TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 521.656 | Formula: C31H35N7O
H donors: 1 H acceptors: 4 LogP: 5.47 Rotable bonds: 5
Rule of 5 violations (Lipinski): 2
SMILES: O=C1NCN(C21CCN(CC2)C(c1cccc2c1cccc2)c1nnnn1C1CCCCC1)c1ccccc1
InChi: 1S/C31H35N7O/c39-30-31(37(22-32-30)24-12-3-1-4-13-24)18-20-36(21-19-31)28(27-17-9-11-23-10-7-8-16-26(23)27)29-33-34-35-38(29)25-14-5-2-6-15-25/h1,3-4,7-13,16-17,25,28H,2,5-6,14-15,18-22H2,(H,32,39)
InChiKey: PMDPIXGLBLOFDH-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

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
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0052	0.0096	0.0349
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0056	0.0109	0.0412
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0018	0.0004	0.006
Brugia malayi	Pao retrotransposon peptidase family protein	0.0084	0.0183	0.0696
Schistosoma mansoni	phosphoglucomutase	0.0987	0.2634	0.2631
Echinococcus multilocularis	RNA directed DNA polymerase	0.0084	0.0183	0.0681
Brugia malayi	RNase H family protein	0.0987	0.2634	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0022	0.0015	0.0222
Trypanosoma brucei	retrotransposon hot spot protein 4 (RHS4), interrupted	0.1071	0.2862	0.2851
Echinococcus multilocularis	lamin dm0	0.003	0.0038	0.0131
Echinococcus granulosus	lamin dm0	0.003	0.0038	0.0131
Brugia malayi	reverse transcriptase	0.0084	0.0183	0.0696
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0084	0.0183	0.0681
Brugia malayi	Pao retrotransposon peptidase family protein	0.0084	0.0183	0.0696
Trypanosoma brucei	ribonuclease H1	0.0987	0.2634	0.2623
Schistosoma mansoni	serine/threonine protein kinase	0.0084	0.0183	0.0179
Loa Loa (eye worm)	intermediate filament protein	0.003	0.0038	0.0564
Schistosoma mansoni	scy1(yeast) protein kinase-like	0.0084	0.0183	0.0179
Leishmania major	ribonuclease H1, putative	0.0987	0.2634	1
Echinococcus multilocularis	musashi	0.003	0.0038	0.0131
Onchocerca volvulus		0.0084	0.0183	0.0558
Loa Loa (eye worm)	hypothetical protein	0.003	0.0038	0.0564
Brugia malayi	Pao retrotransposon peptidase family protein	0.0084	0.0183	0.0696
Brugia malayi	intermediate filament protein	0.003	0.0038	0.0146
Schistosoma mansoni	intermediate filament proteins	0.003	0.0038	0.0034
Schistosoma mansoni	phosphoglucomutase	0.0987	0.2634	0.2631
Trypanosoma brucei	Endonuclease-reverse transcriptase/Reverse transcriptase (RNA-dependent DNA polymerase), putative	0.0084	0.0183	0.0168
Onchocerca volvulus		0.0084	0.0183	0.0558
Brugia malayi	hypothetical protein	0.0267	0.0681	0.2585
Brugia malayi	Zinc knuckle family protein	0.0084	0.0183	0.0696
Trypanosoma cruzi	hypothetical protein, conserved	0.0084	0.0183	0.0642
Schistosoma mansoni	hypothetical protein	0.0039	0.006	0.0056
Brugia malayi	Pao retrotransposon peptidase family protein	0.0084	0.0183	0.0696
Brugia malayi	Pao retrotransposon peptidase family protein	0.0084	0.0183	0.0696
Loa Loa (eye worm)	cytochrome P450 family protein	0.0055	0.0105	0.1546
Schistosoma mansoni	hypothetical protein	0.0055	0.0104	0.01
Echinococcus multilocularis	ribonuclease H1	0.0987	0.2634	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.0037	0.0542
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0055	0.0104	0.0393
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0052	0.0096	0.141
Loa Loa (eye worm)	hypothetical protein	0.0267	0.0681	1
Trypanosoma cruzi	ribonuclease H1, putative	0.0987	0.2634	1
Brugia malayi	Zinc knuckle family protein	0.0084	0.0183	0.0696
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0041	0.0066	0.0236
Brugia malayi	Pao retrotransposon peptidase family protein	0.0084	0.0183	0.0696
Schistosoma mansoni	hypothetical protein	0.0084	0.0183	0.0179
Wolbachia endosymbiont of Brugia malayi	ribonuclease HI	0.0987	0.2634	0.5
Brugia malayi	hypothetical protein	0.0084	0.0183	0.0696
Echinococcus granulosus	RNA directed DNA polymerase reverse transcriptase	0.0084	0.0183	0.0681
Onchocerca volvulus	Telomerase reverse transcriptase homolog	0.0084	0.0183	0.0558
Brugia malayi	Cytochrome P450 family protein	0.0022	0.0015	0.0057
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0084	0.0183	0.0681
Trypanosoma cruzi	ribonuclease H1, putative	0.0987	0.2634	1
Brugia malayi	Latrophilin receptor protein 2	0.0018	0.0004	0.0015
Echinococcus granulosus	lamin	0.003	0.0038	0.0131
Schistosoma mansoni	survival motor neuron protein	0.0055	0.0104	0.01
Trypanosoma brucei	SLACS retrotransposable element (part), putative	0.0084	0.0183	0.0168
Brugia malayi	Pao retrotransposon peptidase family protein	0.0084	0.0183	0.0696
Echinococcus granulosus	RNA directed DNA polymerase reverse transcriptase	0.0084	0.0183	0.0681
Entamoeba histolytica	hypothetical protein	0.0041	0.0066	0.5
Brugia malayi	Intermediate filament tail domain containing protein	0.003	0.0038	0.0146
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0084	0.0183	0.0681
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0004	0.006
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.0096	0.0092
Schistosoma mansoni	lamin	0.003	0.0038	0.0034
Brugia malayi	Cytochrome P450 family protein	0.0055	0.0105	0.04
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0041	0.0066	0.0236
Entamoeba histolytica	hypothetical protein	0.0041	0.0066	0.5
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0022	0.0015	0.5
Trichomonas vaginalis	ribonuclease H1, putative	0.0987	0.2634	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.0096	0.0092
Brugia malayi	latrophilin 2 splice variant baaae	0.0039	0.006	0.0229
Onchocerca volvulus	Ribonuclease H1 homolog	0.0987	0.2634	1
Brugia malayi	Pao retrotransposon peptidase family protein	0.0084	0.0183	0.0696
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0084	0.0183	0.0681
Giardia lamblia	Ribonuclease H	0.0987	0.2634	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.0347	0.5092
Brugia malayi	hypothetical protein	0.0084	0.0183	0.0696
Brugia malayi	MH2 domain containing protein	0.0144	0.0347	0.1316
Trypanosoma brucei	unspecified product	0.1071	0.2862	0.2851
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0018	0.0004	0.0015
Echinococcus granulosus	KRAB A domain containing protein	0.0084	0.0183	0.0681
Schistosoma mansoni	hypothetical protein	0.0084	0.0183	0.0179
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.0096	0.0092
Echinococcus granulosus	RNA directed DNA polymerase	0.0084	0.0183	0.0681
Brugia malayi	hypothetical protein	0.0041	0.0066	0.0251
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.0084	0.0183	0.0681
Trypanosoma brucei	ingi protein (ORF1)	0.1071	0.2862	0.2851
Trypanosoma brucei	hypothetical protein, conserved	0.1071	0.2862	0.2851
Brugia malayi	Pao retrotransposon peptidase family protein	0.0084	0.0183	0.0696
Brugia malayi	RNase H family protein	0.0987	0.2634	1
Schistosoma mansoni	hypothetical protein	0.0041	0.0066	0.0062
Treponema pallidum	ribonuclease H (rnhA)	0.0987	0.2634	0.5
Echinococcus granulosus	intermediate filament protein	0.003	0.0038	0.0131
Entamoeba histolytica	hypothetical protein	0.0041	0.0066	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0056	0.0109	0.0412
Brugia malayi	hypothetical protein	0.0084	0.0183	0.0696
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0052	0.0096	0.0349
Entamoeba histolytica	hypothetical protein	0.0041	0.0066	0.5
Echinococcus granulosus	RNA directed DNA polymerase reverse transcriptase	0.0084	0.0183	0.0681
Echinococcus granulosus	RNA directed DNA polymerase reverse transcriptase	0.0084	0.0183	0.0681
Brugia malayi	Pao retrotransposon peptidase family protein	0.0084	0.0183	0.0696
Loa Loa (eye worm)	CYP4Cod1	0.0022	0.0015	0.0222
Brugia malayi	Pao retrotransposon peptidase family protein	0.0084	0.0183	0.0696
Onchocerca volvulus		0.0055	0.0104	0.0251
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0056	0.0109	0.1595
Brugia malayi	reverse transcriptase	0.0084	0.0183	0.0696
Trypanosoma brucei	ingi protein (ORF1)	0.1071	0.2862	0.2851
Loa Loa (eye worm)	hypothetical protein	0.0039	0.006	0.0884
Echinococcus granulosus	survival motor neuron protein 1	0.0267	0.0681	0.2574
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0109	0.1595
Brugia malayi	reverse transcriptase	0.0084	0.0183	0.0696
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0084	0.0183	0.0681
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.0347	0.5092
Loa Loa (eye worm)	cytochrome P450 family protein	0.0022	0.0015	0.0222
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0052	0.0096	0.0349
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0084	0.0183	0.0681
Toxoplasma gondii	ribonuclease HI protein	0.0987	0.2634	0.5
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0084	0.0183	0.0681
Brugia malayi	Pao retrotransposon peptidase family protein	0.0084	0.0183	0.0696
Schistosoma mansoni	protein kinase	0.0084	0.0183	0.0179
Brugia malayi	Pao retrotransposon peptidase family protein	0.0084	0.0183	0.0696
Brugia malayi	hypothetical protein	0.0084	0.0183	0.0696
Trypanosoma brucei	RNA helicase, putative	0.3703	1	1
Mycobacterium tuberculosis	Possible maturase	0.0084	0.0183	0.5
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0084	0.0183	0.0681
Schistosoma mansoni	lamin	0.003	0.0038	0.0034
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0052	0.0096	0.0349
Schistosoma mansoni	phosphoglucomutase	0.0987	0.2634	0.2631
Echinococcus multilocularis	survival motor neuron protein 1	0.0267	0.0681	0.2574
Echinococcus granulosus	ribonuclease H1	0.0987	0.2634	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.003	0.0038	0.0564
Brugia malayi	Cytochrome P450 family protein	0.0022	0.0015	0.0057
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0917	0.2443	0.9272
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0052	0.0096	0.0364
Echinococcus multilocularis	lamin	0.003	0.0038	0.0131
Brugia malayi	Pao retrotransposon peptidase family protein	0.0084	0.0183	0.0696
Schistosoma mansoni	transcription factor LCR-F1	0.0041	0.0066	0.0062
Brugia malayi	RNase H family protein	0.0987	0.2634	1
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0084	0.0183	0.0681
Trypanosoma brucei	SLACS reverse transcriptase, putative	0.0084	0.0183	0.0168

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	10 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)	31.6228 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: CHEMBL1869440

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 1115025