TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 380.397 | Formula: C20H20N4O4
H donors: 1 H acceptors: 2 LogP: 2.81 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(cc(c1OC)OC)c1nn2c(c1)nc(cc2)NCc1ccco1
InChi: 1S/C20H20N4O4/c1-25-16-9-13(10-17(26-2)20(16)27-3)15-11-19-22-18(6-7-24(19)23-15)21-12-14-5-4-8-28-14/h4-11H,12H2,1-3H3,(H,21,22)
InChiKey: BUWFXZSDOCPEHS-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	parathyroid hormone 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	isocitrate dehydrogenase 1 (NADP+), soluble	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Plasmodium knowlesi	isocitrate dehydrogenase [NADP], mitochondrial, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Candida albicans	Mitochondrial NADP-specific isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	Get druggable targets OG5_127057	All targets in OG5_127057
Leishmania infantum	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Toxoplasma gondii	isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Theileria parva	isocitrate dehydrogenase (NADP+), putative	Get druggable targets OG5_127057	All targets in OG5_127057
Schistosoma japonicum	ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], putative	Get druggable targets OG5_127057	All targets in OG5_127057
Trypanosoma congolense	isocitrate dehydrogenase, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Loa Loa (eye worm)	isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Trypanosoma cruzi	isocitrate dehydrogenase, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Plasmodium yoelii	isocitrate dehydrogenase, NADP-dependent, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Leishmania mexicana	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Echinococcus multilocularis	isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Neospora caninum	hypothetical protein	Get druggable targets OG5_127057	All targets in OG5_127057
Candida albicans	N terminus of cytosolic NADP-specific isocitrate dehydrogenase.	Get druggable targets OG5_127057	All targets in OG5_127057
Trypanosoma brucei	isocitrate dehydrogenase, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Neospora caninum	Isocitrate dehydrogenase-like protein, related	Get druggable targets OG5_127057	All targets in OG5_127057
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	Get druggable targets OG5_127057	All targets in OG5_127057
Toxoplasma gondii	isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Plasmodium berghei	isocitrate dehydrogenase [NADP], mitochondrial, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Brugia malayi	Isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Trypanosoma brucei gambiense	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Trypanosoma brucei gambiense	isocitrate dehydrogenase, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Babesia bovis	isocitrate dehydrogenase, NADP-dependent family protein	Get druggable targets OG5_127057	All targets in OG5_127057
Schistosoma japonicum	ko:K04588 secretin receptor, putative	Get druggable targets OG5_139196	All targets in OG5_139196
Candida albicans	C terminus of cytosolic NADP-specific isocitrate dehydrogenase.	Get druggable targets OG5_127057	All targets in OG5_127057
Candida albicans	Mitochondrial NADP-specific isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Brugia malayi	isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Candida albicans	cytosolic NADP-specific isocitrate dehydrogenase.	Get druggable targets OG5_127057	All targets in OG5_127057
Plasmodium yoelii	isocitrate dehydrogenase, NADP-dependent	Get druggable targets OG5_127057	All targets in OG5_127057
Trypanosoma congolense	isocitrate dehydrogenase, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Leishmania donovani	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Leishmania braziliensis	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	Get druggable targets OG5_127057	All targets in OG5_127057

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	heat shock protein 90	0.0088	0.608	0.6894
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0111	0.8818	1
Schistosoma mansoni	heat shock protein	0.0111	0.8818	1
Leishmania major	heat shock protein 83-1	0.0111	0.8818	1
Echinococcus multilocularis	heat shock protein 90	0.0111	0.8818	1
Leishmania major	heat shock protein 83-1	0.0111	0.8818	1
Trichomonas vaginalis	heat shock protein, putative	0.0088	0.608	0.655
Echinococcus granulosus	heat shock protein 75 kDa mitochondrial	0.0045	0.0881	0.0999
Leishmania major	lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative	0.0088	0.608	0.655
Trypanosoma brucei	heat shock protein 90, putative	0.0111	0.8818	1
Leishmania major	heat shock protein 83-1	0.0111	0.8818	1
Loa Loa (eye worm)	heat shock protein 90	0.0111	0.8818	0.8818
Leishmania major	heat shock protein 83-1	0.0111	0.8818	1
Trichomonas vaginalis	heat shock protein, putative	0.0111	0.8818	1
Trichomonas vaginalis	heat shock protein, putative	0.0068	0.362	0.345
Echinococcus granulosus	heat shock protein 90	0.0111	0.8818	1
Echinococcus multilocularis	heat shock protein 90	0.0088	0.608	0.6894
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.012	1	1
Leishmania major	heat shock protein 83-1	0.0111	0.8818	1
Schistosoma mansoni	heat shock protein	0.0045	0.0881	0.0999
Trypanosoma brucei	heat shock protein, putative	0.0111	0.8818	1
Mycobacterium tuberculosis	Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G)	0.0088	0.608	0.5
Trichomonas vaginalis	heat shock protein, putative	0.0088	0.608	0.655
Leishmania major	heat shock protein 83-1	0.0111	0.8818	1
Plasmodium falciparum	heat shock protein 90	0.0111	0.8818	1
Treponema pallidum	heat shock protein 90	0.0088	0.608	0.5
Plasmodium vivax	endoplasmin, putative	0.0111	0.8818	1
Echinococcus granulosus	heat shock protein	0.0111	0.8818	1
Toxoplasma gondii	heat shock protein 90, putative	0.0111	0.8818	1
Echinococcus granulosus	heat shock protein heat shock protein 90 alpha	0.0088	0.608	0.6894
Trichomonas vaginalis	endoplasmin, putative	0.0068	0.362	0.345
Brugia malayi	Endoplasmin precursor	0.0111	0.8818	0.8818
Leishmania major	heat shock protein 83-1	0.0111	0.8818	1
Echinococcus multilocularis	endoplasmin	0.0088	0.608	0.6894
Echinococcus multilocularis	heat shock protein 75 kDa, mitochondrial	0.0045	0.0881	0.0999
Plasmodium vivax	heat shock protein 86, putative	0.0111	0.8818	1
Trypanosoma brucei	heat shock protein, putative	0.0111	0.8818	1
Loa Loa (eye worm)	heat shock protein 75	0.0045	0.0881	0.0881
Leishmania major	heat shock protein 83-1	0.0111	0.8818	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0082	0.5371	0.5371
Loa Loa (eye worm)	hypothetical protein	0.0082	0.5371	0.5371
Leishmania major	heat shock protein 83-1	0.0111	0.8818	1
Leishmania major	heat shock protein 83-1	0.0111	0.8818	1
Mycobacterium ulcerans	heat shock protein 90	0.0088	0.608	0.5
Leishmania major	heat shock protein 83-1	0.0111	0.8818	1
Schistosoma mansoni	endoplasmin	0.0111	0.8818	1
Leishmania major	heat shock protein 83-1	0.0111	0.8818	1
Leishmania major	heat shock protein 83-1	0.0111	0.8818	1
Entamoeba histolytica	heat shock protein 90, putative	0.0111	0.8818	1
Loa Loa (eye worm)	hypothetical protein	0.012	1	1
Schistosoma mansoni	hypothetical protein	0.0082	0.5371	0.6091
Leishmania major	heat shock protein 83-1	0.0111	0.8818	1
Echinococcus granulosus	endoplasmin	0.0088	0.608	0.6894
Mycobacterium leprae	PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G)	0.0088	0.608	0.5
Onchocerca volvulus	Heat shock protein 75 kDa, mitochondrial homolog	0.0045	0.0881	0.5
Trypanosoma brucei	heat shock protein, putative	0.0111	0.8818	1
Trypanosoma cruzi	heat shock protein 90, putative	0.0088	0.608	0.655
Brugia malayi	Calcitonin receptor-like protein seb-1	0.012	1	1
Trypanosoma brucei	Heat shock protein 83, putative	0.0111	0.8818	1
Trypanosoma brucei	heat shock protein 90, putative	0.0111	0.8818	1
Trichomonas vaginalis	heat shock protein, putative	0.0088	0.608	0.655
Schistosoma mansoni	endoplasmin	0.0111	0.8818	1
Brugia malayi	heat shock protein 90	0.0111	0.8818	0.8818
Trypanosoma brucei	heat shock protein, putative	0.0111	0.8818	1
Trypanosoma brucei	heat shock protein, putative	0.0111	0.8818	1
Toxoplasma gondii	heat shock protein HSP90	0.0111	0.8818	1
Trypanosoma cruzi	heat shock protein 85, putative	0.0111	0.8818	1
Trypanosoma cruzi	heat shock protein 85, putative	0.0111	0.8818	1
Trypanosoma cruzi	heat shock protein 85, putative	0.0111	0.8818	1
Trypanosoma brucei	heat shock protein, putative	0.0111	0.8818	1
Echinococcus multilocularis	heat shock protein	0.0111	0.8818	1
Entamoeba histolytica	heat shock protein 90, putative	0.0111	0.8818	1
Leishmania major	heat shock protein 83-1	0.0111	0.8818	1
Trypanosoma cruzi	Heat shock protein 83, putative	0.0111	0.8818	1
Trypanosoma cruzi	heat shock protein 85, putative	0.0088	0.608	0.655
Brugia malayi	Hsp90 protein	0.0045	0.0881	0.0881
Trypanosoma cruzi	heat shock protein 90, putative	0.0111	0.8818	1
Leishmania major	heat shock protein 83-1	0.0111	0.8818	1
Plasmodium falciparum	endoplasmin, putative	0.0068	0.362	0.345
Loa Loa (eye worm)	endoplasmin	0.0111	0.8818	0.8818
Wolbachia endosymbiont of Brugia malayi	heat shock protein 90	0.0088	0.608	0.5
Leishmania major	heat shock protein 83-1	0.0111	0.8818	1
Trypanosoma brucei	heat shock protein, putative	0.0111	0.8818	1
Trypanosoma cruzi	heat shock protein 90, putative	0.0065	0.3308	0.3058
Schistosoma mansoni	heat shock protein	0.0111	0.8818	1
Trypanosoma brucei	heat shock protein, putative	0.0111	0.8818	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	1.7783 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	10 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	14.581 uM	PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	22.3872 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 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: CHEMBL1976991

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 1595063