TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 430.506 | Formula: C23H26N8O
H donors: 0 H acceptors: 5 LogP: 2.39 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: c1ccc(cc1)COc1ncnc2c1ncn2CCCN1CCN(CC1)c1ncccn1
InChi: 1S/C23H26N8O/c1-2-6-19(7-3-1)16-32-22-20-21(26-17-27-22)31(18-28-20)11-5-10-29-12-14-30(15-13-29)23-24-8-4-9-25-23/h1-4,6-9,17-18H,5,10-16H2
InChiKey: VGKCWNMQLYJNNV-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	SMAD family member 2	Starlite/ChEMBL	No references
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium tuberculosis	Probable reductase	0.011	0.4116	0.8837
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.002	0.0244	0.1656
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0123	0.4641	1
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.002	0.0244	0.1155
Brugia malayi	Thioredoxin reductase	0.0048	0.1471	0.1471
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0037	0.1	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0048	0.1471	1
Toxoplasma gondii	thioredoxin reductase	0.0048	0.1471	0.6789
Brugia malayi	glutathione reductase	0.0048	0.1471	0.1471
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0017	0.0122	0.0578
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0017	0.0122	0.0034
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0017	0.0122	0.0828
Toxoplasma gondii	exonuclease III APE	0.002	0.0244	0.0612
Echinococcus granulosus	smad	0.0017	0.0128	0.0043
Brugia malayi	exodeoxyribonuclease III family protein	0.002	0.0244	0.0244
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0168	0.6588	0.8348
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0017	0.0122	0.0828
Mycobacterium tuberculosis	Probable dehydrogenase	0.011	0.4116	0.8837
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0017	0.0128	0.0043
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0095	0.344	0.43
Treponema pallidum	exodeoxyribonuclease (exoA)	0.002	0.0244	1
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.002	0.0244	0.0244
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0095	0.344	0.344
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0168	0.6588	0.6588
Loa Loa (eye worm)	transcription factor SMAD2	0.0248	1	1
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0017	0.0128	0.0043
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.002	0.0244	0.0191
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.002	0.0244	0.2435
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0017	0.0122	0.0828
Echinococcus multilocularis	Smad4	0.0017	0.0128	0.0043
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.002	0.0244	0.0902
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.002	0.0244	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0063	0.2109	0.2589
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0063	0.2109	1
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0063	0.2109	0.4397
Loa Loa (eye worm)	TAR-binding protein	0.0198	0.7873	0.7873
Loa Loa (eye worm)	glutathione reductase	0.0048	0.1471	0.1471
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0037	0.1	0.1163
Trypanosoma cruzi	trypanothione reductase, putative	0.0017	0.0122	0.0828
Schistosoma mansoni	tar DNA-binding protein	0.0198	0.7873	1
Schistosoma mansoni	Smad4	0.0017	0.0128	0.0043
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0123	0.4641	1
Brugia malayi	RNA recognition motif domain containing protein	0.0198	0.7873	0.7873
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0017	0.0122	0.0828
Schistosoma mansoni	ap endonuclease	0.002	0.0244	0.0191
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0037	0.1	1
Schistosoma mansoni	alpha-glucosidase	0.0145	0.5588	0.7062
Loa Loa (eye worm)	MH2 domain-containing protein	0.0017	0.0128	0.0128
Echinococcus granulosus	lysosomal alpha glucosidase	0.0168	0.6588	0.8348
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.011	0.4116	0.8837
Loa Loa (eye worm)	MH1 domain-containing protein	0.0017	0.0128	0.0128
Echinococcus granulosus	Smad4	0.0017	0.0128	0.0043
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.0095	0.0095
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0894	0.0894
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.002	0.0244	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.1	0.6799
Schistosoma mansoni	smad1 5 8 and	0.0017	0.0128	0.0043
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0017	0.0122	0.0828
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0017	0.0122	0.0034
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0017	0.0122	0.0828
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0123	0.4641	1
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0037	0.1	1
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0048	0.1471	0.1769
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0037	0.1	1
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0017	0.0122	0.0828
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0051	0.1583	0.1583
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0037	0.1	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.002	0.0244	0.1656
Brugia malayi	N-terminal motif family protein	0.0188	0.7442	0.7442
Brugia malayi	TAR-binding protein	0.0198	0.7873	0.7873
Onchocerca volvulus		0.0097	0.356	0.4784
Loa Loa (eye worm)	Smad1	0.0017	0.0128	0.0128
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0017	0.0122	0.0828
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.011	0.4116	0.8837
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0095	0.344	0.43
Echinococcus multilocularis	tar DNA binding protein	0.0198	0.7873	1
Loa Loa (eye worm)	thioredoxin reductase	0.0048	0.1471	0.1471
Schistosoma mansoni	tar DNA-binding protein	0.0198	0.7873	1
Echinococcus multilocularis	smad	0.0017	0.0128	0.0043
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0017	0.0122	0.0828
Plasmodium falciparum	thioredoxin reductase	0.0048	0.1471	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.0095	0.0095
Trichomonas vaginalis	ap endonuclease, putative	0.002	0.0244	0.2435
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0037	0.1	0.4419
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0051	0.1583	0.1583
Loa Loa (eye worm)	hypothetical protein	0.0188	0.7442	0.7442
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.0095	0.0095
Brugia malayi	MH1 domain containing protein	0.0017	0.0128	0.0128
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0095	0.344	0.344
Schistosoma mansoni	alpha glucosidase	0.0037	0.1	0.1163
Loa Loa (eye worm)	RNA binding protein	0.0198	0.7873	0.7873
Schistosoma mansoni	tar DNA-binding protein	0.0198	0.7873	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0095	0.344	0.43
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0095	0.344	0.43
Leishmania major	trypanothione reductase	0.0048	0.1471	0.6974
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.0894	0.0894
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0048	0.1471	0.2985
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0095	0.344	0.43
Schistosoma mansoni	hypothetical protein	0.0035	0.0894	0.1027
Trichomonas vaginalis	alpha-glucosidase, putative	0.0037	0.1	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0037	0.1	1
Brugia malayi	MH1 domain containing protein	0.0017	0.0128	0.0128
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0063	0.2109	1
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0017	0.0128	0.0043
Schistosoma mansoni	smad	0.0017	0.0128	0.0043
Schistosoma mansoni	smad1 5 8 and	0.0017	0.0128	0.0043
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.011	0.4116	0.8837
Leishmania major	alpha glucosidase II subunit, putative	0.0037	0.1	0.4742
Echinococcus granulosus	tar DNA binding protein	0.0198	0.7873	1
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0037	0.1	1
Plasmodium falciparum	glutathione reductase	0.0048	0.1471	1
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.002	0.0244	0.0902
Brugia malayi	Smad1	0.0017	0.0128	0.0128
Trichomonas vaginalis	alpha-glucosidase, putative	0.0037	0.1	1
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.002	0.0244	0.0191
Brugia malayi	MH2 domain containing protein	0.0017	0.0128	0.0128
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0017	0.0122	0.0828
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.002	0.0244	0.1656
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.0017	0.0122	0.0578
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0051	0.1583	0.1583
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0063	0.2109	1
Trichomonas vaginalis	ap endonuclease, putative	0.002	0.0244	0.2435
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0037	0.1	0.1
Schistosoma mansoni	smad1 5 8 and	0.0017	0.0128	0.0043
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.011	0.4116	0.8837
Trypanosoma brucei	glucosidase, putative	0.0037	0.1	0.6799
Trichomonas vaginalis	alpha-glucosidase, putative	0.0037	0.1	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0017	0.0122	0.0828
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0095	0.344	0.43
Brugia malayi	MH2 domain containing protein	0.0017	0.0128	0.0128
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0017	0.0122	0.5
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0063	0.2109	0.2589
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.1	0.6799
Echinococcus granulosus	mothers against decapentaplegic 5	0.0017	0.0128	0.0043
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1583	0.1583
Loa Loa (eye worm)	MH2 domain-containing protein	0.0248	1	1
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0168	0.6588	0.8348
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0198	0.7873	0.7873
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0063	0.2109	1
Echinococcus granulosus	neutral alpha glucosidase AB	0.0037	0.1	0.1163
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0037	0.1	0.1
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0095	0.0095
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0188	0.7442	1
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0017	0.0122	0.0578
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.002	0.0244	0.0612
Brugia malayi	RNA binding protein	0.0198	0.7873	0.7873
Trichomonas vaginalis	glutathione reductase, putative	0.0017	0.0122	0.1219
Schistosoma mansoni	aldehyde dehydrogenase	0.0063	0.2109	0.2589
Trypanosoma brucei	trypanothione reductase	0.0048	0.1471	1
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0017	0.0122	0.0034
Schistosoma mansoni	ap endonuclease	0.002	0.0244	0.0191
Toxoplasma gondii	aldehyde dehydrogenase	0.0063	0.2109	1
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0017	0.0128	0.0043
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0063	0.2109	0.2589
Schistosoma mansoni	alpha-glucosidase	0.0145	0.5588	0.7062
Mycobacterium tuberculosis	Probable oxidoreductase	0.0123	0.4641	1
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0017	0.0122	0.0122
Plasmodium vivax	glutathione reductase, putative	0.0048	0.1471	1
Schistosoma mansoni	tar DNA-binding protein	0.0198	0.7873	1
Plasmodium vivax	thioredoxin reductase, putative	0.0048	0.1471	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0095	0.344	0.43
Echinococcus granulosus	thioredoxin glutathione reductase	0.0048	0.1471	0.1769
Trichomonas vaginalis	mercuric reductase, putative	0.0017	0.0122	0.1219
Schistosoma mansoni	tar DNA-binding protein	0.0198	0.7873	1
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0017	0.0122	0.0828
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.002	0.0244	0.0269
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0168	0.6588	0.6588
Trichomonas vaginalis	alpha-glucosidase, putative	0.0037	0.1	1
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.0017	0.0122	0.0578

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	5.0119 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)	14.1254 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	25.1189 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (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: CHEMBL1869831

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 1126764