TDR Targets

Basic information

Technical information

TDR Targets ID: 1167576
Name: N-[4-[[2-methyl-5-(4-methylsulfanylphenyl)-1, 5-dihydro-2,4-benzodiazepin-3-yl]oxymethyl]ph enyl]methanesulfonamide
MW: 481.63 | Formula: C25H27N3O3S2
H donors: 1 H acceptors: 2 LogP: 3.94 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CSc1ccc(cc1)C1N=C(OCc2ccc(cc2)NS(=O)(=O)C)N(Cc2c1cccc2)C
InChi: 1S/C25H27N3O3S2/c1-28-16-20-6-4-5-7-23(20)24(19-10-14-22(32-2)15-11-19)26-25(28)31-17-18-8-12-21(13-9-18)27-33(3,29)30/h4-15,24,27H,16-17H2,1-3H3
InChiKey: DFJHHZAILUSFCZ-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-[4-[[2-methyl-5-[4-(methylthio)phenyl]-1,5-dihydro-2,4-benzodiazepin-3-yl]oxymethyl]phenyl]methanesulfonamide

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
Echinococcus multilocularis	para nitrobenzyl esterase	0.0066	0.0746	0.0746
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0092	0.1092	0.1092
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.0543	0.0543
Treponema pallidum	4'-phosphopantetheinyl transferase	0.0026	0.0214	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.0543	0.0543
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0315	0.4052	1
Toxoplasma gondii	aldehyde dehydrogenase	0.0063	0.0712	0.9346
Onchocerca volvulus		0.0066	0.0746	0.1403
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0034	0.0319	0.0319
Loa Loa (eye worm)	carboxylesterase	0.0066	0.0746	0.1431
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0063	0.0712	0.2675
Brugia malayi	Carboxylesterase family protein	0.039	0.5046	1
Plasmodium vivax	SET domain protein, putative	0.0034	0.0319	1
Brugia malayi	Carboxylesterase family protein	0.0066	0.0746	0.1434
Onchocerca volvulus		0.0066	0.0746	0.1403
Mycobacterium ulcerans	hypothetical protein	0.0166	0.2073	1
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0034	0.0319	0.0319
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0746	0.1431
Brugia malayi	RNA recognition motif domain containing protein	0.0066	0.0748	0.1439
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0034	0.0319	0.0319
Onchocerca volvulus		0.0092	0.1092	0.2541
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0044	0.0459	0.0637
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0066	0.0746	0.0746
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0034	0.0319	0.0319
Onchocerca volvulus		0.0034	0.0325	0.0018
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0746	0.1431
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0066	0.0746	0.2858
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0063	0.0712	0.2675
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0066	0.0747	1
Brugia malayi	hypothetical protein	0.0066	0.0746	0.1434
Loa Loa (eye worm)	hypothetical protein	0.039	0.5046	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0066	0.0746	0.0746
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0051	0.0543	0.1029
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0746	0.1431
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0054	0.0588	0.0358
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0066	0.0746	0.0746
Schistosoma mansoni	cpg binding protein	0.0034	0.0325	0.0325
Echinococcus granulosus	neuroligin	0.0066	0.0746	0.0746
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.0543	0.0543
Echinococcus granulosus	cpg binding protein	0.0036	0.0351	0.0351
Echinococcus multilocularis	acetylcholinesterase	0.039	0.5046	0.5046
Echinococcus multilocularis	microtubule associated protein 2	0.0763	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.0748	0.0748
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0166	0.2073	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0074	0.0849	0.0849
Brugia malayi	Carboxylesterase family protein	0.0066	0.0746	0.1434
Mycobacterium leprae	conserved hypothetical protein	0.0026	0.0214	0.5
Echinococcus granulosus	L aminoadipate semialdehyde	0.0092	0.1092	0.1092
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0051	0.0543	0.1026
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0063	0.0712	0.2675
Onchocerca volvulus		0.0066	0.0746	0.1403
Schistosoma mansoni	cpg binding protein	0.0036	0.0351	0.0351
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.0543	0.0543
Schistosoma mansoni	gliotactin	0.0066	0.0746	0.0746
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0066	0.0746	0.0746
Loa Loa (eye worm)	hypothetical protein	0.039	0.5046	1
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0231	0.2936	0.5795
Wolbachia endosymbiont of Brugia malayi	4'-phosphopantetheinyl transferase	0.0026	0.0214	0.5
Brugia malayi	Carboxylesterase family protein	0.0066	0.0746	0.1434
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0319	0.0581
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0066	0.0746	0.0746
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0149	0.185	0.3871
Chlamydia trachomatis	holo [acyl-carrier protein] synthase	0.0026	0.0214	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.0748	0.0748
Leishmania major	mitochondrial DNA polymerase beta	0.0315	0.4052	1
Trichomonas vaginalis	set domain proteins, putative	0.0263	0.3358	1
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0063	0.0712	0.1296
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0012	0.0028	0.0028
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0066	0.0746	0.2858
Brugia malayi	TAR-binding protein	0.0066	0.0748	0.1439
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.0543	0.0543
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.0748	0.0748
Loa Loa (eye worm)	carboxylesterase	0.039	0.5046	1
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.0748	0.0748
Brugia malayi	Carboxylesterase family protein	0.039	0.5046	1
Echinococcus granulosus	acetylcholinesterase	0.039	0.5046	0.5046
Echinococcus granulosus	acetylcholinesterase	0.039	0.5046	0.5046
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0034	0.0319	0.0319
Echinococcus multilocularis	neuropeptide s receptor	0.055	0.7174	0.7174
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0315	0.4052	1
Onchocerca volvulus		0.0263	0.3358	1
Echinococcus granulosus	histone lysine methyltransferase setb	0.0034	0.0319	0.0319
Echinococcus granulosus	tar DNA binding protein	0.0066	0.0748	0.0748
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0066	0.0748	0.1435
Brugia malayi	CXXC zinc finger family protein	0.0034	0.0325	0.0595
Loa Loa (eye worm)	carboxylesterase	0.0066	0.0746	0.1431
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0066	0.0746	0.2858
Schistosoma mansoni	acetylcholinesterase	0.0066	0.0746	0.0746
Onchocerca volvulus		0.0066	0.0746	0.1403
Echinococcus multilocularis	acetylcholinesterase	0.039	0.5046	0.5046
Echinococcus multilocularis	cpg binding protein	0.0036	0.0351	0.0351
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0034	0.0319	0.0319
Schistosoma mansoni	aldehyde dehydrogenase	0.0063	0.0712	0.0712
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.0543	0.0543
Echinococcus multilocularis	carboxylesterase 5A	0.039	0.5046	0.5046
Loa Loa (eye worm)	TAR-binding protein	0.0066	0.0748	0.1435
Plasmodium falciparum	holo-[acyl-carrier-protein] synthase, putative	0.0026	0.0214	0.5
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0746	0.1431
Schistosoma mansoni	aldehyde dehydrogenase	0.0063	0.0712	0.0712
Loa Loa (eye worm)	hypothetical protein	0.0092	0.1092	0.212
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0063	0.0712	0.2675
Mycobacterium ulcerans	carboxylesterase, LipT	0.0066	0.0746	0.2858
Echinococcus granulosus	neuropeptide s receptor	0.055	0.7174	0.7174
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0034	0.0325	0.0592
Schistosoma mansoni	microtubule-associated protein tau	0.0763	1	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0315	0.4052	1
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0012	0.0028	0.0028
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0092	0.1092	0.2123
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0032	0.0293	0.0293
Echinococcus multilocularis	neuroligin	0.0066	0.0746	0.0746
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0746	0.1431
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.0748	0.0748
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.039	0.5046	0.5046
Onchocerca volvulus		0.0066	0.0746	0.1403
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0063	0.0712	0.0712
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0746	0.1431
Brugia malayi	Carboxylesterase family protein	0.0066	0.0746	0.1434
Brugia malayi	Pre-SET motif family protein	0.0231	0.2936	0.5796
Echinococcus granulosus	neuropeptide receptor A26	0.055	0.7174	0.7174
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0092	0.1092	0.1092
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0149	0.185	0.4262
Echinococcus multilocularis	neuropeptide receptor A26	0.055	0.7174	0.7174
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0066	0.0746	0.0746
Schistosoma mansoni	cpg binding protein	0.0036	0.0351	0.0351
Schistosoma mansoni	BC026374 protein (S09 family)	0.0066	0.0746	0.0746
Brugia malayi	Pre-SET motif family protein	0.0034	0.0319	0.0584
Echinococcus granulosus	BC026374 protein S09 family	0.0066	0.0746	0.0746
Echinococcus granulosus	para nitrobenzyl esterase	0.0066	0.0746	0.0746
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0746	0.1431
Entamoeba histolytica	hypothetical protein	0.0026	0.0214	0.5
Echinococcus multilocularis	tar DNA binding protein	0.0066	0.0748	0.0748
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0066	0.0746	0.0746
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0063	0.0712	0.0712
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.0543	0.0543
Brugia malayi	RNA binding protein	0.0066	0.0748	0.1439
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0034	0.0319	0.197
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0149	0.185	0.4262
Echinococcus granulosus	carboxylesterase 5A	0.039	0.5046	0.5046
Loa Loa (eye worm)	acetylcholinesterase 1	0.039	0.5046	1
Loa Loa (eye worm)	RNA binding protein	0.0066	0.0748	0.1435
Toxoplasma gondii	hypothetical protein	0.0051	0.0546	0.6222

Activities

No activities found for this compound.

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: CHEMBL1195642

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 1167576