TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 250.383 | Formula: C14H26N4
H donors: 2 H acceptors: 2 LogP: 4.33 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCc1cc(NCC(C)C)nc(n1)NCC(C)C
InChi: 1S/C14H26N4/c1-6-12-7-13(15-8-10(2)3)18-14(17-12)16-9-11(4)5/h7,10-11H,6,8-9H2,1-5H3,(H2,15,16,17,18)
InChiKey: MQGNVQNFJZWUAO-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	estrogen receptor 1	Starlite/ChEMBL	References

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	glutaminase	0.0278	0.8243	0.8243
Schistosoma mansoni	importin beta-1	0.003	0.0678	0.0678
Echinococcus granulosus	importin subunit beta 1	0.003	0.0678	0.0678
Loa Loa (eye worm)	hypothetical protein	0.0098	0.2766	0.2766
Echinococcus multilocularis	snurportin 1	0.0316	0.9389	0.9389
Trypanosoma brucei	importin beta-1 subunit, putative	0.003	0.0678	0.0249
Schistosoma mansoni	hypothetical protein	0.0031	0.0723	0.0723
Trichomonas vaginalis	phosphofructokinase, putative	0.0091	0.2539	0.2196
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0024	0.0507	0.0071
Chlamydia trachomatis	fructose-6-phosphate phosphotransferase	0.0091	0.2539	0.5
Echinococcus multilocularis	importin subunit beta 1	0.003	0.0678	0.0678
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0008	0.0023	0.0023
Plasmodium falciparum	importin beta, putative	0.003	0.0678	0.1132
Toxoplasma gondii	6-phosphofructokinase	0.0091	0.2539	1
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0024	0.0507	0.0071
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0031	0.0723	0.0723
Schistosoma mansoni	hypothetical protein	0.0031	0.0723	0.0723
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0049	0.1261	0.391
Loa Loa (eye worm)	hypothetical protein	0.003	0.0678	0.0678
Loa Loa (eye worm)	acetyltransferase	0.0166	0.4822	0.4822
Toxoplasma gondii	HEAT repeat-containing protein	0.003	0.0678	0.1132
Trichomonas vaginalis	phosphofructokinase, putative	0.0091	0.2539	0.2196
Echinococcus granulosus	Smad4	0.0008	0.0023	0.0023
Toxoplasma gondii	phosphofructokinase domain-containing protein	0.0091	0.2539	1
Loa Loa (eye worm)	MH1 domain-containing protein	0.0008	0.0023	0.0023
Loa Loa (eye worm)	MH2 domain-containing protein	0.0119	0.3385	0.3385
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0049	0.1261	0.1261
Plasmodium vivax	importin-beta 2, putative	0.003	0.0678	0.1132
Trypanosoma brucei	importin beta-1 subunit, putative	0.003	0.0678	0.0249
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0049	0.1261	0.391
Brugia malayi	acetyltransferase, GNAT family protein	0.0166	0.4822	0.4822
Echinococcus multilocularis	GPCR, family 2	0.0031	0.0723	0.0723
Trichomonas vaginalis	importin beta-1, putative	0.0024	0.0507	0.0071
Brugia malayi	MH1 domain containing protein	0.0008	0.0023	0.0023
Trichomonas vaginalis	phosphofructokinase, putative	0.0091	0.2539	0.2196
Echinococcus multilocularis	Smad4	0.0008	0.0023	0.0023
Loa Loa (eye worm)	glutaminase 2	0.0278	0.8243	0.8243
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0049	0.1261	0.0859
Loa Loa (eye worm)	hypothetical protein	0.0067	0.182	0.182
Echinococcus multilocularis	GTP binding nuclear protein Ran	0.0022	0.044	0.044
Echinococcus granulosus	GPCR family 2	0.0031	0.0723	0.0723
Schistosoma mansoni	smad	0.0008	0.0023	0.0023
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0049	0.1261	0.391
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0031	0.0723	0.0723
Loa Loa (eye worm)	GTP-binding nuclear protein RAN/TC4	0.0022	0.044	0.044
Entamoeba histolytica	acetyltransferase, GNAT family	0.0045	0.1137	0.0729
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0166	0.4822	0.4822
Trichomonas vaginalis	6-phosphofructokinase, putative	0.0091	0.2539	0.2196
Brugia malayi	MH1 domain containing protein	0.0008	0.0023	0.0023
Entamoeba histolytica	hypothetical protein	0.0024	0.0507	0.0071
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0031	0.0723	0.0723
Trichomonas vaginalis	phosphofructokinase, putative	0.0091	0.2539	0.2196
Giardia lamblia	Histone acetyltransferase GCN5	0.0045	0.1137	0.3321
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0161	0.468	0.468
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0008	0.0023	0.0023
Plasmodium falciparum	ATP-dependent 6-phosphofructokinase	0.0091	0.2539	1
Schistosoma mansoni	hypothetical protein	0.0316	0.9389	0.9389
Loa Loa (eye worm)	glutaminase	0.0278	0.8243	0.8243
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0008	0.0023	0.0023
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0723	0.0723
Schistosoma mansoni	ran	0.0022	0.044	0.044
Echinococcus granulosus	snurportin 1	0.0316	0.9389	0.9389
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0008	0.0023	0.0023
Brugia malayi	MH2 domain containing protein	0.0008	0.0023	0.0023
Echinococcus granulosus	GTP binding nuclear protein Ran	0.0022	0.044	0.044
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0031	0.0723	0.0723
Schistosoma mansoni	hypothetical protein	0.0067	0.182	0.182
Plasmodium falciparum	ATP-dependent 6-phosphofructokinase	0.0091	0.2539	1
Schistosoma mansoni	ran	0.0022	0.044	0.044
Echinococcus granulosus	mothers against decapentaplegic 5	0.0008	0.0023	0.0023
Brugia malayi	glutaminase DH11.1	0.0278	0.8243	0.8243
Brugia malayi	MH2 domain containing protein	0.0119	0.3385	0.3385
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0023	0.0023
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0098	0.2766	0.2766
Echinococcus multilocularis	smad	0.0008	0.0023	0.0023
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0049	0.1261	0.0859
Chlamydia trachomatis	fructose-6-phosphate phosphotransferase	0.0091	0.2539	0.5
Schistosoma mansoni	hypothetical protein	0.0031	0.0723	0.0723
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0024	0.0507	0.0071
Schistosoma mansoni	hypothetical protein	0.0031	0.0723	0.0723
Leishmania major	importin beta-1 subunit, putative	0.0024	0.0507	0.0071
Loa Loa (eye worm)	Smad1	0.0008	0.0023	0.0023
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0031	0.0723	0.0723
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0098	0.2766	0.2766
Trichomonas vaginalis	phosphofructokinase, putative	0.0091	0.2539	0.2196
Trichomonas vaginalis	phosphofructokinase, putative	0.0091	0.2539	0.2196
Toxoplasma gondii	phosphofructokinase PFKII	0.0091	0.2539	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0119	0.3385	0.3385
Brugia malayi	latrophilin 2 splice variant baaae	0.0067	0.182	0.182
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0166	0.4822	0.4822
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0023	0.0023
Brugia malayi	GTP-binding nuclear protein RAN/TC4	0.0022	0.044	0.044
Trichomonas vaginalis	glutaminase, putative	0.0278	0.8243	0.8162
Echinococcus granulosus	smad	0.0008	0.0023	0.0023
Brugia malayi	RNA, U transporter 1	0.0084	0.2338	0.2338
Plasmodium vivax	6-phosphofructokinase, putative	0.0091	0.2539	1
Plasmodium falciparum	histone acetyltransferase GCN5	0.0045	0.1137	0.3321
Giardia lamblia	Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit	0.0091	0.2539	1
Schistosoma mansoni	Smad4	0.0008	0.0023	0.0023
Brugia malayi	MH2 domain containing protein	0.0008	0.0023	0.0023
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0316	0.9389	0.9389
Brugia malayi	Importin beta-1 subunit	0.003	0.0678	0.0678
Brugia malayi	Latrophilin receptor protein 2	0.0031	0.0723	0.0723
Plasmodium vivax	6-phosphofructokinase, putative	0.0091	0.2539	1
Brugia malayi	Smad1	0.0008	0.0023	0.0023
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0023	0.0023
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0031	0.0723	0.0723
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0098	0.2766	0.2766
Loa Loa (eye worm)	MH2 domain-containing protein	0.0008	0.0023	0.0023
Entamoeba histolytica	pyrophosphate-dependent phosphofructokinase	0.0091	0.2539	0.2196

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 7.3 uM	Antagonist activity at ERalpha in human HEC1 cells assessed as inhibition of estrogen-induced transcriptional activity after 24 hrs by reporter gene assay	ChEMBL.	18785725
Ki (binding)	= 10 uM	Binding affinity to ERalpha assessed as inhibition of fluorescein-labeled nuclear receptor domain of steroid receptor coactivator 3 by TR-FRET assay	ChEMBL.	18785725
Ki (binding)	> 1000 uM	Binding affinity to ERbeta assessed as inhibition of fluorescein-labeled nuclear receptor domain of steroid receptor coactivator 3 by TR-FRET assay	ChEMBL.	18785725
RBA (binding)	< 0.001 %	Displacement of [3H]estradiol from full length purified human ERbeta relative to estradiol	ChEMBL.	18785725
RBA (binding)	< 0.001 %	Displacement of [3H]estradiol from full length purified human ERalpha relative to estradiol	ChEMBL.	18785725

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: CHEMBL484451

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 1187660