TDR Targets

Basic information

Technical information

TDR Targets ID: 1616728
Name: N-(1H-benzimidazol-2-ylmethyl)-4-[5-(4-nitrop henyl)-4,5-dihydro-1,2-oxazol-3-yl]aniline
MW: 413.429 | Formula: C23H19N5O3
H donors: 2 H acceptors: 3 LogP: 4.22 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: [O-][N+](=O)c1ccc(cc1)C1ON=C(C1)c1ccc(cc1)NCc1nc2c([nH]1)cccc2
InChi: 1S/C23H19N5O3/c29-28(30)18-11-7-16(8-12-18)22-13-21(27-31-22)15-5-9-17(10-6-15)24-14-23-25-19-3-1-2-4-20(19)26-23/h1-12,22,24H,13-14H2,(H,25,26)
InChiKey: ZLRDWSSRHRPHAJ-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

4-[3-[4-(1H-benzimidazol-2-ylmethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxybenzeneamine oxide
N-[4-[3-[4-(1H-benzimidazol-2-ylmethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl]-N-oxidohydroxylamine
N-[4-[3-[4-(1H-benzimidazol-2-ylmethylamino)phenyl]-4,5-dihydroisoxazol-5-yl]phenyl]-N-oxido-hydroxylamine
N-(1H-benzimidazol-2-ylmethyl)-4-[5-(4-nitrophenyl)-4,5-dihydroisoxazol-3-yl]aniline
4-[3-[4-(1H-benzimidazol-2-ylmethylamino)phenyl]-4,5-dihydroisoxazol-5-yl]-N-hydroxy-benzeneamine oxide
N-[4-[3-[4-(1H-benzimidazol-2-ylmethylamino)phenyl]-4,5-dihydroisoxazol-5-yl]phenyl]-N-oxidohydroxylamine
4-[3-[4-(1H-benzimidazol-2-ylmethylamino)phenyl]-4,5-dihydroisoxazol-5-yl]-N-hydroxybenzeneamine oxide
1H-benzimidazol-2-ylmethyl-[4-[5-(4-nitrophenyl)-4,5-dihydroisoxazol-3-yl]phenyl]amine
N-[4-[3-[4-(1H-benzimidazol-2-ylmethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl]-N-oxido-hydroxylamine
4-[3-[4-(1H-benzimidazol-2-ylmethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-benzeneamine oxide
2-((4-(5-(4-(Hydroxy(oxido)amino)phenyl)-4,5-dihydro-3-isoxazolyl)anilino)methyl)-1H-benzimidazole
AIDS-140163
AIDS140163
NSC651241
NCI60_017901

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
Entamoeba histolytica	acyl-coA synthetase, putative	0.0025	0.026	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0139	0.4387	0.4123
Mycobacterium tuberculosis	Conserved protein	0.0037	0.0719	0.0903
Brugia malayi	hypothetical protein	0.0156	0.4988	0.4854
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0139	0.4387	0.4098
Brugia malayi	nuclear hormone receptor family member odr-7	0.0139	0.4387	0.4237
Loa Loa (eye worm)	DR-78	0.0139	0.4387	0.4366
Mycobacterium tuberculosis	Probable lipase LipE	0.0037	0.0719	0.0903
Onchocerca volvulus		0.0037	0.0719	0.0472
Schistosoma mansoni	nuclear hormone receptor	0.0139	0.4387	0.4098
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0139	0.4387	0.4237
Brugia malayi	conserved hypotetical protein	0.0139	0.4387	0.4237
Leishmania major	hypothetical protein, conserved	0.0037	0.0719	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0037	0.0719	0.0242
Loa Loa (eye worm)	hypothetical protein	0.0156	0.4988	0.497
Loa Loa (eye worm)	hypothetical protein	0.0139	0.4387	0.4366
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0216	0.7148	0.7138
Onchocerca volvulus		0.0037	0.0719	0.0472
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0018	0.0036	0.5
Onchocerca volvulus		0.0139	0.4387	0.4237
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0025	0.026	0.0326
Loa Loa (eye worm)	hypothetical protein	0.0139	0.4387	0.4366
Mycobacterium tuberculosis	Probable esterase LipL	0.0037	0.0719	0.0903
Mycobacterium tuberculosis	Probable hydrolase	0.0037	0.0719	0.0903
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.0719	0.0242
Brugia malayi	hypothetical protein	0.0139	0.4387	0.4237
Loa Loa (eye worm)	hypothetical protein	0.0139	0.4387	0.4366
Mycobacterium leprae	conserved hypothetical protein	0.0037	0.0719	1
Echinococcus granulosus	histone lysine methyltransferase setb	0.0031	0.0489	0.0043
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0037	0.0719	1
Mycobacterium ulcerans	lipase LipD	0.0037	0.0719	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.026	0.3277
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.0719	0.0242
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0037	0.0719	0.0903
Brugia malayi	hypothetical protein	0.0139	0.4387	0.4237
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0018	0.0036	0.0045
Loa Loa (eye worm)	nuclear hormone receptor	0.0139	0.4387	0.4366
Brugia malayi	Nuclear hormone receptor E75	0.0139	0.4387	0.4237
Loa Loa (eye worm)	hypothetical protein	0.0025	0.026	0.0225
Mycobacterium ulcerans	hypothetical protein	0.0037	0.0719	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0156	0.4988	0.473
Loa Loa (eye worm)	hypothetical protein	0.0156	0.4988	0.497
Brugia malayi	beta-lactamase	0.0037	0.0719	0.0472
Mycobacterium tuberculosis	Conserved protein	0.0037	0.0719	0.0903
Onchocerca volvulus		0.0139	0.4387	0.4237
Schistosoma mansoni	zinc finger protein	0.0139	0.4387	0.4098
Brugia malayi	Nuclear hormone receptor-like 1	0.0156	0.4988	0.4854
Onchocerca volvulus		0.0245	0.8222	0.8174
Brugia malayi	tailless protein	0.0139	0.4387	0.4237
Mycobacterium tuberculosis	Conserved protein	0.0037	0.0719	0.0903
Loa Loa (eye worm)	hypothetical protein	0.0139	0.4387	0.4366
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0719	0.0686
Loa Loa (eye worm)	hypothetical protein	0.0139	0.4387	0.4366
Onchocerca volvulus		0.0037	0.0719	0.0472
Onchocerca volvulus		0.0031	0.0489	0.0236
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0156	0.4988	0.497
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0025	0.026	0.3277
Brugia malayi	nuclear receptor NHR-67	0.0139	0.4387	0.4237
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0139	0.4387	0.4098
Brugia malayi	Nuclear hormone receptor E75	0.0139	0.4387	0.4237
Schistosoma mansoni	nuclear receptor	0.0139	0.4387	0.4098
Brugia malayi	nuclear receptor RXR	0.0156	0.4988	0.4854
Loa Loa (eye worm)	hypothetical protein	0.0139	0.4387	0.4366
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0139	0.4387	0.4123
Loa Loa (eye worm)	hypothetical protein	0.0139	0.4387	0.4366
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0139	0.4387	0.4366
Brugia malayi	beta-lactamase family protein	0.0037	0.0719	0.0472
Mycobacterium leprae	Probable lipase LipE	0.0037	0.0719	1
Plasmodium vivax	hypothetical protein, conserved	0.0037	0.0719	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0025	0.026	0.3277
Mycobacterium ulcerans	hypothetical protein	0.0025	0.026	0.3277
Loa Loa (eye worm)	hypothetical protein	0.0025	0.026	0.0225
Brugia malayi	nuclear hormone receptor	0.0139	0.4387	0.4237
Schistosoma mansoni	nuclear receptor nhr-48	0.0139	0.4387	0.4098
Brugia malayi	nuclear receptor RXR	0.0139	0.4387	0.4237
Schistosoma mansoni	nuclear hormone receptor	0.0139	0.4387	0.4098
Mycobacterium tuberculosis	Probable lipase LipD	0.0037	0.0719	0.0903
Echinococcus granulosus	nuclear receptor nhr 48	0.0139	0.4387	0.4123
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0037	0.0719	0.0903
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0719	0.0686
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0139	0.4387	0.4123
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0719	0.0686
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0025	0.026	0.3277
Loa Loa (eye worm)	hypothetical protein	0.0139	0.4387	0.4366
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0037	0.0719	0.0472
Echinococcus granulosus	beta LACTamase domain containing family member	0.0037	0.0719	0.0284
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.026	0.3277
Brugia malayi	Pre-SET motif family protein	0.0031	0.0489	0.0236
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0719	0.0686
Trichomonas vaginalis	set domain proteins, putative	0.0245	0.8222	1
Echinococcus multilocularis	nuclear receptor nhr 48	0.0139	0.4387	0.4098
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0156	0.4988	0.4752
Loa Loa (eye worm)	hypothetical protein	0.0139	0.4387	0.4366
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0025	0.026	0.3277
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0139	0.4387	0.4098
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0489	0.0455
Brugia malayi	beta-lactamase family protein	0.0037	0.0719	0.0472
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0156	0.4988	0.473
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0719	0.5
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0037	0.0719	0.0903
Toxoplasma gondii	ABC1 family protein	0.0037	0.0719	1
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0139	0.4387	0.4123
Loa Loa (eye worm)	hypothetical protein	0.0139	0.4387	0.4366
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0139	0.4387	0.4098
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0139	0.4387	0.4366
Loa Loa (eye worm)	hypothetical protein	0.0156	0.4988	0.497
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0719	0.0686
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0139	0.4387	0.4098
Loa Loa (eye worm)	hypothetical protein	0.0156	0.4988	0.497
Loa Loa (eye worm)	hypothetical protein	0.0139	0.4387	0.4366
Loa Loa (eye worm)	hypothetical protein	0.0139	0.4387	0.4366
Brugia malayi	hypothetical protein	0.0156	0.4988	0.4854
Mycobacterium ulcerans	beta-lactamase	0.0037	0.0719	1
Schistosoma mansoni	nuclear receptor	0.0139	0.4387	0.4098
Plasmodium falciparum	acyl-CoA synthetase	0.0018	0.0036	0.5
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0139	0.4387	0.4098
Loa Loa (eye worm)	hypothetical protein	0.0156	0.4988	0.497
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0719	0.0686
Trypanosoma brucei	hypothetical protein, conserved	0.0037	0.0719	0.5
Brugia malayi	nuclear receptor NHR-88	0.0139	0.4387	0.4237
Brugia malayi	orphan nuclear receptor NR2E1	0.0139	0.4387	0.4237
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0238	0.7966	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.026	0.3277
Brugia malayi	ecdysone receptor	0.0139	0.4387	0.4237
Loa Loa (eye worm)	beta-lactamase	0.0037	0.0719	0.0686
Brugia malayi	Pre-SET motif family protein	0.0216	0.7148	0.7072
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0156	0.4988	0.473
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0139	0.4387	0.4098
Brugia malayi	Nuclear hormone receptor-like 1	0.0156	0.4988	0.4854
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0025	0.026	0.5
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0139	0.4387	0.4237
Echinococcus granulosus	thyroid hormone receptor alpha	0.0139	0.4387	0.4123
Mycobacterium ulcerans	esterase/lipase LipP	0.0037	0.0719	1
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0139	0.4387	0.4237
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0719	0.5
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0037	0.0719	0.0686
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0025	0.026	0.0326
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0139	0.4387	0.4237
Loa Loa (eye worm)	hypothetical protein	0.0025	0.026	0.0225
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0025	0.026	0.5
Plasmodium vivax	SET domain protein, putative	0.0031	0.0489	0.6636
Loa Loa (eye worm)	hypothetical protein	0.0139	0.4387	0.4366

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-5.044	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.691	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.513	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.477	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.461	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory)	ChEMBL.	No reference

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: CHEMBL1965715

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1616728