TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 396.483 | Formula: C22H28N4O3
H donors: 1 H acceptors: 4 LogP: 2.56 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(N1CCCC(C1)c1onc(c1)C(=O)NCc1cccnc1)C1CCCCC1
InChi: 1S/C22H28N4O3/c27-21(24-14-16-6-4-10-23-13-16)19-12-20(29-25-19)18-9-5-11-26(15-18)22(28)17-7-2-1-3-8-17/h4,6,10,12-13,17-18H,1-3,5,7-9,11,14-15H2,(H,24,27)
InChiKey: BCHCULPTTKTOLU-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	ataxin 2	Starlite/ChEMBL	No references
Homo sapiens	SMAD family member 2	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)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716

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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium leprae	conserved hypothetical protein	0.0037	0.0784	0.5
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.0564	0.5891
Echinococcus granulosus	geminin	0.0114	0.3373	0.3373
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0784	1
Schistosoma mansoni	tar DNA-binding protein	0.0135	0.4066	0.4066
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0033	0.0663	0.0663
Mycobacterium ulcerans	lipase LipD	0.0037	0.0784	1
Plasmodium falciparum	FAD-linked sulfhydryl oxidase ERV1, putative	0.0035	0.0725	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.0784	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0784	0.1164
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0249	0.2909
Brugia malayi	N-terminal motif family protein	0.0185	0.577	0.8772
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0784	0.1164
Loa Loa (eye worm)	RNA binding protein	0.0135	0.4066	0.6172
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0249	0.2909
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0249	0.2909
Echinococcus multilocularis	geminin	0.0114	0.3373	0.3373
Echinococcus granulosus	dna polymerase eta	0.0021	0.0249	0.0249
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0236	0.7477	1
Schistosoma mansoni	hypothetical protein	0.0114	0.3373	0.3373
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0033	0.0663	0.098
Brugia malayi	TAR-binding protein	0.0135	0.4066	0.6172
Schistosoma mansoni	tar DNA-binding protein	0.0135	0.4066	0.4066
Mycobacterium tuberculosis	Probable hydrolase	0.0037	0.0784	0.074
Schistosoma mansoni	hypothetical protein	0.0033	0.0663	0.0663
Echinococcus granulosus	lamin	0.0057	0.1459	0.1459
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0033	0.0663	0.098
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0135	0.4066	0.6172
Echinococcus multilocularis	lamin	0.0057	0.1459	0.1459
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.008	0.2236	0.2236
Toxoplasma gondii	ABC1 family protein	0.0037	0.0784	1
Schistosoma mansoni	intermediate filament proteins	0.0057	0.1459	0.1459
Plasmodium vivax	hypothetical protein, conserved	0.0037	0.0784	1
Echinococcus granulosus	FAD linked sulfhydryl oxidase ALR	0.0035	0.0725	0.0725
Schistosoma mansoni	DNA polymerase eta	0.0021	0.0249	0.0249
Echinococcus multilocularis	FAD linked sulfhydryl oxidase ALR	0.0035	0.0725	0.0725
Schistosoma mansoni	tar DNA-binding protein	0.0135	0.4066	0.4066
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0249	0.0348
Plasmodium vivax	FAD-linked sulfhydryl oxidase ERV1, putative	0.0035	0.0725	0.7333
Echinococcus granulosus	beta LACTamase domain containing family member	0.0037	0.0784	0.0784
Brugia malayi	beta-lactamase	0.0037	0.0784	0.1164
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0031	0.0569	0.0836
Echinococcus granulosus	lamin dm0	0.0057	0.1459	0.1459
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0249	0.2909
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.008	0.2236	0.2236
Echinococcus multilocularis	X box binding protein 1	0.0311	1	1
Brugia malayi	hypothetical protein	0.002	0.0201	0.0276
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0467	0.0681
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0014	0.0021	0.0021
Leishmania major	hypothetical protein, conserved	0.0035	0.0725	0.8904
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0784	1
Brugia malayi	Intermediate filament tail domain containing protein	0.0057	0.1459	0.2195
Loa Loa (eye worm)	transcription factor SMAD2	0.0209	0.6575	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.008	0.2236	0.2236
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0249	0.2909
Trypanosoma brucei	PAB1-binding protein , putative	0.003	0.0564	0.7086
Echinococcus granulosus	tar DNA binding protein	0.0135	0.4066	0.4066
Echinococcus granulosus	Smad4	0.0014	0.0021	0.0021
Schistosoma mansoni	hypothetical protein	0.0033	0.0663	0.0663
Echinococcus multilocularis	musashi	0.0057	0.1459	0.1459
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0432	0.0627
Trichomonas vaginalis	esterase, putative	0.0037	0.0784	1
Mycobacterium tuberculosis	Probable esterase LipL	0.0037	0.0784	0.074
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0021	0.0249	0.0249
Schistosoma mansoni	hypothetical protein	0.0072	0.1965	0.1965
Loa Loa (eye worm)	TAR-binding protein	0.0135	0.4066	0.6172
Schistosoma mansoni	lamin	0.0057	0.1459	0.1459
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0021	0.0249	0.0249
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0014	0.0021	0.0021
Mycobacterium tuberculosis	Conserved protein	0.0037	0.0784	0.074
Schistosoma mansoni	hypothetical protein	0.0114	0.3373	0.3373
Mycobacterium tuberculosis	Conserved protein	0.0037	0.0784	0.074
Echinococcus multilocularis	dna polymerase kappa	0.0021	0.0249	0.0249
Loa Loa (eye worm)	MH2 domain-containing protein	0.0209	0.6575	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.008	0.2236	0.338
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.0249	0.2909
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.0249	0.2909
Onchocerca volvulus		0.0057	0.1459	0.1355
Brugia malayi	MH2 domain containing protein	0.0209	0.6575	1
Brugia malayi	hypothetical protein	0.0102	0.2958	0.4482
Leishmania major	hypothetical protein, conserved	0.0037	0.0784	1
Trypanosoma cruzi	ERV/ALR sulfhydryl oxidase domain-containing protein	0.0035	0.0725	0.8904
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0021	0.0249	0.0249
Brugia malayi	intermediate filament protein	0.0057	0.1459	0.2195
Echinococcus granulosus	GPCR family 2	0.0033	0.0663	0.0663
Loa Loa (eye worm)	hypothetical protein	0.0057	0.1459	0.2195
Loa Loa (eye worm)	hypothetical protein	0.0072	0.1965	0.2967
Schistosoma mansoni	smad1 5 8 and	0.0014	0.0021	0.0021
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0249	0.2909
Leishmania major	hypothetical protein, conserved	0.003	0.0564	0.5891
Mycobacterium tuberculosis	Probable lipase LipE	0.0037	0.0784	0.074
Mycobacterium tuberculosis	Probable lipase LipD	0.0037	0.0784	0.074
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.0784	0.0784
Mycobacterium ulcerans	hypothetical protein	0.0037	0.0784	1
Trypanosoma brucei	hypothetical protein, conserved	0.0037	0.0784	1
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0021	0.0249	0.0249
Loa Loa (eye worm)	hypothetical protein	0.0106	0.3087	0.4678
Brugia malayi	ImpB/MucB/SamB family protein	0.0021	0.0249	0.0348
Brugia malayi	Latrophilin receptor protein 2	0.0033	0.0663	0.098
Trypanosoma brucei	unspecified product	0.0021	0.0249	0.2909
Schistosoma mansoni	Smad4	0.0014	0.0021	0.0021
Schistosoma mansoni	tar DNA-binding protein	0.0135	0.4066	0.4066
Schistosoma mansoni	smad1 5 8 and	0.0014	0.0021	0.0021
Schistosoma mansoni	lamin	0.0057	0.1459	0.1459
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0037	0.0784	0.074
Schistosoma mansoni	tar DNA-binding protein	0.0135	0.4066	0.4066
Echinococcus granulosus	dna polymerase kappa	0.0021	0.0249	0.0249
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0057	0.1459	0.2195
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.0564	0.5891
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0021	0.0249	0.0348
Echinococcus multilocularis	tar DNA binding protein	0.0135	0.4066	0.4066
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0037	0.0784	0.074
Brugia malayi	hypothetical protein	0.003	0.0564	0.0829
Loa Loa (eye worm)	hypothetical protein	0.0102	0.2958	0.4482
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.0784	0.0784
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0028	0.0467	0.0467
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.008	0.2236	0.2236
Mycobacterium leprae	Probable lipase LipE	0.0037	0.0784	0.5
Brugia malayi	beta-lactamase family protein	0.0037	0.0784	0.1164
Echinococcus granulosus	intermediate filament protein	0.0057	0.1459	0.1459
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0033	0.0663	0.0663
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0185	0.577	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0249	0.2909
Schistosoma mansoni	smad	0.0014	0.0021	0.0021
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0249	0.2909
Brugia malayi	latrophilin 2 splice variant baaae	0.0072	0.1965	0.2967
Mycobacterium ulcerans	esterase/lipase LipP	0.0037	0.0784	1
Echinococcus multilocularis	smad	0.0014	0.0021	0.0021
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0663	0.098
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0432	0.0627
Giardia lamblia	DINP protein human, muc B family	0.0021	0.0249	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0106	0.3087	0.4678
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0784	0.1164
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.008	0.2236	0.2236
Echinococcus multilocularis	GPCR, family 2	0.0033	0.0663	0.0663
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0021	0.0249	0.5
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0033	0.0663	0.0663
Trypanosoma brucei	DNA polymerase eta, putative	0.0021	0.0249	0.2909
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.008	0.2236	0.2236
Trypanosoma cruzi	Present in the outer mitochondrial membrane proteome 4	0.0035	0.0725	0.8904
Schistosoma mansoni	hypothetical protein	0.0033	0.0663	0.0663
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1424	0.2141
Toxoplasma gondii	Erv1 / Alr family protein	0.0035	0.0725	0.7333
Brugia malayi	beta-lactamase family protein	0.0037	0.0784	0.1164
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0784	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0784	0.1164
Echinococcus multilocularis	lamin dm0	0.0057	0.1459	0.1459
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0784	0.1164
Brugia malayi	RNA binding protein	0.0135	0.4066	0.6172
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.0784	1
Mycobacterium ulcerans	beta-lactamase	0.0037	0.0784	1
Onchocerca volvulus		0.0057	0.1459	0.1355
Trypanosoma brucei	ERV/ALR sulfhydryl oxidase domain-containing protein	0.0035	0.0725	0.9223
Mycobacterium tuberculosis	Conserved protein	0.0037	0.0784	0.074
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0033	0.0663	0.0663
Loa Loa (eye worm)	intermediate filament protein	0.0057	0.1459	0.2195
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0014	0.0021	0.0021
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.0249	0.2909
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0249	0.2909
Loa Loa (eye worm)	hepatopoietin HPO2	0.0035	0.0725	0.1075
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0037	0.0784	0.074
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0106	0.3087	0.4678
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0037	0.0784	1
Schistosoma mansoni	hypothetical protein	0.0311	1	1
Brugia malayi	RNA recognition motif domain containing protein	0.0135	0.4066	0.6172
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.008	0.2236	0.2236
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0037	0.0784	0.0784
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0249	0.2909
Brugia malayi	Augmenter of liver regeneration	0.0035	0.0725	0.1075
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0037	0.0784	0.1164
Trypanosoma cruzi	Present in the outer mitochondrial membrane proteome 4	0.0035	0.0725	0.8904
Toxoplasma gondii	Erv1 / Alr family protein	0.0035	0.0725	0.7333
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0037	0.0784	0.1164
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.008	0.2236	0.338
Brugia malayi	cytoplasmic intermediate filament protein	0.0031	0.0569	0.0836
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0784	0.1164
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0014	0.0021	0.0021
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0106	0.3087	0.4678
Loa Loa (eye worm)	hypothetical protein	0.0185	0.577	0.8772
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0784	1
Echinococcus granulosus	mothers against decapentaplegic 5	0.0014	0.0021	0.0021
Echinococcus multilocularis	Smad4	0.0014	0.0021	0.0021
Schistosoma mansoni	smad1 5 8 and	0.0014	0.0021	0.0021
Brugia malayi	ImpB/MucB/SamB family protein	0.0021	0.0249	0.0348
Echinococcus multilocularis	dna polymerase eta	0.0021	0.0249	0.0249
Echinococcus granulosus	smad	0.0014	0.0021	0.0021
Loa Loa (eye worm)	beta-lactamase	0.0037	0.0784	0.1164
Loa Loa (eye worm)	hypothetical protein	0.003	0.0564	0.0829
Onchocerca volvulus		0.0102	0.2958	0.4361
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0784	1
Schistosoma mansoni	hypothetical protein	0.0033	0.0663	0.0663
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0028	0.0467	0.0467

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.0891 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)	10 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: CHEMBL1872945

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 1163290