TDR Targets

Basic information

Technical information

TDR Targets ID: 411170
Name: 2-tert-butyl-5,7-diphenyl-1H-imidazo[4,5-b]py ridine
MW: 327.422 | Formula: C22H21N3
H donors: 1 H acceptors: 2 LogP: 5.75 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: CC(c1nc2c([nH]1)nc(cc2c1ccccc1)c1ccccc1)(C)C
InChi: 1S/C22H21N3/c1-22(2,3)21-24-19-17(15-10-6-4-7-11-15)14-18(23-20(19)25-21)16-12-8-5-9-13-16/h4-14H,1-3H3,(H,23,24,25)
InChiKey: LYZUCUIUVUYBJL-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

2-tert-butyl-5,7-di(phenyl)-1H-imidazo[4,5-b]pyridine

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	adenosine A1 receptor	Starlite/ChEMBL	References
Homo sapiens	adenosine A2a receptor	Starlite/ChEMBL	References
Homo sapiens	adenosine A3 receptor	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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	hypothetical protein	adenosine A1 receptor	326 aa	305 aa	21.0 %
Brugia malayi	follicle stimulating hormone receptor	adenosine A2a receptor	412 aa	336 aa	22.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Trypsin family protein	0.0223	0.0703	0.0707
Onchocerca volvulus		0.1583	0.9949	1
Trichomonas vaginalis	mitotic inducer phosphatase CDC25, putative	0.0491	0.2523	0.5
Trichomonas vaginalis	m-phase inducer phosphatase, putative	0.0491	0.2523	0.5
Onchocerca volvulus		0.0223	0.0703	0.0707
Toxoplasma gondii	PAN domain-containing protein	0.0981	0.5854	1
Brugia malayi	Kringle domain containing protein	0.0507	0.2634	0.2648
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0357	0.1613	0.4713
Onchocerca volvulus		0.136	0.8432	0.8476
Loa Loa (eye worm)	hypothetical protein	0.0491	0.2523	0.2536
Brugia malayi	Trypsin family protein	0.1583	0.9949	1
Brugia malayi	Rhodanese-like domain containing protein	0.0491	0.2523	0.2536
Brugia malayi	hypothetical protein	0.0223	0.0703	0.0707
Brugia malayi	Trypsin-like protease protein 5	0.0223	0.0703	0.0707
Loa Loa (eye worm)	hypothetical protein	0.0223	0.0703	0.0707
Leishmania major	hypothetical protein, conserved	0.0507	0.2634	0.5
Trichomonas vaginalis	mitotic inducer phosphatase CDC25, putative	0.0491	0.2523	0.5
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0227	0.0729	0.0028
Toxoplasma gondii	kringle domain-containing protein	0.0507	0.2634	0.4499
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.0223	0.0703	0.0707
Onchocerca volvulus		0.0223	0.0703	0.0707
Loa Loa (eye worm)	hypothetical protein	0.0223	0.0703	0.0707
Loa Loa (eye worm)	trypsin family protein	0.0223	0.0703	0.0707
Schistosoma mansoni	m-phase inducer phosphatase(cdc25)	0.0491	0.2523	0.1958
Echinococcus granulosus	m phase inducer phosphatasecdc25	0.0491	0.2523	0.9426
Schistosoma mansoni	protein tyrosine phosphatase non-receptor type nt1	0.0357	0.1613	0.0979
Onchocerca volvulus		0.0491	0.2523	0.2536
Echinococcus multilocularis	tissue type plasminogen activator	0.0507	0.2634	1
Plasmodium falciparum	cysteine repeat modular protein 1	0.0507	0.2634	0.5
Entamoeba histolytica	rodhanase-like domain containing protein	0.0491	0.2523	0.5
Onchocerca volvulus		0.0223	0.0703	0.0707
Loa Loa (eye worm)	hypothetical protein	0.0452	0.2263	0.2274
Onchocerca volvulus		0.0223	0.0703	0.0707
Trichomonas vaginalis	cdc25c, putative	0.0491	0.2523	0.5
Loa Loa (eye worm)	hypothetical protein	0.0491	0.2523	0.2536
Trichomonas vaginalis	cdc25b, putative	0.0491	0.2523	0.5
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0357	0.1613	0.1622
Mycobacterium ulcerans	hypothetical protein	0.0223	0.0703	0.5
Brugia malayi	Protein kinase domain containing protein	0.0507	0.2634	0.2648
Loa Loa (eye worm)	hypothetical protein	0.1583	0.9949	1
Loa Loa (eye worm)	hypothetical protein	0.0452	0.2263	0.2274
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.1583	0.9949	0.9945
Brugia malayi	Rhodanese-like domain containing protein	0.0491	0.2523	0.2536
Brugia malayi	Trypsin family protein	0.0223	0.0703	0.0707
Brugia malayi	Trypsin family protein	0.0223	0.0703	0.0707
Schistosoma mansoni	hypothetical protein	0.0507	0.2634	0.2077
Onchocerca volvulus		0.0491	0.2523	0.2536
Echinococcus multilocularis	m phase inducer phosphatase(cdc25)	0.0491	0.2523	0.9426
Loa Loa (eye worm)	hypothetical protein	0.0223	0.0703	0.0707
Trichomonas vaginalis	mitotic inducer phosphatase CDC25, putative	0.0491	0.2523	0.5
Toxoplasma gondii	PAN domain-containing protein	0.0981	0.5854	1
Loa Loa (eye worm)	TK/ROR protein kinase	0.0507	0.2634	0.2648
Entamoeba histolytica	rodhanase-like domain containing protein	0.0491	0.2523	0.5
Trichomonas vaginalis	m-phase inducer phosphatase, putative	0.0491	0.2523	0.5
Onchocerca volvulus		0.0507	0.2634	0.2648
Trichomonas vaginalis	cdc25b, putative	0.0491	0.2523	0.5
Loa Loa (eye worm)	hypothetical protein	0.0223	0.0703	0.0707
Loa Loa (eye worm)	hypothetical protein	0.0223	0.0703	0.0707
Trypanosoma cruzi	hypothetical protein, conserved	0.0507	0.2634	0.5
Onchocerca volvulus		0.0491	0.2523	0.2536
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0357	0.1613	0.4713
Onchocerca volvulus		0.0491	0.2523	0.2536
Onchocerca volvulus		0.0223	0.0703	0.0707
Loa Loa (eye worm)	hypothetical protein	0.1583	0.9949	1
Loa Loa (eye worm)	hypothetical protein	0.0507	0.2634	0.2648
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0507	0.2634	0.5
Echinococcus granulosus	tissue type plasminogen activator	0.0507	0.2634	1
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0357	0.1613	0.1622
Entamoeba histolytica	rodhanase-like domain containing protein	0.0491	0.2523	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 5.5 nM	Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells	ChEMBL.	17300165
Ki (binding)	= 115 nM	Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells	ChEMBL.	17300165
Ki (binding)	= 1055 nM	Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells	ChEMBL.	17300165
Ki (binding)	= 1055 nM	Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells	ChEMBL.	17300165

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: CHEMBL220053
PubChem: 16109434

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 411170