TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 531.561 | Formula: C31H25N5O4
H donors: 0 H acceptors: 5 LogP: 3.93 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccc(c(c1)OCc1nnn(c1)Cc1ccc(cc1)C#N)C(=O)c1ccc(=O)n(c1)c1ccccc1C
InChi: 1S/C31H25N5O4/c1-21-5-3-4-6-28(21)36-18-24(11-14-30(36)37)31(38)27-13-12-26(39-2)15-29(27)40-20-25-19-35(34-33-25)17-23-9-7-22(16-32)8-10-23/h3-15,18-19H,17,20H2,1-2H3
InChiKey: WDHGNTSDXMUBQD-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

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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 multilocularis	dnaJ subfamily B	0.0407	0.4895	0.4888
Schistosoma mansoni	zinc finger protein	0.0005	0.0014	0.0012
Loa Loa (eye worm)	acetyltransferase	0.014	0.1652	0.164
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0006	0.0031	0.0685
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0058	0.0651	0.8332
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0052	0.0583	0.057
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0031	0.0685
Loa Loa (eye worm)	hypothetical protein	0.0122	0.1433	0.1421
Schistosoma mansoni	cpg binding protein	0.003	0.0319	0.0317
Schistosoma mansoni	serine/threonine protein kinase	0.0828	1	1
Echinococcus granulosus	serine:threonine protein kinase TAO1	0.0828	1	1
Brugia malayi	hypothetical protein	0.0441	0.5304	0.5298
Loa Loa (eye worm)	STE/STE20/TAO protein kinase	0.0828	1	1
Trichomonas vaginalis	helicase, putative	0.0006	0.0031	0.0685
Onchocerca volvulus	Huntingtin homolog	0.0122	0.1433	0.2264
Loa Loa (eye worm)	hypothetical protein	0.0441	0.5304	0.5298
Echinococcus multilocularis	serine:threonine protein kinase TAO1	0.0828	1	1
Schistosoma mansoni	cpg binding protein	0.003	0.0319	0.0317
Brugia malayi	Serine/threonine-protein kinase SULU	0.0828	1	1
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0007	0.0039	0.0025
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0016	0.0152	0.0138
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0016	0.0152	0.0138
Schistosoma mansoni	aldehyde dehydrogenase	0.0061	0.0691	0.0689
Brugia malayi	hypothetical protein	0.0122	0.1433	0.1421
Echinococcus multilocularis	geminin	0.0169	0.2	0.1989
Loa Loa (eye worm)	hypothetical protein	0.0441	0.5304	0.5298
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0061	0.0691	0.0679
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.006	0.0046
Schistosoma mansoni	bromodomain containing protein	0.0005	0.0014	0.0012
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0061	0.0691	0.5
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0383	0.037
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0031	0.0685
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0031	0.0685
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0007	0.0039	0.0025
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0061	0.0691	0.5
Echinococcus multilocularis	cpg binding protein	0.003	0.0319	0.0306
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.014	0.1652	0.164
Plasmodium falciparum	histone acetyltransferase GCN5	0.0038	0.041	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0031	0.0685
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.006	0.0046
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0041	0.0452	1
Schistosoma mansoni	hypothetical protein	0.0016	0.0152	0.015
Brugia malayi	acetyltransferase, GNAT family protein	0.014	0.1652	0.164
Schistosoma mansoni	cpg binding protein	0.0029	0.0299	0.0297
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0583	0.057
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0006	0.0031	0.0685
Schistosoma mansoni	hypothetical protein	0.0016	0.0152	0.015
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.0152	0.0138
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0041	0.0452	1
Brugia malayi	F/Y-rich N-terminus family protein	0.0009	0.0058	0.0045
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0031	0.0685
Schistosoma mansoni	hypothetical protein	0.0016	0.0152	0.015
Schistosoma mansoni	lozenge	0.0055	0.0624	0.0622
Schistosoma mansoni	hypothetical protein	0.0169	0.2	0.1998
Echinococcus multilocularis	Protein lozenge	0.0055	0.0624	0.0611
Schistosoma mansoni	hypothetical protein	0.0036	0.0383	0.0381
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0031	0.0685
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0052	0.0583	0.057
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0031	0.0685
Schistosoma mansoni	hypothetical protein	0.0016	0.0152	0.015
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0016	0.0152	0.0138
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0152	0.0138
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0031	0.0685
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.0152	0.0138
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0136	0.1604	0.1592
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0007	0.0039	0.0025
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0031	0.0685
Schistosoma mansoni	aldehyde dehydrogenase	0.0061	0.0691	0.0689
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0031	0.0685
Echinococcus granulosus	dnaJ subfamily B	0.0407	0.4895	0.4888
Loa Loa (eye worm)	histone methyltransferase	0.0009	0.006	0.0046
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0061	0.0691	0.5
Echinococcus granulosus	GPCR family 2	0.0016	0.0152	0.0138
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0061	0.0691	0.5
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0041	0.0452	0.0439
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0031	0.0685
Echinococcus multilocularis	GPCR, family 2	0.0016	0.0152	0.0138
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0007	0.0039	0.0025
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0039	0.0036
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0029	0.0299	0.0286
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0031	0.0685
Loa Loa (eye worm)	runx1	0.0055	0.0624	0.0611
Echinococcus granulosus	cpg binding protein	0.003	0.0319	0.0306
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0041	0.0452	1
Schistosoma mansoni	bromodomain containing protein	0.0005	0.0014	0.0012
Onchocerca volvulus		0.0441	0.5304	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0061	0.0688	0.0686
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.0152	0.0138
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0016	0.0152	0.0138
Toxoplasma gondii	aldehyde dehydrogenase	0.0061	0.0691	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0036	0.0383	0.037
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0031	0.0685
Echinococcus granulosus	geminin	0.0169	0.2	0.1989
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0061	0.0691	0.5
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0061	0.0691	0.0679
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0031	0.0685
Schistosoma mansoni	hypothetical protein	0.0169	0.2	0.1998
Onchocerca volvulus	Huntingtin homolog	0.0122	0.1433	0.2264
Brugia malayi	CXXC zinc finger family protein	0.0029	0.0299	0.0286
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0052	0.0583	0.057
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.014	0.1652	0.165
Entamoeba histolytica	acetyltransferase, GNAT family	0.0038	0.041	0.5
Giardia lamblia	Histone acetyltransferase GCN5	0.0038	0.041	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0031	0.0685
Schistosoma mansoni	hypothetical protein	0.0407	0.4895	0.4894
Loa Loa (eye worm)	hypothetical protein	0.0122	0.1433	0.1421

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.43 uM	Cytotoxicity against human MDA-MB-231 cells after 48 hrs by MTT assay	ChEMBL.	23920246
IC50 (functional)	> 30 uM	Cytotoxicity against human SW480 cells after 48 hrs by MTT assay	ChEMBL.	23920246

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	23920246

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: CHEMBL2420734

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1771585