TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 482.613 | Formula: C31H34N2O3
H donors: 1 H acceptors: 1 LogP: 5.5 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: COc1cccc(c1)N1CCN(CC1)CC(COC(c1cccc2c1cccc2)c1ccccc1)O
InChi: 1S/C31H34N2O3/c1-35-28-14-8-13-26(21-28)33-19-17-32(18-20-33)22-27(34)23-36-31(25-10-3-2-4-11-25)30-16-7-12-24-9-5-6-15-29(24)30/h2-16,21,27,31,34H,17-20,22-23H2,1H3
InChiKey: XBKCDFABLBETPL-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

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
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0123	0.2719	1
Echinococcus granulosus	mitogen activated protein kinase 11	0.0123	0.2719	0.2708
Schistosoma mansoni	hypothetical protein	0.0017	0.023	0.0215
Echinococcus granulosus	tar DNA binding protein	0.0131	0.2927	0.2916
Trypanosoma brucei	mitogen-activated protein kinase 3, putative	0.0123	0.2719	1
Echinococcus granulosus	polycomb protein SCMH1	0.0051	0.1026	0.1012
Schistosoma mansoni	hypothetical protein	0.0036	0.0685	0.067
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0017	0.023	0.07
Schistosoma mansoni	hypothetical protein	0.0008	0.0027	0.0012
Brugia malayi	RNA binding protein	0.0131	0.2927	1
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0019	0.0288	0.097
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0064	0.1347	0.8185
Schistosoma mansoni	aldehyde dehydrogenase	0.0064	0.1347	0.1333
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0019	0.0288	0.162
Schistosoma mansoni	tar DNA-binding protein	0.0131	0.2927	0.2916
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0933	0.0918
Echinococcus multilocularis	polycomb protein SCMH1	0.0051	0.1026	0.1012
Loa Loa (eye worm)	CXXC zinc finger family protein	0.003	0.0552	0.1809
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0933	0.0918
Entamoeba histolytica	hypothetical protein	0.0037	0.0699	0.4167
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0162	0.0464
Schistosoma mansoni	hypothetical protein	0.0017	0.023	0.0215
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0019	0.0288	0.1834
Mycobacterium ulcerans	extragenic suppressor protein SuhB	0.0077	0.1639	1
Echinococcus multilocularis	cpg binding protein	0.0032	0.0593	0.0578
Brugia malayi	intermediate filament protein	0.0028	0.0508	0.1659
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0077	0.1639	1
Schistosoma mansoni	hypothetical protein	0.0017	0.023	0.0215
Schistosoma mansoni	tar DNA-binding protein	0.0131	0.2927	0.2916
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0077	0.1639	0.5989
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0077	0.1639	1
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0123	0.2719	0.2708
Echinococcus multilocularis	tar DNA binding protein	0.0131	0.2927	0.2916
Loa Loa (eye worm)	mbt repeat family protein	0.0051	0.1026	0.3445
Schistosoma mansoni	sex comb on midleg homolog	0.0051	0.1026	0.1012
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0058	0.1191	0.1177
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0051	0.1026	0.1012
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0058	0.1191	0.4012
Echinococcus multilocularis	lamin dm0	0.0028	0.0508	0.0493
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0288	0.1758
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0496	0.1617
Onchocerca volvulus		0.0028	0.0508	0.4817
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0508	0.1659
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0077	0.1639	0.5989
Schistosoma mansoni	inositol monophosphatase	0.0077	0.1639	0.1626
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0008	0.0027	0.0165
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0014	0.0162	0.0146
Echinococcus granulosus	inositol monophosphatase	0.0008	0.0027	0.0012
Loa Loa (eye worm)	TAR-binding protein	0.0131	0.2927	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.023	0.07
Echinococcus granulosus	3'2'5' bisphosphate nucleotidase 1	0.0008	0.0027	0.0012
Schistosoma mansoni	aldehyde dehydrogenase	0.0064	0.1347	0.1333
Brugia malayi	latrophilin 2 splice variant baaae	0.0036	0.0685	0.2268
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0037	0.0699	0.0684
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0059	0.0044
Loa Loa (eye worm)	intermediate filament protein	0.0028	0.0508	0.1659
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0203	0.461	0.4602
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0053	0.1077	0.3619
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0014	0.0162	0.0146
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0053	0.1077	0.3619
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0017	0.023	0.0215
Chlamydia trachomatis	3'(2'),5'-bisphosphate nucleotidase CysQ	0.0008	0.0027	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0933	0.0918
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1077	0.3619
Echinococcus multilocularis	inositol monophosphatase	0.0008	0.0027	0.0012
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0123	0.2719	1
Echinococcus multilocularis	3'(2'),5' bisphosphate nucleotidase 1	0.0008	0.0027	0.0012
Schistosoma mansoni	transcription factor LCR-F1	0.0037	0.0699	0.0684
Brugia malayi	Intermediate filament tail domain containing protein	0.0028	0.0508	0.1659
Brugia malayi	F/Y-rich N-terminus family protein	0.0009	0.0056	0.0101
Loa Loa (eye worm)	inositol-1	0.0077	0.1639	0.5559
Schistosoma mansoni	cpg binding protein	0.003	0.0552	0.0537
Schistosoma mansoni	ap endonuclease	0.0019	0.0288	0.0273
Echinococcus multilocularis	lamin	0.0028	0.0508	0.0493
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0149	0.0422
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0288	0.5
Toxoplasma gondii	exonuclease III APE	0.0019	0.0288	0.162
Schistosoma mansoni	ap endonuclease	0.0019	0.0288	0.0273
Brugia malayi	mbt repeat family protein	0.0051	0.1026	0.3445
Echinococcus granulosus	histone acetyltransferase MYST2	0.0058	0.1191	0.1177
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0058	0.1191	0.1177
Schistosoma mansoni	myo inositol monophosphatase	0.0008	0.0027	0.0012
Brugia malayi	Inositol-1	0.0077	0.1639	0.5559
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0288	0.5
Echinococcus granulosus	GPCR family 2	0.0017	0.023	0.0215
Echinococcus multilocularis	inositol monophosphatase 1	0.0077	0.1639	0.1626
Schistosoma mansoni	cpg binding protein	0.0032	0.0593	0.0578
Onchocerca volvulus		0.0028	0.0508	0.4817
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0123	0.2719	0.2708
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0019	0.0288	0.162
Echinococcus granulosus	lamin dm0	0.0028	0.0508	0.0493
Trichomonas vaginalis	inositol monophosphatase, putative	0.0008	0.0027	0.0165
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0064	0.1352	0.1338
Echinococcus granulosus	cpg binding protein	0.0032	0.0593	0.0578
Brugia malayi	CXXC zinc finger family protein	0.003	0.0552	0.1809
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.0288	0.5
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0028	0.0508	0.1659
Schistosoma mansoni	hypothetical protein	0.0311	0.715	0.7145
Schistosoma mansoni	intermediate filament proteins	0.0028	0.0508	0.0493
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0077	0.1639	1
Loa Loa (eye worm)	CMGC/MAPK/P38 protein kinase	0.0123	0.2719	0.9283
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0064	0.1347	0.8185
Loa Loa (eye worm)	RNA binding protein	0.0131	0.2927	1
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0123	0.2719	0.2708
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0203	0.461	0.4602
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0064	0.1347	0.4902
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0017	0.023	0.0215
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.0288	0.0273
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0933	0.0918
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0064	0.1347	0.1333
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0288	0.1758
Schistosoma mansoni	hypothetical protein	0.0008	0.0027	0.0012
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0058	0.1191	0.1177
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0288	0.09
Mycobacterium tuberculosis	Inositol-1-monophosphatase SuhB	0.0069	0.1451	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0288	0.097
Trichomonas vaginalis	inositol monophosphatase, putative	0.0008	0.0027	0.0165
Brugia malayi	RNA recognition motif domain containing protein	0.0131	0.2927	1
Schistosoma mansoni	hypothetical protein	0.0037	0.0699	0.0684
Echinococcus granulosus	mitogen activated protein kinase 14	0.0123	0.2719	0.2708
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0015	0.0197	0.0587
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1026	0.3445
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0933	0.0918
Brugia malayi	cytoplasmic intermediate filament protein	0.0015	0.0197	0.0587
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0123	0.2719	0.2708
Brugia malayi	P38 map kinase family protein 2	0.0123	0.2719	0.9283
Toxoplasma gondii	aldehyde dehydrogenase	0.0064	0.1347	0.8185
Echinococcus multilocularis	GPCR, family 2	0.0017	0.023	0.0215
Echinococcus granulosus	intermediate filament protein	0.0028	0.0508	0.0493
Mycobacterium leprae	possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ).	0.0069	0.1451	1
Schistosoma mansoni	cpg binding protein	0.0032	0.0593	0.0578
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0051	0.1026	0.1012
Schistosoma mansoni	lamin	0.0028	0.0508	0.0493
Leishmania major	mitogen-activated protein kinase 3, putative,map kinase 3, putative	0.0123	0.2719	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0017	0.023	0.0215
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0288	0.09
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0131	0.2927	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0053	0.1077	0.3619
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0058	0.1191	0.1177
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0077	0.1639	0.5989
Schistosoma mansoni	tar DNA-binding protein	0.0131	0.2927	0.2916
Onchocerca volvulus		0.0051	0.1026	1
Schistosoma mansoni	pap-inositol-14-phosphatase	0.0008	0.0027	0.0012
Trichomonas vaginalis	inositol monophosphatase, putative	0.0077	0.1639	1
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0057	0.119	0.7213
Brugia malayi	mbt repeat family protein	0.0051	0.1026	0.3445
Onchocerca volvulus	Polycomb protein Sfmbt homolog	0.0051	0.1026	1
Entamoeba histolytica	hypothetical protein	0.0037	0.0699	0.4167
Loa Loa (eye worm)	MBCTL1	0.0058	0.1191	0.4012
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0077	0.1639	1
Entamoeba histolytica	hypothetical protein	0.0037	0.0699	0.4167
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0933	0.0918
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0077	0.1639	0.5989
Schistosoma mansoni	tar DNA-binding protein	0.0131	0.2927	0.2916
Schistosoma mansoni	tar DNA-binding protein	0.0131	0.2927	0.2916
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0077	0.1639	1
Brugia malayi	Latrophilin receptor protein 2	0.0017	0.023	0.07
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0017	0.023	0.0215
Schistosoma mansoni	lamin	0.0028	0.0508	0.0493
Brugia malayi	TAR-binding protein	0.0131	0.2927	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0047	0.0933	0.3122
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0064	0.1347	0.1333
Trichomonas vaginalis	diphosphonucleoside phosphohydrolase, putative	0.0008	0.0027	0.0165
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.0288	0.0273
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0685	0.2268
Loa Loa (eye worm)	histone methyltransferase	0.0009	0.0059	0.011
Echinococcus granulosus	lamin	0.0028	0.0508	0.0493
Entamoeba histolytica	hypothetical protein	0.0037	0.0699	0.4167
Schistosoma mansoni	sex comb on midleg homolog	0.0051	0.1026	0.1012
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0019	0.0288	0.097
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0019	0.0288	1
Schistosoma mansoni	hypothetical protein	0.0017	0.023	0.0215
Onchocerca volvulus		0.003	0.0552	0.5252
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0149	0.0422
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0933	0.0918
Loa Loa (eye worm)	hypothetical protein	0.0058	0.1191	0.4012
Echinococcus granulosus	SAM and MBT domain containing protein	0.0051	0.1026	0.1012
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0288	0.097
Echinococcus multilocularis	musashi	0.0028	0.0508	0.0493
Schistosoma mansoni	inositol monophosphatase	0.0077	0.1639	0.1626
Echinococcus granulosus	inositol monophosphatase 1	0.0077	0.1639	0.1626
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0037	0.0699	0.0684
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0047	0.0933	0.3122
Brugia malayi	hypothetical protein	0.0037	0.0699	0.2317
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0017	0.023	0.07
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0059	0.0044
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0064	0.1347	0.927
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0064	0.1347	0.8185

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 63 %	Cytotoxicity against human U937 cells assessed as cell viability at 10 ug/ml after 72 hrs by MTT assay	ChEMBL.	20137835
Activity (functional)	= 82 %	Cytotoxicity against human U937 cells assessed as cell viability at 10 ug/ml after 24 hrs by MTT assay	ChEMBL.	20137835
Activity (functional)	= 100 %	Cytotoxicity against human U937 cells assessed as cell viability at 1 ug/ml after 24 hrs by MTT assay	ChEMBL.	20137835
Activity (functional)	= 100 %	Cytotoxicity against human U937 cells assessed as cell viability at 1 ug/ml after 72 hrs by MTT assay	ChEMBL.	20137835
Inhibition (functional)	= 99 %	Antimycobacterial activity against Mycobacterium tuberculosis H37Rv at 6.25 ug/ml by BACTEC 460	ChEMBL.	20137835
MIC (functional)	= 12.96 uM/ml	Antimycobacterial activity against Mycobacterium tuberculosis H37Rv by BACTEC 460	ChEMBL.	20137835

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: CHEMBL1087347

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 1185952