TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 440.62 | Formula: C30H36N2O
H donors: 1 H acceptors: 1 LogP: 6.19 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: O=C(C(c1ccc(cc1)C)c1ccc(cc1)C)NCCCN1CCC(CC1)c1ccccc1
InChi: 1S/C30H36N2O/c1-23-9-13-27(14-10-23)29(28-15-11-24(2)12-16-28)30(33)31-19-6-20-32-21-17-26(18-22-32)25-7-4-3-5-8-25/h3-5,7-16,26,29H,6,17-22H2,1-2H3,(H,31,33)
InChiKey: DULYYRLDWDENEO-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	adrenoceptor alpha 1B	Starlite/ChEMBL	References
Homo sapiens	adrenoceptor alpha 1A	Starlite/ChEMBL	References
Homo sapiens	adrenoceptor alpha 1D	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	Alpha-1D adrenergic receptor, putative	Get druggable targets OG5_128924	All targets in OG5_128924
Schistosoma mansoni	amine GPCR	Get druggable targets OG5_128924	All targets in OG5_128924
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Get druggable targets OG5_128924	All targets in OG5_128924

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	cathepsin F (C01 family)	0.0124	0.1556	0.1556
Onchocerca volvulus		0.0124	0.1556	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0124	0.1556	1
Echinococcus granulosus	cathepsin b	0.0157	0.2557	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0124	0.1556	0.6086
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0124	0.1556	0.7312
Leishmania major	cathepsin L-like protease	0.0124	0.1556	0.5
Schistosoma mansoni	cathepsin F (C01 family)	0.0081	0.0283	0.0283
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0081	0.0283	0.1107
Onchocerca volvulus		0.0124	0.1556	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0124	0.1556	0.7312
Brugia malayi	cathepsin L-like precursor	0.0081	0.0283	0.1107
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124	0.1556	0.7312
Entamoeba histolytica	cysteine proteinase, putative	0.0081	0.0283	0.1818
Onchocerca volvulus		0.0124	0.1556	1
Plasmodium vivax	vivapain-2	0.0124	0.1556	0.3698
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0124	0.1556	0.6086
Loa Loa (eye worm)	hypothetical protein	0.0157	0.2557	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0124	0.1556	0.7312
Echinococcus multilocularis	cathepsin L cysteine protease	0.0124	0.1556	0.6086
Trypanosoma cruzi	cruzipain precursor, putative	0.0124	0.1556	0.6086
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0124	0.1556	1
Plasmodium vivax	dipeptidyl aminopeptidase 3, putative	0.0098	0.0807	0.1917
Leishmania major	cathepsin L-like protease	0.0124	0.1556	0.5
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0124	0.1556	0.3698
Loa Loa (eye worm)	cysteine protease	0.0124	0.1556	0.5599
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0124	0.1556	1
Leishmania major	cathepsin L-like protease	0.0124	0.1556	0.5
Brugia malayi	Cathepsin L-like precursor	0.0124	0.1556	0.6086
Brugia malayi	Cathepsin L-like precursor	0.0124	0.1556	0.6086
Plasmodium vivax	vivapain-2	0.0124	0.1556	0.3698
Leishmania major	cathepsin L-like protease	0.0124	0.1556	0.5
Echinococcus multilocularis	cathepsin L cysteine protease	0.0124	0.1556	0.6086
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0157	0.2557	0.2557
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124	0.1556	0.7312
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124	0.1556	0.7312
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0124	0.1556	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0124	0.1556	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0157	0.2557	0.2557
Plasmodium falciparum	dipeptidyl aminopeptidase 3	0.0098	0.0807	0.1917
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0124	0.1556	0.7312
Echinococcus multilocularis	cysteine protease	0.0124	0.1556	0.6086
Echinococcus granulosus	cathepsin l1	0.0081	0.0283	0.1107
Onchocerca volvulus		0.0124	0.1556	1
Brugia malayi	Cathepsin L-like precursor	0.0124	0.1556	0.6086
Echinococcus granulosus	cathepsin b	0.0157	0.2557	1
Onchocerca volvulus	Cathepsin F homolog	0.0124	0.1556	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0124	0.1556	0.3698
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0124	0.1556	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0124	0.1556	1
Brugia malayi	Cathepsin L-like precursor	0.0124	0.1556	0.6086
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124	0.1556	0.7312
Echinococcus multilocularis	cysteine protease	0.0124	0.1556	0.6086
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0124	0.1556	0.5599
Onchocerca volvulus	Cathepsin L homolog	0.0124	0.1556	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0124	0.1556	0.6086
Brugia malayi	Cathepsin L-like precursor	0.0081	0.0283	0.1107
Loa Loa (eye worm)	hypothetical protein	0.0124	0.1556	0.5599
Entamoeba histolytica	cysteine proteinase, putative	0.0124	0.1556	1
Loa Loa (eye worm)	ctsf protein	0.0124	0.1556	0.5599
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0124	0.1556	1
Echinococcus multilocularis	cathepsin b	0.0157	0.2557	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124	0.1556	0.7312
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124	0.1556	0.7312
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0157	0.2557	0.2557
Entamoeba histolytica	cysteine protease, putative	0.0124	0.1556	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0124	0.1556	0.7312
Loa Loa (eye worm)	fibroinase	0.0124	0.1556	0.5599
Leishmania major	cathepsin L-like protease	0.0124	0.1556	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0124	0.1556	0.7312
Plasmodium vivax	dipeptidyl aminopeptidase 1, putative	0.0213	0.4208	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0124	0.1556	0.3698
Leishmania major	cathepsin L-like protease	0.0124	0.1556	0.5
Plasmodium vivax	dipeptidyl aminopeptidase 2, putative	0.0213	0.4208	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0124	0.1556	0.7312
Toxoplasma gondii	preprocathepsin c precursor, putative	0.0213	0.4208	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0157	0.2557	1
Brugia malayi	Cathepsin L-like precursor	0.0081	0.0283	0.1107
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0081	0.0283	0.1107
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124	0.1556	0.7312
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0124	0.1556	0.7312
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124	0.1556	0.7312
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124	0.1556	0.7312
Onchocerca volvulus		0.0124	0.1556	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124	0.1556	0.7312
Trypanosoma cruzi	cysteine peptidase, putative	0.0124	0.1556	0.6086
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0124	0.1556	0.7312
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0081	0.0283	0.133
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0157	0.2557	0.2557
Entamoeba histolytica	cysteine proteinase, putative	0.0124	0.1556	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0143	0.2128	1
Echinococcus granulosus	cathepsin l1	0.0124	0.1556	0.6086
Schistosoma mansoni	dipeptidyl-peptidase I (C01 family)	0.0213	0.4208	0.4208
Giardia lamblia	Dipeptidyl-peptidase I precursor	0.0213	0.4208	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0124	0.1556	0.1556
Toxoplasma gondii	cathepsin CPC1	0.0213	0.4208	1
Plasmodium falciparum	dipeptidyl aminopeptidase 2	0.0213	0.4208	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0124	0.1556	0.6086
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0124	0.1556	1
Onchocerca volvulus		0.0124	0.1556	1
Leishmania major	cathepsin L-like protease	0.0124	0.1556	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0081	0.0283	0.133
Brugia malayi	cathepsin B-like cysteine proteinase	0.0157	0.2557	1
Onchocerca volvulus	Cathepsin L homolog	0.0124	0.1556	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0124	0.1556	1
Leishmania major	cysteine peptidase A (CPA)	0.0124	0.1556	0.5
Brugia malayi	Papain family cysteine protease containing protein	0.0124	0.1556	0.6086
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0124	0.1556	0.5599
Toxoplasma gondii	cathepsin CPL	0.0124	0.1556	0.2204
Onchocerca volvulus		0.0124	0.1556	1
Echinococcus multilocularis	cathepsin b	0.0157	0.2557	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124	0.1556	0.7312
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0124	0.1556	0.6086
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124	0.1556	0.7312
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0124	0.1556	0.7312
Plasmodium falciparum	dipeptidyl aminopeptidase 1	0.0213	0.4208	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124	0.1556	0.7312
Trypanosoma cruzi	cysteine peptidase, putative	0.0124	0.1556	0.6086
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0124	0.1556	0.6086
Leishmania major	cathepsin L-like protease	0.0124	0.1556	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124	0.1556	0.7312
Brugia malayi	Cathepsin L-like precursor	0.0124	0.1556	0.6086
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0124	0.1556	0.7312
Brugia malayi	Cathepsin L-like precursor	0.0124	0.1556	0.6086
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0124	0.1556	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 8.8 nM	Inhibition of binding of [125I]-HEAT to cloned human alpha-1A adrenergic receptor.	ChEMBL.	10937709
Ki (binding)	= 8.8 nM	Inhibition of binding of [125I]-HEAT to cloned human alpha-1A adrenergic receptor.	ChEMBL.	10937709
Ki (binding)	= 34 nM	Inhibition of binding of [125I]-HEAT to cloned human alpha-1B adrenergic receptor.	ChEMBL.	10937709
Ki (binding)	= 34 nM	Inhibition of binding of [125I]-HEAT to cloned human alpha-1B adrenergic receptor.	ChEMBL.	10937709
Ki (binding)	= 230 nM	Inhibition of binding of [125I]-HEAT to cloned human alpha-1D adrenergic receptor.	ChEMBL.	10937709
Ki (binding)	= 230 nM	Inhibition of binding of [125I]-HEAT to cloned human alpha-1D adrenergic receptor.	ChEMBL.	10937709

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: CHEMBL295304

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 60413