus multilocularis	musashi	0.0033	0.4023	0.8541
Schistosoma mansoni	intermediate filament proteins	0.0033	0.4023	0.4023
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.042	0.5
Brugia malayi	hypothetical protein	0.003	0.3713	0.8239
Brugia malayi	CXXC zinc finger family protein	0.0035	0.4331	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.042	0.5
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.042	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.042	0.5
Echinococcus granulosus	lamin dm0	0.0033	0.4023	0.8541
Echinococcus multilocularis	cpg binding protein	0.0037	0.4619	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.042	0.5
Echinococcus multilocularis	lamin dm0	0.0033	0.4023	0.8541
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0009	0.0531	0.0531
Plasmodium vivax	ataxin-2 like protein, putative	0.003	0.3713	0.5
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0033	0.4023	0.9117
Brugia malayi	intermediate filament protein	0.0033	0.4023	0.9122
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.3713	0.5
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0016	0.1566	0.2532
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.042	0.5
Brugia malayi	cytoplasmic intermediate filament protein	0.0017	0.1818	0.2845
Trichomonas vaginalis	helicase, putative	0.0008	0.042	0.5
Loa Loa (eye worm)	hypothetical protein	0.0015	0.1479	0.1833
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.042	0.5
Schistosoma mansoni	lamin	0.0033	0.4023	0.4023
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.042	0.5
Loa Loa (eye worm)	hypothetical protein	0.0016	0.1566	0.2082
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0066	0.8854	1
Schistosoma mansoni	hypothetical protein	0.0014	0.1265	0.1265
Loa Loa (eye worm)	hypothetical protein	0.003	0.3713	0.8229
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.042	0.5
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0014	0.1265	0.1796
Loa Loa (eye worm)	intermediate filament protein	0.0033	0.4023	0.9117
Echinococcus granulosus	cpg binding protein	0.0037	0.4619	1
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0011	0.0839	0.0754
Brugia malayi	hypothetical protein	0.002	0.214	0.376
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.042	0.5
Onchocerca volvulus		0.0035	0.4331	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.3713	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.042	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.042	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 3.1623 um	PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]	ChEMBL.	No reference
Potency (functional)	3.6964 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)	= 8.9125 um	PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	14.1254 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	20.5878 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference
Potency (functional)	22.3872 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	22.3872 uM	PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	25.929 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	= 28.1838 um	PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]	ChEMBL.	No reference
Potency (binding)	= 35.4813 um	PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]	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: CHEMBL3198751

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 1878118