TDR Targets

Basic information

Technical information

TDR Targets ID: 310026
Name: 9-(2-bromo-4-propan-2-ylphenyl)-N-butyl-N-eth yl-8-methoxy-2-methylpurin-6-amine
MW: 460.411 | Formula: C22H30BrN5O
H donors: 0 H acceptors: 3 LogP: 6.31 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CCCCN(c1nc(C)nc2c1nc(n2c1ccc(cc1Br)C(C)C)OC)CC
InChi: 1S/C22H30BrN5O/c1-7-9-12-27(8-2)20-19-21(25-15(5)24-20)28(22(26-19)29-6)18-11-10-16(14(3)4)13-17(18)23/h10-11,13-14H,7-9,12H2,1-6H3
InChiKey: GJKNIAQOFDDUTO-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

9-(2-bromo-4-isopropyl-phenyl)-N-butyl-N-ethyl-8-methoxy-2-methyl-purin-6-amine
9-(2-bromo-4-isopropylphenyl)-N-butyl-N-ethyl-8-methoxy-2-methyl-6-purinamine
9-(2-bromo-4-propan-2-yl-phenyl)-N-butyl-N-ethyl-8-methoxy-2-methyl-purin-6-amine
[9-(2-bromo-4-isopropyl-phenyl)-8-methoxy-2-methyl-purin-6-yl]-butyl-ethyl-amine

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
Schistosoma japonicum	IPR001879,Hormone receptor, extracellular,domain-containing	Get druggable targets OG5_130760	All targets in OG5_130760
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
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
Giardia lamblia	Histone acetyltransferase GCN5	0.0033	0	0.5
Echinococcus granulosus	aminopeptidase N	0.0051	0.0191	0.0178
Brugia malayi	hypothetical protein	0.0439	0.4403	1
Trypanosoma cruzi	puromycin-sensitive aminopeptidase-like protein, putative	0.0051	0.0191	1
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0091	0.0633	0.8342
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0191	0.0178
Loa Loa (eye worm)	aminopeptidase N	0.0051	0.0191	0.0178
Plasmodium vivax	glutathione reductase, putative	0.004	0.0076	0.271
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0051	0.0191	0.0178
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0119	0.0937	0.0925
Loa Loa (eye worm)	thioredoxin reductase	0.004	0.0076	0.0063
Toxoplasma gondii	aminopeptidase N, putative	0.0051	0.0191	1
Entamoeba histolytica	aminopeptidase, putative	0.0051	0.0191	1
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0051	0.0191	0.0178
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0051	0.0191	0.0178
Toxoplasma gondii	aminopeptidase N protein	0.0051	0.0191	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0294	0.2827	0.641
Plasmodium falciparum	M1-family alanyl aminopeptidase, putative	0.0051	0.0191	1
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0051	0.0191	0.0178
Brugia malayi	latrophilin 2 splice variant baaae	0.0074	0.0445	0.0984
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.0051	0.0191	1
Mycobacterium tuberculosis	Probable reductase	0.0091	0.0633	0.8342
Echinococcus multilocularis	leukotriene A 4 hydrolase	0.0954	1	1
Schistosoma mansoni	hypothetical protein	0.0169	0.147	0.1459
Brugia malayi	TATA binding protein associated factor	0.0051	0.0191	0.0406
Plasmodium falciparum	thioredoxin reductase	0.004	0.0076	0.3958
Plasmodium falciparum	M1-family alanyl aminopeptidase	0.0051	0.0191	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0219	0.2023	0.2013
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0091	0.0633	0.8342
Brugia malayi	hypothetical protein	0.0051	0.0191	0.0406
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.0051	0.0191	1
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0051	0.0191	0.0178
Trypanosoma cruzi	Aminopeptidase M1, putative	0.0051	0.0191	1
Toxoplasma gondii	aminopeptidase n, putative	0.0051	0.0191	1
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0051	0.0191	1
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0445	0.0433
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0036	0.0033	0.002
Echinococcus granulosus	geminin	0.0169	0.147	0.1459
Brugia malayi	Peptidase family M1 containing protein	0.0051	0.0191	0.0406
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0108	0.0817	0.0805
Schistosoma mansoni	hypothetical protein	0.0074	0.0445	0.0433
Schistosoma mansoni	cytosol alanyl aminopeptidase (M01 family)	0.0051	0.0191	0.0178
Loa Loa (eye worm)	glutathione reductase	0.004	0.0076	0.0063
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0051	0.0191	0.0178
Brugia malayi	acetyltransferase, GNAT family protein	0.0123	0.0974	0.2189
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0051	0.0191	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0219	0.2023	0.2013
Onchocerca volvulus		0.0051	0.0191	0.5
Trypanosoma brucei	Aminopeptidase M1, putative	0.0051	0.0191	1
Brugia malayi	hypothetical protein	0.0051	0.0191	0.0406
Trypanosoma brucei	Aminopeptidase M1, putative	0.0051	0.0191	1
Toxoplasma gondii	thioredoxin reductase	0.004	0.0076	0.271
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0102	0.0744	1
Trypanosoma brucei	aminopeptidase, putative	0.0051	0.0191	1
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0191	0.0178
Brugia malayi	Thioredoxin reductase	0.004	0.0076	0.0143
Schistosoma mansoni	aminopeptidase A (M01 family)	0.0051	0.0191	0.0178
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0091	0.0633	0.8342
Brugia malayi	Peptidase family M1 containing protein	0.0051	0.0191	0.0406
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0051	0.0191	0.0178
Plasmodium vivax	M1-family alanyl aminopeptidase, putative	0.0051	0.0191	1
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0102	0.0744	1
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0051	0.0191	0.0178
Trypanosoma brucei	metallo-peptidase, Clan MA(E) Family M1	0.0051	0.0191	1
Plasmodium falciparum	glutathione reductase	0.004	0.0076	0.3958
Echinococcus multilocularis	aminopeptidase N	0.0051	0.0191	0.0178
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0123	0.0974	0.0962
Mycobacterium ulcerans	aminopeptidase N PepN	0.0051	0.0191	0.5
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0051	0.0191	0.0178
Echinococcus multilocularis	geminin	0.0169	0.147	0.1459
Onchocerca volvulus		0.0051	0.0191	0.5
Loa Loa (eye worm)	peptidase family M1 containing protein	0.0051	0.0191	0.0178
Trypanosoma cruzi	metallo-peptidase, Clan MA(E) Family M1	0.0051	0.0191	1
Loa Loa (eye worm)	leukotriene A4 hydrolase	0.0954	1	1
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0102	0.0744	1
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0091	0.0633	0.8342
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0108	0.0817	0.1832
Schistosoma mansoni	hypothetical protein	0.0169	0.147	0.1459
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0051	0.0191	0.0178
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0051	0.0191	0.0178
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.0051	0.0191	1
Brugia malayi	glutathione reductase	0.004	0.0076	0.0143
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0191	0.0178
Trypanosoma cruzi	aminopeptidase, putative	0.0051	0.0191	1
Onchocerca volvulus		0.0051	0.0191	0.5
Mycobacterium tuberculosis	Probable dehydrogenase	0.0091	0.0633	0.8342
Loa Loa (eye worm)	acetyltransferase	0.0123	0.0974	0.0962
Brugia malayi	Peptidase family M1 containing protein	0.0051	0.0191	0.0406
Leishmania major	puromycin-sensitive aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.0051	0.0191	1
Schistosoma mansoni	Tata binding protein associated factor (M01 family)	0.0051	0.0191	0.0178
Echinococcus multilocularis	thioredoxin glutathione reductase	0.004	0.0076	0.0063
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0051	0.0191	0.0178
Trypanosoma cruzi	aminopeptidase, putative	0.0051	0.0191	1
Echinococcus multilocularis	Peptidase M1, membrane alanine aminopeptidase, N terminal	0.0051	0.0191	0.0178
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.0051	0.0191	1
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0123	0.0974	0.0962
Mycobacterium ulcerans	aminopeptidase N PepN	0.0051	0.0191	0.5
Echinococcus granulosus	thioredoxin glutathione reductase	0.004	0.0076	0.0063
Leishmania major	aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.0051	0.0191	1
Plasmodium vivax	M1-family alanyl aminopeptidase, putative	0.0051	0.0191	1
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0051	0.0191	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0102	0.0744	1
Schistosoma mansoni	leukotriene A4 hydrolase (M01 family)	0.0954	1	1
Trypanosoma cruzi	puromycin-sensitive aminopeptidase-like protein, putative	0.0051	0.0191	1
Loa Loa (eye worm)	TATA binding protein associated factor	0.0051	0.0191	0.0178
Loa Loa (eye worm)	hypothetical protein	0.0294	0.2827	0.2818
Plasmodium vivax	thioredoxin reductase, putative	0.004	0.0076	0.271

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 1.5 nM	Binding affinity for transfected human Corticotropin releasing factor receptor expressed in HEK 293E cells using [125I]-TYR-oCRH as the displaced radioligand	ChEMBL.	10230622
Ki (binding)	= 1.5 nM	Binding affinity for transfected human Corticotropin releasing factor receptor expressed in HEK 293E cells using [125I]-TYR-oCRH as the displaced radioligand	ChEMBL.	10230622

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: 10479355

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 310026