TDR Targets

Basic information

Technical information

TDR Targets ID: 434964
Name: N-(2-benzyl-1,3-benzoxazol-5-yl)-4-tert-butyl benzamide
MW: 384.47 | Formula: C25H24N2O2
H donors: 1 H acceptors: 2 LogP: 6.23 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1ccc(cc1)C(C)(C)C)Nc1ccc2c(c1)nc(o2)Cc1ccccc1
InChi: 1S/C25H24N2O2/c1-25(2,3)19-11-9-18(10-12-19)24(28)26-20-13-14-22-21(16-20)27-23(29-22)15-17-7-5-4-6-8-17/h4-14,16H,15H2,1-3H3,(H,26,28)
InChiKey: MTURDHFQTNRLEO-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

N-(2-benzyl-1,3-benzoxazol-5-yl)-4-tert-butyl-benzamide
4-tert-butyl-N-[2-(phenylmethyl)-1,3-benzoxazol-5-yl]benzamide
N-[2-(benzyl)-1,3-benzoxazol-5-yl]-4-tert-butyl-benzamide
AIDS-222965
AIDS222965
N-(2-Benzyl-benzooxazol-5-yl)-4-tert-butyl-benzamide

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Trypanosoma brucei	unspecified product	0.0019	0.0436	0.1763
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0436	0.1763
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0436	0.1763
Echinococcus multilocularis	carboxylesterase 5A	0.0066	0.3904	1
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0019	0.0436	0.0576
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0016	0.0224	0.0906
Loa Loa (eye worm)	thioredoxin reductase	0.0047	0.2471	0.5869
Loa Loa (eye worm)	hypothetical protein	0.0066	0.3904	1
Mycobacterium tuberculosis	Probable reductase	0.0106	0.6877	0.8837
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0016	0.0224	0.0906
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0436	0.1763
Echinococcus granulosus	dna polymerase kappa	0.0019	0.0436	0.0576
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0016	0.0224	0.5
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0118	0.7753	1
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0106	0.6877	0.8837
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0118	0.7753	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0066	0.3904	0.3765
Brugia malayi	glutathione reductase	0.0047	0.2471	0.6106
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0436	0.1763
Plasmodium vivax	glutathione reductase, putative	0.0047	0.2471	1
Trypanosoma brucei	DNA polymerase eta, putative	0.0019	0.0436	0.1763
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0019	0.0436	0.0217
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0118	0.7753	1
Loa Loa (eye worm)	glutathione reductase	0.0047	0.2471	0.5869
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0016	0.0224	0.5
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0106	0.6877	0.8837
Echinococcus granulosus	dna polymerase eta	0.0019	0.0436	0.0576
Loa Loa (eye worm)	acetylcholinesterase 1	0.0066	0.3904	1
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0.0436	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0019	0.0436	0.0281
Echinococcus granulosus	carboxylesterase 5A	0.0066	0.3904	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0047	0.2471	1
Toxoplasma gondii	thioredoxin reductase	0.0047	0.2471	1
Plasmodium falciparum	glutathione reductase	0.0047	0.2471	1
Loa Loa (eye worm)	hypothetical protein	0.0066	0.3904	1
Leishmania major	DNA polymerase eta, putative	0.0019	0.0436	0.0943
Echinococcus granulosus	acetylcholinesterase	0.0066	0.3904	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0436	0.0943
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0019	0.0436	0.0576
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0016	0.0224	0.0906
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0436	0.1763
Mycobacterium tuberculosis	Probable dehydrogenase	0.0106	0.6877	0.8837
Loa Loa (eye worm)	carboxylesterase	0.0066	0.3904	1
Echinococcus multilocularis	dna polymerase kappa	0.0019	0.0436	0.0576
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0436	0.1763
Trypanosoma cruzi	DNA polymerase eta, putative	0.0019	0.0436	0.0943
Leishmania major	DNA polymerase kappa, putative	0.0019	0.0436	0.0943
Brugia malayi	Carboxylesterase family protein	0.0066	0.3904	1
Plasmodium falciparum	thioredoxin reductase	0.0047	0.2471	1
Brugia malayi	Thioredoxin reductase	0.0047	0.2471	0.6106
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0436	0.1763
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0019	0.0436	0.0943
Echinococcus multilocularis	dna polymerase eta	0.0019	0.0436	0.0576
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0436	0.1763
Schistosoma mansoni	DNA polymerase eta	0.0019	0.0436	0.0217
Leishmania major	trypanothione reductase	0.0047	0.2471	1
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0019	0.0436	0.0281
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0436	0.0943
Echinococcus multilocularis	acetylcholinesterase	0.0066	0.3904	1
Trypanosoma brucei	trypanothione reductase	0.0047	0.2471	1
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0019	0.0436	0.0217
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0436	0.0576
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0436	0.1763
Echinococcus multilocularis	acetylcholinesterase	0.0066	0.3904	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0118	0.7753	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0436	0.0576
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0436	0.1763
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0106	0.6877	0.8837
Brugia malayi	Carboxylesterase family protein	0.0066	0.3904	1
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0047	0.2471	0.2985
Giardia lamblia	DINP protein human, muc B family	0.0019	0.0436	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0436	0.0943
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0436	0.1763
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0047	0.2471	0.6106
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0019	0.0436	1
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0016	0.0224	0.0906
Echinococcus granulosus	thioredoxin glutathione reductase	0.0047	0.2471	0.6106
Echinococcus granulosus	acetylcholinesterase	0.0066	0.3904	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0436	0.1763
Trichomonas vaginalis	DNA polymerase eta, putative	0.0019	0.0436	1
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0.0436	1
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0106	0.6877	0.8837
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0436	0.0943
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0016	0.0224	0.5
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0019	0.0436	0.5
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0436	0.1763
Treponema pallidum	NADH oxidase	0.0016	0.0224	0.5
Plasmodium vivax	thioredoxin reductase, putative	0.0047	0.2471	1

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 25 ug ml-1	Antibacterial activity against Escherichia coli ATCC 23556 after 24 hrs by serial dilution method	ChEMBL.	17337097
MIC (functional)	= 25 ug ml-1	Antibacterial activity against Pseudomonas aeruginosa ATCC 10145 after 24 hrs by serial dilution method	ChEMBL.	17337097
MIC (functional)	= 25 ug ml-1	Antifungal activity against Candida krusei ATCC 6258 after 48 hrs by serial dilution method	ChEMBL.	17337097
MIC (functional)	= 25 ug ml-1	Antifungal activity against Candida glabrata after 48 hrs by serial dilution method	ChEMBL.	17337097
MIC (functional)	= 25 ug ml-1	Antibacterial activity against Escherichia coli ATCC 23556 after 24 hrs by serial dilution method	ChEMBL.	17337097
MIC (functional)	= 50 ug ml-1	Antibacterial activity against Bacillus subtilis ATCC 6633 after 24 hrs by serial dilution method	ChEMBL.	17337097
MIC (functional)	= 50 ug ml-1	Antifungal activity against Candida albicans after 48 hrs by serial dilution method	ChEMBL.	17337097
MIC (functional)	= 50 ug ml-1	Antifungal activity against Candida albicans after 48 hrs by serial dilution method	ChEMBL.	17337097
MIC (functional)	= 200 ug ml-1	Antibacterial activity against Staphylococcus aureus ATCC 25923 after 24 hrs by serial dilution method	ChEMBL.	17337097

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: CHEMBL428571
PubChem: 3013289

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 434964