TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 557.605 | Formula: C31H45BrN2O2
H donors: 0 H acceptors: 2 LogP: 7.28 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: CCCCCN([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CCC(=O)N2C)C(=O)c1ccc(cc1)Br
InChi: 1S/C31H45BrN2O2/c1-5-6-7-20-34(29(36)21-8-10-22(32)11-9-21)27-15-13-24-23-12-14-26-30(2,19-17-28(35)33(26)4)25(23)16-18-31(24,27)3/h8-11,23-27H,5-7,12-20H2,1-4H3/t23-,24-,25-,26+,27-,30+,31-/m0/s1
InChiKey: STSJBGNRWHQIJR-DGOOMPMGSA-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0074	0.1773	0.5
Schistosoma mansoni	survival motor neuron protein	0.0047	0.0963	0.0963
Schistosoma mansoni	intermediate filament proteins	0.0054	0.1159	0.1159
Mycobacterium tuberculosis	Inositol-1-monophosphatase SuhB	0.0066	0.1535	1
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0074	0.1773	1
Echinococcus granulosus	intermediate filament protein	0.0054	0.1159	0.1159
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0091	0.2306	0.2306
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0106	0.2781	0.4173
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0106	0.2781	0.4173
Loa Loa (eye worm)	RNA binding protein	0.0065	0.1504	0.2257
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0016	0	0.5
Schistosoma mansoni	hypothetical protein	0.0341	1	1
Trichomonas vaginalis	inositol monophosphatase, putative	0.0074	0.1773	0.5
Echinococcus multilocularis	inositol monophosphatase 1	0.0074	0.1773	0.1773
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0106	0.2781	0.4173
Entamoeba histolytica	hypothetical protein	0.0108	0.283	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0054	0.1159	0.1738
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0026	0.0301	0.0301
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0074	0.1773	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0108	0.283	0.283
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.1504	0.1504
Echinococcus granulosus	tar DNA binding protein	0.0065	0.1504	0.1504
Brugia malayi	TAR-binding protein	0.0065	0.1504	0.2257
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0065	0.1504	0.2257
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0074	0.1773	1
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0539	0.0809
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.1504	0.1504
Entamoeba histolytica	hypothetical protein	0.0108	0.283	1
Brugia malayi	hypothetical protein	0.0232	0.6665	1
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0047	0.0963	0.1444
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0074	0.1773	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.1504	0.1504
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0301	0.0452
Onchocerca volvulus		0.0054	0.1159	0.0627
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0034	0.0539	0.0809
Schistosoma mansoni	transcription factor LCR-F1	0.0108	0.283	0.283
Echinococcus granulosus	GPCR family 2	0.0034	0.0539	0.0539
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0034	0.0539	0.0539
Entamoeba histolytica	hypothetical protein	0.0108	0.283	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0091	0.2306	0.2306
Schistosoma mansoni	hypothetical protein	0.0034	0.0539	0.0539
Loa Loa (eye worm)	hypothetical protein	0.0054	0.1159	0.1738
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0091	0.2306	0.2306
Brugia malayi	intermediate filament protein	0.0054	0.1159	0.1738
Schistosoma mansoni	hypothetical protein	0.0034	0.0539	0.0539
Loa Loa (eye worm)	TAR-binding protein	0.0065	0.1504	0.2257
Echinococcus multilocularis	lamin dm0	0.0054	0.1159	0.1159
Loa Loa (eye worm)	inositol-1	0.0074	0.1773	0.266
Brugia malayi	Intermediate filament tail domain containing protein	0.0054	0.1159	0.1738
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0091	0.2306	0.346
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1128	0.1693
Schistosoma mansoni	hypothetical protein	0.0341	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0091	0.2306	0.2306
Schistosoma mansoni	inositol monophosphatase	0.0074	0.1773	0.1773
Echinococcus multilocularis	GPCR, family 2	0.0034	0.0539	0.0539
Loa Loa (eye worm)	intermediate filament protein	0.0054	0.1159	0.1738
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0074	0.1773	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0271	0.0407
Echinococcus multilocularis	musashi	0.0054	0.1159	0.1159
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.1504	0.1504
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0091	0.2306	0.346
Schistosoma mansoni	hypothetical protein	0.0047	0.0963	0.0963
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0029	0.0389	0.0584
Brugia malayi	RNA binding protein	0.0065	0.1504	0.2257
Brugia malayi	Inositol-1	0.0074	0.1773	0.266
Mycobacterium ulcerans	extragenic suppressor protein SuhB	0.0074	0.1773	0.5
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0034	0.0539	0.0539
Schistosoma mansoni	inositol monophosphatase	0.0074	0.1773	0.1773
Loa Loa (eye worm)	hypothetical protein	0.0232	0.6665	1
Brugia malayi	Latrophilin receptor protein 2	0.0034	0.0539	0.0809
Entamoeba histolytica	hypothetical protein	0.0108	0.283	1
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0016	0	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0091	0.2306	0.2306
Loa Loa (eye worm)	hypothetical protein	0.0073	0.1744	0.2616
Loa Loa (eye worm)	hypothetical protein	0.0149	0.4087	0.6131
Schistosoma mansoni	hypothetical protein	0.0108	0.283	0.283
Brugia malayi	cytoplasmic intermediate filament protein	0.0029	0.0389	0.0584
Schistosoma mansoni	lamin	0.0054	0.1159	0.1159
Onchocerca volvulus		0.0149	0.4087	1
Brugia malayi	RNA recognition motif domain containing protein	0.0065	0.1504	0.2257
Echinococcus multilocularis	geminin	0.0341	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.1504	0.1504
Echinococcus multilocularis	survival motor neuron protein 1	0.0232	0.6665	0.6665
Echinococcus multilocularis	tar DNA binding protein	0.0065	0.1504	0.1504
Echinococcus multilocularis	lamin	0.0054	0.1159	0.1159
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0074	0.1773	1
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0074	0.1773	0.5
Echinococcus granulosus	lamin	0.0054	0.1159	0.1159
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0271	0.0407
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0034	0.0539	0.0539
Mycobacterium leprae	possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ).	0.0066	0.1535	0.5
Brugia malayi	hypothetical protein	0.0108	0.283	0.4246
Schistosoma mansoni	hypothetical protein	0.0073	0.1744	0.1744
Schistosoma mansoni	hypothetical protein	0.0034	0.0539	0.0539
Schistosoma mansoni	hypothetical protein	0.0034	0.0539	0.0539
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0091	0.2306	0.2306
Echinococcus granulosus	survival motor neuron protein 1	0.0232	0.6665	0.6665
Echinococcus granulosus	lamin dm0	0.0054	0.1159	0.1159
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0108	0.283	0.283
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0026	0.0301	0.0301
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0034	0.0539	0.0809
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0091	0.2306	0.2306
Brugia malayi	hypothetical protein	0.0149	0.4087	0.6131
Schistosoma mansoni	lamin	0.0054	0.1159	0.1159
Brugia malayi	latrophilin 2 splice variant baaae	0.0073	0.1744	0.2616
Onchocerca volvulus		0.0054	0.1159	0.0627
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0034	0.0539	0.0539
Loa Loa (eye worm)	hypothetical protein	0.0106	0.2781	0.4173
Echinococcus granulosus	inositol monophosphatase 1	0.0074	0.1773	0.1773

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	= 63 %	Inhibition of human 17beta-HSD7 expressed in HEK293 cells assessed as inhibition of reduction of [14C]estrone into [14C]estradiol at 0.3 uM after 7 hrs	ChEMBL.	19772289

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: CHEMBL1078082

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1102622