TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 427.584 | Formula: C27H33N5
H donors: 2 H acceptors: 2 LogP: 5.6 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CN(CCCNc1ccnc2c1c(C)ccc2)CCCNc1ccnc2c1c(C)ccc2
InChi: 1S/C27H33N5/c1-20-8-4-10-22-26(20)24(12-16-30-22)28-14-6-18-32(3)19-7-15-29-25-13-17-31-23-11-5-9-21(2)27(23)25/h4-5,8-13,16-17H,6-7,14-15,18-19H2,1-3H3,(H,28,30)(H,29,31)
InChiKey: PPNWPLIDAKUMDO-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.00725879	0.560827	0.560827
Mycobacterium tuberculosis	Probable zinc metalloprotease Zmp1	0.00725879	0.560827	0.5
Schistosoma mansoni	family M13 non-peptidase homologue (M13 family)	0.00273901	0.131418	0.131418
Trypanosoma cruzi	sterol 24-c-methyltransferase, putative	0.00879579	0.706853	1
Schistosoma mansoni	unc-13 (munc13)	0.00143767	0.00778143	0.00778143
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.00711373	0.547046	0.547046
Trichomonas vaginalis	AGC family protein kinase	0.00186075	0.0479773	0.00758311
Echinococcus granulosus	acetylcholinesterase	0.00654868	0.493362	0.493362
Loa Loa (eye worm)	aspartic protease BmAsp-1	0.00168184	0.0309793	0.0381697
Trichomonas vaginalis	AGC family protein kinase	0.00186075	0.0479773	0.00758311
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.00168184	0.0309793	0.0309793
Schistosoma mansoni	hypothetical protein	0.00145082	0.00903088	0.00903088
Schistosoma mansoni	serine/threonine protein kinase	0.00329842	0.184566	0.184566
Schistosoma mansoni	serine/threonine kinase	0.00186075	0.0479773	0.0479773
Schistosoma mansoni	atypical protein kinase C	0.00317638	0.172971	0.172971
Loa Loa (eye worm)	hypothetical protein	0.0085829	0.686627	0.845995
Schistosoma mansoni	serine/threonine protein kinase	0.00186075	0.0479773	0.0479773
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.00145082	0.00903088	0.00903088
Toxoplasma gondii	peptidase family M13 protein	0.00725879	0.560827	1
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.0056375	0.406794	0.721104
Trichomonas vaginalis	AGC family protein kinase	0.00186075	0.0479773	0.00758311
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.00273901	0.131418	0.131418
Echinococcus granulosus	methionyl aminopeptidase 2	0.0056375	0.406794	0.406794
Schistosoma mansoni	serine/threonine protein kinase	0.0118813	1	1
Echinococcus multilocularis	acetylcholinesterase	0.00654868	0.493362	0.493362
Onchocerca volvulus		0.00451977	0.300602	0.733864
Loa Loa (eye worm)	acetylcholinesterase 1	0.00654868	0.493362	0.607872
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.00186075	0.0479773	0.059113
Schistosoma mansoni	serine/threonine protein kinase	0.0118813	1	1
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.00186075	0.0479773	0.0479773
Brugia malayi	Hr1 repeat family protein	0.00186075	0.0479773	0.0580117
Schistosoma mansoni	neprilysin	0.00145082	0.00903088	0.00903088
Echinococcus granulosus	Protein kinase C brain isozyme	0.0118813	1	1
Loa Loa (eye worm)	AGC/PKN protein kinase	0.00186075	0.0479773	0.059113
Echinococcus multilocularis	protein kinase c epsilon type	0.00329842	0.184566	0.184566
Echinococcus multilocularis	RNA directed DNA polymerase	0.0085829	0.686627	0.686627
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.00273901	0.131418	0.131418
Trichomonas vaginalis	AGC family protein kinase	0.00186075	0.0479773	0.00758311
Echinococcus multilocularis	acetylcholinesterase	0.00654868	0.493362	0.493362
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.00186075	0.0479773	0.0479773
Trypanosoma brucei	metallo-peptidase, Clan MG, Family M24	0.0056375	0.406794	0.544589
Brugia malayi	Carboxylesterase family protein	0.00654868	0.493362	0.596547
Loa Loa (eye worm)	aspartyl protease 6	0.00168184	0.0309793	0.0381697
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.00186075	0.0479773	0.0479773
Leishmania major	sterol 24-c-methyltransferase, putative	0.00879579	0.706853	1
Leishmania major	sterol 24-c-methyltransferase, putative	0.00879579	0.706853	1
Toxoplasma gondii	methionine aminopeptidase 2, putative	0.0056375	0.406794	0.709288
Plasmodium falciparum	plasmepsin VI	0.00711373	0.547046	1
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.00186075	0.0479773	0.059113
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.00186075	0.0479773	0.059113
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	0.00711373	0.547046	0.97399
Echinococcus granulosus	acetylcholinesterase	0.00654868	0.493362	0.493362
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.0056375	0.406794	0.721104
Trypanosoma cruzi	sterol 24-c-methyltransferase, putative	0.00879579	0.706853	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.00168184	0.0309793	0.0309793
Echinococcus multilocularis	serine:threonine protein kinase N2	0.00186075	0.0479773	0.0479773
Schistosoma mansoni	hypothetical protein	0.00145082	0.00903088	0.00903088
Echinococcus granulosus	protein kinase C gamma type	0.0105657	0.875006	0.875006
Brugia malayi	Pepsin A precursor	0.00168184	0.0309793	0.0374586
Brugia malayi	Peptidase family M13 containing protein	0.00725879	0.560827	0.678123
Trypanosoma brucei	sterol 24-c-methyltransferase, putative	0.00427328	0.277184	0.347875
Schistosoma mansoni	hypothetical protein	0.00145082	0.00903088	0.00903088
Echinococcus multilocularis	carboxylesterase 5A	0.00654868	0.493362	0.493362
Plasmodium falciparum	plasmepsin IV	0.00711373	0.547046	1
Echinococcus multilocularis	methionyl aminopeptidase 2	0.0056375	0.406794	0.406794
Onchocerca volvulus		0.00168184	0.0309793	0.0581383
Schistosoma mansoni	serine/threonine protein kinase	0.00186075	0.0479773	0.0479773
Brugia malayi	aspartic protease BmAsp-2, identical	0.00168184	0.0309793	0.0374586
Echinococcus granulosus	C2 calcium dependent membrane targeting	0.00143767	0.00778143	0.00778143
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.00186075	0.0479773	0.0479773
Giardia lamblia	Methionine aminopeptidase	0.0056375	0.406794	0.5
Plasmodium falciparum	methionine aminopeptidase 2	0.0056375	0.406794	0.728229
Schistosoma mansoni	Nep2 peptidase (M13 family)	0.00273901	0.131418	0.131418
Echinococcus granulosus	RNA directed DNA polymerase	0.0085829	0.686627	0.686627
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.00168184	0.0309793	0.0309793
Echinococcus granulosus	unc 13 munc13	0.00143767	0.00778143	0.00778143
Loa Loa (eye worm)	initiation factor 2-associated protein	0.0056375	0.406794	0.501212
Brugia malayi	Carboxylesterase family protein	0.00654868	0.493362	0.596547
Brugia malayi	Protein kinase domain containing protein	0.00186075	0.0479773	0.0580117
Schistosoma mansoni	memapsin-2 (A01 family)	0.00168184	0.0309793	0.0309793
Loa Loa (eye worm)	hypothetical protein	0.00580797	0.422989	0.521166
Echinococcus multilocularis	C2 calcium dependent membrane targeting	0.00143767	0.00778143	0.00778143
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.00874509	0.702035	0.86498
Trypanosoma brucei	sterol 24-c-methyltransferase, putative	0.00879579	0.706853	1
Toxoplasma gondii	aspartyl protease ASP1	0.00711373	0.547046	0.97399
Loa Loa (eye worm)	hypothetical protein	0.00597059	0.43844	0.540203
Brugia malayi	aspartic protease BmAsp-1, identical	0.00168184	0.0309793	0.0374586
Brugia malayi	Protein kinase domain containing protein	0.00186075	0.0479773	0.0580117
Echinococcus multilocularis	endothelin converting enzyme 1	0.00725879	0.560827	0.560827
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.00186075	0.0479773	0.0479773
Loa Loa (eye worm)	hypothetical protein	0.00580797	0.422989	0.521166
Loa Loa (eye worm)	hypothetical protein	0.00451977	0.300602	0.370373
Trypanosoma brucei	Sterol methyltransferase, putative	0.00879579	0.706853	1
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.00186075	0.0479773	0.059113
Trichomonas vaginalis	AGC family protein kinase	0.00186075	0.0479773	0.00758311
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.00168184	0.0309793	0.0309793
Plasmodium falciparum	plasmepsin II	0.00711373	0.547046	1
Trypanosoma brucei	methionine aminopeptidase 2, putative	0.0056375	0.406794	0.544589
Echinococcus granulosus	NDR protein kinase	0.00186075	0.0479773	0.0479773
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.00168184	0.0309793	0.0309793
Entamoeba histolytica	methionine aminopeptidase, putative	0.0056375	0.406794	1
Schistosoma mansoni	hypothetical protein	0.00145082	0.00903088	0.00903088
Loa Loa (eye worm)	carboxylesterase	0.00654868	0.493362	0.607872
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.0085829	0.686627	0.686627
Echinococcus granulosus	protein kinase c iota type	0.00317638	0.172971	0.172971
Schistosoma mansoni	neprilysin-2 (M13 family)	0.00273901	0.131418	0.131418
Loa Loa (eye worm)	hypothetical protein	0.00597059	0.43844	0.540203
Brugia malayi	Hypothetical zinc metalloproteinase T16A9.4	0.00725879	0.560827	0.678123
Plasmodium falciparum	plasmepsin I	0.00711373	0.547046	1
Brugia malayi	Protein kinase c protein 2	0.0100607	0.827029	1
Schistosoma mansoni	serine/threonine protein kinase	0.00186075	0.0479773	0.0479773
Schistosoma mansoni	methionyl aminopeptidase 2 (M24 family)	0.0056375	0.406794	0.406794
Echinococcus granulosus	carboxylesterase 5A	0.00654868	0.493362	0.493362
Echinococcus granulosus	endothelin converting enzyme 1	0.00725879	0.560827	0.560827
Loa Loa (eye worm)	hypothetical protein	0.00725879	0.560827	0.690997
Echinococcus multilocularis	serine:threonine protein kinase N2	0.00186075	0.0479773	0.0479773
Loa Loa (eye worm)	hypothetical protein	0.00580797	0.422989	0.521166
Loa Loa (eye worm)	hypothetical protein	0.00168184	0.0309793	0.0381697
Brugia malayi	hypothetical protein	0.00168184	0.0309793	0.0374586
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.0056375	0.406794	0.721104
Brugia malayi	Protein kinase domain containing protein	0.00186075	0.0479773	0.0580117
Echinococcus multilocularis	serine threonine protein kinase	0.0105657	0.875006	0.875006
Loa Loa (eye worm)	hypothetical protein	0.00454491	0.30299	0.373315
Schistosoma mansoni	protein kinase C	0.00143767	0.00778143	0.00778143
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.00711373	0.547046	0.547046
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.00711373	0.547046	0.674017
Loa Loa (eye worm)	hypothetical protein	0.00168184	0.0309793	0.0381697
Loa Loa (eye worm)	AGC/AKT protein kinase	0.00186075	0.0479773	0.059113
Brugia malayi	p70 ribosomal S6 kinase beta	0.00186075	0.0479773	0.0580117
Loa Loa (eye worm)	hypothetical protein	0.00186075	0.0479773	0.059113
Brugia malayi	S-adenosyl-methionine cycloartenol-C24-methyltransferase	0.00454491	0.30299	0.36636
Trichomonas vaginalis	AGC family protein kinase	0.00186075	0.0479773	0.00758311
Schistosoma mansoni	cathepsin D (A01 family)	0.00711373	0.547046	0.547046
Echinococcus multilocularis	serine:threonine protein kinase 38	0.00186075	0.0479773	0.0479773
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.00329842	0.184566	0.227404
Loa Loa (eye worm)	hypothetical protein	0.00654868	0.493362	0.607872
Schistosoma mansoni	hypothetical protein	0.00145082	0.00903088	0.00903088
Loa Loa (eye worm)	hypothetical protein	0.00597059	0.43844	0.540203
Echinococcus granulosus	protein kinase c epsilon type	0.00329842	0.184566	0.184566
Schistosoma mansoni	unc-13 (munc13)	0.00143767	0.00778143	0.00778143
Mycobacterium leprae	probable zinc metalloprotease	0.00725879	0.560827	0.5
Plasmodium vivax	methionine aminopeptidase 2, putative	0.0056375	0.406794	0.728229
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.0056375	0.406794	0.721104
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.00168184	0.0309793	0.0309793
Loa Loa (eye worm)	hypothetical protein	0.00597059	0.43844	0.540203
Loa Loa (eye worm)	hypothetical protein	0.00725879	0.560827	0.690997
Echinococcus multilocularis	protein kinase c iota type	0.00317638	0.172971	0.172971
Echinococcus granulosus	serine:threonine protein kinase N2	0.00186075	0.0479773	0.0479773
Loa Loa (eye worm)	hypothetical protein	0.00711373	0.547046	0.674017
Loa Loa (eye worm)	AGC/NDR protein kinase	0.00186075	0.0479773	0.059113
Onchocerca volvulus	Methionine aminopeptidase 2 homolog	0.0056375	0.406794	1
Plasmodium vivax	aspartyl proteinase, putative	0.00711373	0.547046	1
Toxoplasma gondii	AGC kinase	0.00186075	0.0479773	0.0320809
Trypanosoma brucei	sterol 24-c-methyltransferase, putative	0.00879579	0.706853	1
Trichomonas vaginalis	AGC family protein kinase	0.00186075	0.0479773	0.00758311
Loa Loa (eye worm)	hypothetical protein	0.00654868	0.493362	0.607872
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.00186075	0.0479773	0.0479773
Trichomonas vaginalis	AGC family protein kinase	0.00186075	0.0479773	0.00758311
Loa Loa (eye worm)	hypothetical protein	0.00725879	0.560827	0.690997
Schistosoma mansoni	hypothetical protein	0.00145082	0.00903088	0.00903088
Loa Loa (eye worm)	peptidase family M13 containing protein	0.00580797	0.422989	0.521166
Trichomonas vaginalis	AGC family protein kinase	0.00186075	0.0479773	0.00758311
Mycobacterium ulcerans	zinc metalloprotease	0.00725879	0.560827	0.5
Schistosoma mansoni	cathepsin D (A01 family)	0.00711373	0.547046	0.547046
Loa Loa (eye worm)	hypothetical protein	0.00143767	0.00778143	0.00958752
Loa Loa (eye worm)	hypothetical protein	0.00580797	0.422989	0.521166
Echinococcus multilocularis	unc 13 (munc13)	0.00143767	0.00778143	0.00778143
Loa Loa (eye worm)	hypothetical protein	0.00989853	0.811621	1
Brugia malayi	Eukaryotic aspartyl protease family protein	0.00168184	0.0309793	0.0374586
Onchocerca volvulus		0.00168184	0.0309793	0.0581383
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0118813	1	1
Brugia malayi	hypothetical protein	0.00168184	0.0309793	0.0374586
Loa Loa (eye worm)	peptidase family M13 containing protein	0.00580797	0.422989	0.521166
Brugia malayi	initiation factor 2-associated protein.	0.0056375	0.406794	0.491874
Loa Loa (eye worm)	hypothetical protein	0.00597059	0.43844	0.540203
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.00168184	0.0309793	0.0309793
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.00711373	0.547046	0.547046
Plasmodium vivax	plasmepsin IV, putative	0.00711373	0.547046	1
Trichomonas vaginalis	AGC family protein kinase	0.00186075	0.0479773	0.00758311
Loa Loa (eye worm)	hypothetical protein	0.00597059	0.43844	0.540203
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.00654868	0.493362	0.493362
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.00168184	0.0309793	0.0309793
Brugia malayi	protein kinase C II.	0.00329842	0.184566	0.223167
Schistosoma mansoni	serine/threonine protein kinase	0.00186075	0.0479773	0.0479773
Trichomonas vaginalis	AGC family protein kinase	0.00186075	0.0479773	0.00758311
Trypanosoma cruzi	sterol 24-c-methyltransferase, putative	0.00879579	0.706853	1
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	0.00711373	0.547046	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 184.93 nM	Antimalarial activity against asexual erythrocyte stages of chloroquine-sensitive Plasmodium falciparum D10	ChEMBL.	22889556
Ratio IC50 (functional)	= 10.4	Resistant index, ratio of IC50 for chloroquine-resistant Plasmodium falciparum Dd2 to IC50 for chloroquine-sensitive Plasmodium falciparum D10	ChEMBL.	22889556

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	22889556

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: CHEMBL2063625

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 1665794