TDR Targets

Basic information

Technical information

TDR Targets ID: 286330
Name: 1-[3-bromo-4-[[4-[butyl(ethyl)amino]-6-methyl pyrimidin-2-yl]-ethylamino]phenyl]ethanone
MW: 433.385 | Formula: C21H29BrN4O
H donors: 0 H acceptors: 3 LogP: 5.43 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CCCCN(c1cc(C)nc(n1)N(c1ccc(cc1Br)C(=O)C)CC)CC
InChi: 1S/C21H29BrN4O/c1-6-9-12-25(7-2)20-13-15(4)23-21(24-20)26(8-3)19-11-10-17(16(5)27)14-18(19)22/h10-11,13-14H,6-9,12H2,1-5H3
InChiKey: LVCIPIXTPJVZBL-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

1-[3-bromo-4-[[4-[butyl(ethyl)amino]-6-methyl-pyrimidin-2-yl]-ethyl-amino]phenyl]ethanone
1-[3-bromo-4-[[4-[butyl(ethyl)amino]-6-methyl-2-pyrimidinyl]-ethylamino]phenyl]ethanone
1-[3-bromo-4-[[4-(butyl-ethylamino)-6-methylpyrimidin-2-yl]-ethylamino]phenyl]ethanone
1-[3-bromo-4-[[4-(butyl-ethyl-amino)-6-methyl-pyrimidin-2-yl]-ethyl-amino]phenyl]ethanone
1-[3-bromo-4-[[4-(butyl-ethylamino)-6-methyl-2-pyrimidinyl]-ethylamino]phenyl]ethanone

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	corticotropin releasing hormone receptor 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_130760	All targets in OG5_130760
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	Get druggable targets OG5_130760	All targets in OG5_130760
Schistosoma japonicum	IPR001879,Hormone receptor, extracellular,domain-containing	Get druggable targets OG5_130760	All targets in OG5_130760
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	Get druggable targets OG5_130760	All targets in OG5_130760
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	Get druggable targets OG5_130760	All targets in OG5_130760

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	pigment dispersing factor receptor c	corticotropin releasing hormone receptor 1	444 aa	445 aa	25.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0118	0.3097	1
Entamoeba histolytica	cysteine proteinase, putative	0.0118	0.3097	1
Onchocerca volvulus		0.0118	0.3097	1
Onchocerca volvulus		0.0118	0.3097	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0118	0.3097	1
Brugia malayi	Cathepsin L-like precursor	0.0079	0.0999	0.0999
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0118	0.3097	0.3967
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0118	0.3097	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0118	0.3097	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0118	0.3097	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0079	0.0999	0.3182
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0118	0.3097	1
Toxoplasma gondii	cathepsin CPL	0.0118	0.3097	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0118	0.3097	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0118	0.3097	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0118	0.3097	1
Brugia malayi	Cathepsin L-like precursor	0.0118	0.3097	0.3097
Trypanosoma cruzi	cysteine peptidase, putative	0.0118	0.3097	1
Leishmania major	cathepsin L-like protease	0.0118	0.3097	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0118	0.3097	1
Loa Loa (eye worm)	fibroinase	0.0118	0.3097	0.3097
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0118	0.3097	0.3967
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0118	0.3097	1
Brugia malayi	Papain family cysteine protease containing protein	0.0061	0.0019	0.0019
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0118	0.3097	0.3967
Trypanosoma cruzi	cysteine peptidase, putative	0.0118	0.3097	1
Brugia malayi	Cathepsin L-like precursor	0.0118	0.3097	0.3097
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0118	0.3097	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0118	0.3097	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0079	0.0999	0.3182
Entamoeba histolytica	cysteine proteinase, putative	0.0079	0.0999	0.3182
Echinococcus multilocularis	cathepsin L cysteine protease	0.0118	0.3097	0.3967
Onchocerca volvulus		0.0118	0.3097	1
Brugia malayi	Cathepsin L-like precursor	0.0079	0.0999	0.0999
Onchocerca volvulus	Cathepsin F homolog	0.0118	0.3097	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0118	0.3097	1
Onchocerca volvulus		0.0118	0.3097	1
Leishmania major	cysteine peptidase A (CPA)	0.0118	0.3097	0.5
Loa Loa (eye worm)	hypothetical protein	0.0245	1	1
Plasmodium vivax	vivapain-2	0.0118	0.3097	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0079	0.0999	0.3182
Brugia malayi	Cathepsin L-like precursor	0.0118	0.3097	0.3097
Onchocerca volvulus		0.0118	0.3097	1
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0999	0.0999
Echinococcus multilocularis	cysteine protease	0.0118	0.3097	0.3967
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0118	0.3097	0.3097
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0118	0.3097	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0118	0.3097	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0118	0.3097	1
Plasmodium vivax	vivapain-2	0.0118	0.3097	1
Loa Loa (eye worm)	hypothetical protein	0.0118	0.3097	0.3097
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0118	0.3097	1
Loa Loa (eye worm)	ctsf protein	0.0118	0.3097	0.3097
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0118	0.3097	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0118	0.3097	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0204	0.7778	1
Leishmania major	cathepsin L-like protease	0.0118	0.3097	0.5
Brugia malayi	cathepsin L-like precursor	0.0079	0.0999	0.0999
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0118	0.3097	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0118	0.3097	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0118	0.3097	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0118	0.3097	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0118	0.3097	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0118	0.3097	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0118	0.3097	1
Leishmania major	cathepsin L-like protease	0.0118	0.3097	0.5
Echinococcus granulosus	cathepsin l1	0.0118	0.3097	0.3967
Onchocerca volvulus		0.0118	0.3097	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0118	0.3097	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0118	0.3097	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0079	0.0999	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0118	0.3097	1
Loa Loa (eye worm)	cysteine protease	0.0118	0.3097	0.3097
Echinococcus granulosus	cathepsin l1	0.0079	0.0999	0.1262
Leishmania major	cathepsin L-like protease	0.0118	0.3097	0.5
Brugia malayi	Papain family cysteine protease containing protein	0.0061	0.0019	0.0019
Brugia malayi	Cathepsin L-like precursor	0.0118	0.3097	0.3097
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0118	0.3097	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0118	0.3097	0.3097
Leishmania major	cathepsin L-like protease	0.0118	0.3097	0.5
Echinococcus multilocularis	cathepsin L cysteine protease	0.0118	0.3097	0.3967
Leishmania major	cathepsin L-like protease	0.0118	0.3097	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.0118	0.3097	1
Brugia malayi	Cathepsin L-like precursor	0.0118	0.3097	0.3097
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0118	0.3097	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0118	0.3097	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0118	0.3097	1
Onchocerca volvulus	Cathepsin L homolog	0.0118	0.3097	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0118	0.3097	1
Entamoeba histolytica	cysteine proteinase, putative	0.0118	0.3097	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0118	0.3097	0.3967
Onchocerca volvulus		0.0118	0.3097	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0118	0.3097	1
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0999	0.0999
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0118	0.3097	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0118	0.3097	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0118	0.3097	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0204	0.7778	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0118	0.3097	1
Onchocerca volvulus	Cathepsin L homolog	0.0118	0.3097	1
Leishmania major	cathepsin L-like protease	0.0118	0.3097	0.5
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0999	0.0999
Brugia malayi	Cathepsin L-like precursor	0.0118	0.3097	0.3097
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0118	0.3097	1
Leishmania major	cathepsin L-like protease	0.0118	0.3097	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0118	0.3097	1
Entamoeba histolytica	cysteine protease, putative	0.0118	0.3097	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0118	0.3097	1
Brugia malayi	Papain family cysteine protease containing protein	0.0118	0.3097	0.3097
Echinococcus multilocularis	cysteine protease	0.0118	0.3097	0.3967
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0079	0.0999	0.0999

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 8 nM	Binding affinity for human recombinant corticotropin releasing factor receptor 1	ChEMBL.	10072679
Ki (binding)	= 8 nM	Binding affinity for human recombinant corticotropin releasing factor receptor 1	ChEMBL.	10072679

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

PubChem: 10622647

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 286330