TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 368.391 | Formula: C21H16N6O
H donors: 1 H acceptors: 6 LogP: 3.8 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: Oc1nc2cc3ccccc3cc2nc1c1nnnn1c1c(C)cccc1C
InChi: 1S/C21H16N6O/c1-12-6-5-7-13(2)19(12)27-20(24-25-26-27)18-21(28)23-17-11-15-9-4-3-8-14(15)10-16(17)22-18/h3-11H,1-2H3,(H,23,28)
InChiKey: JCVBYRLEEJCVKH-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	SUMO1/sentrin specific peptidase 1	Starlite/ChEMBL	No references
Homo sapiens	ataxin 2	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
Neospora caninum	hypothetical protein	Get druggable targets OG5_127057	All targets in OG5_127057
Toxoplasma gondii	Ulp1 protease family, C-terminal catalytic domain-containing protein	Get druggable targets OG5_127954	All targets in OG5_127954
Schistosoma mansoni	family C48 unassigned peptidase (C48 family)	Get druggable targets OG5_127954	All targets in OG5_127954
Echinococcus multilocularis	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
Leishmania donovani	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	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
Theileria parva	hypothetical protein	Get druggable targets OG5_127954	All targets in OG5_127954
Candida albicans	one of three potential ubiquitin-like protein-specific protease genes	Get druggable targets OG5_127954	All targets in OG5_127954
Leishmania mexicana	isocitrate dehydrogenase [NADP], mitochondrial precursor, 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
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Plasmodium knowlesi	sentrin-specific protease 1, putative	Get druggable targets OG5_127954	All targets in OG5_127954
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	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
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	Get druggable targets OG5_127057	All targets in OG5_127057
Brugia malayi	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
Leishmania braziliensis	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Plasmodium yoelii	similar to sentrin/SUMO-specific protease	Get druggable targets OG5_127954	All targets in OG5_127954
Brugia malayi	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
Plasmodium berghei	sentrin-specific protease 1, putative	Get druggable targets OG5_127954	All targets in OG5_127954
Plasmodium falciparum	sentrin-specific protease 1	Get druggable targets OG5_127954	All targets in OG5_127954
Trypanosoma cruzi	isocitrate dehydrogenase, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Schistosoma mansoni	family C48 unassigned peptidase (C48 family)	Get druggable targets OG5_127954	All targets in OG5_127954
Candida albicans	cytosolic NADP-specific isocitrate dehydrogenase.	Get druggable targets OG5_127057	All targets in OG5_127057
Echinococcus granulosus	sentrin specific protease 1	Get druggable targets OG5_127954	All targets in OG5_127954
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	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
Candida albicans	Mitochondrial 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
Babesia bovis	isocitrate dehydrogenase, NADP-dependent family protein	Get druggable targets OG5_127057	All targets in OG5_127057
Brugia malayi	Ulp1 protease family, C-terminal catalytic domain containing protein	Get druggable targets OG5_127954	All targets in OG5_127954
Trypanosoma congolense	isocitrate dehydrogenase, putative	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 gambiense	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Neospora caninum	hypothetical protein	Get druggable targets OG5_127954	All targets in OG5_127954
Neospora caninum	Isocitrate dehydrogenase-like protein, related	Get druggable targets OG5_127057	All targets in OG5_127057
Cryptosporidium parvum	ULP1 like chllamydin domain containing protease	Get druggable targets OG5_127954	All targets in OG5_127954
Leishmania infantum	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	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
Trichomonas vaginalis	Clan CE, family C48, Ulp1-like cysteine peptidase	Get druggable targets OG5_127954	All targets in OG5_127954
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127954	All targets in OG5_127954
Trypanosoma brucei	isocitrate dehydrogenase, putative	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
Babesia bovis	ulp1 protease family, C-terminal catalytic domain containing protein	Get druggable targets OG5_127954	All targets in OG5_127954
Plasmodium knowlesi	isocitrate dehydrogenase [NADP], mitochondrial, putative	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 vivax	sentrin-specific protease 1, putative	Get druggable targets OG5_127954	All targets in OG5_127954
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, 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
Echinococcus multilocularis	sentrin specific protease 1	Get druggable targets OG5_127954	All targets in OG5_127954
Schistosoma japonicum	ko:K08592 sentrin-specific protease 1, putative	Get druggable targets OG5_127954	All targets in OG5_127954
Candida albicans	C terminus of cytosolic NADP-specific isocitrate dehydrogenase.	Get druggable targets OG5_127057	All targets in OG5_127057
Entamoeba histolytica	Ulp1 protease family, C-terminal catalytic domain containing protein	Get druggable targets OG5_127954	All targets in OG5_127954
Schistosoma japonicum	ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], 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
Cryptosporidium hominis	hypothetical protein	Get druggable targets OG5_127954	All targets in OG5_127954
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, 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
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	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
Candida albicans	one of three potential ubiquitin-like protein-specific protease genes	Get druggable targets OG5_127954	All targets in OG5_127954

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
Toxoplasma gondii	Ulp1 protease family, C-terminal catalytic domain-containing protein	0.0056	0.9043	1
Brugia malayi	Isocitrate dehydrogenase	0.0019	0.0008	0.0008
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.2768	1
Brugia malayi	Ulp1 protease family, C-terminal catalytic domain containing protein	0.0056	0.9043	0.9043
Loa Loa (eye worm)	hypothetical protein	0.003	0.2768	0.2768
Brugia malayi	isocitrate dehydrogenase	0.0019	0.0008	0.0008
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0019	0.0008	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	1	1
Echinococcus multilocularis	isocitrate dehydrogenase	0.0019	0.0008	0.0008
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.2768	1
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0019	0.0008	0.0008
Loa Loa (eye worm)	hypothetical protein	0.006	1	1
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0019	0.0008	0.0008
Trypanosoma brucei	PAB1-binding protein , putative	0.003	0.2768	1
Leishmania major	hypothetical protein, conserved	0.003	0.2768	1
Plasmodium vivax	ataxin-2 like protein, putative	0.003	0.2768	0.3055
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	1	1
Schistosoma mansoni	family C48 unassigned peptidase (C48 family)	0.0056	0.9043	1
Echinococcus multilocularis	sentrin specific protease 1	0.0056	0.9043	1
Loa Loa (eye worm)	hypothetical protein	0.0056	0.9043	0.9043
Schistosoma mansoni	family C48 unassigned peptidase (C48 family)	0.0056	0.9043	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.5371	0.5371
Trichomonas vaginalis	Clan CE, family C48, Ulp1-like cysteine peptidase	0.0056	0.9043	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.5371	0.5371
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0019	0.0008	0.0008
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0019	0.0008	0.0008
Schistosoma mansoni	hypothetical protein	0.0041	0.5371	0.594
Plasmodium vivax	sentrin-specific protease 1, putative	0.0056	0.9043	1
Brugia malayi	hypothetical protein	0.003	0.2768	0.2768
Toxoplasma gondii	LsmAD domain-containing protein	0.003	0.2768	0.3055
Plasmodium falciparum	sentrin-specific protease 1	0.0056	0.9043	1
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0019	0.0008	0.0008
Entamoeba histolytica	Ulp1 protease family, C-terminal catalytic domain containing protein	0.0056	0.9043	0.5
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0019	0.0008	0.0008
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.2768	0.3055
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0019	0.0008	0.0008
Brugia malayi	hypothetical protein	0.002	0.0147	0.0147
Echinococcus granulosus	sentrin specific protease 1	0.0056	0.9043	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.2768	0.3055

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	1.93 uM	PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a FRET assay. (Class of assay: confirmatory)	ChEMBL.	No reference
IC50 (functional)	7.1 uM	PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	0.6513 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)	1.122 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	8.9125 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	11.2202 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Agonists. (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: CHEMBL2137610

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 1710512