TDR Targets

Basic information

Technical information

TDR Targets ID: 83261
Name: 2-amino-6-(4-chlorophenyl)sulfonylbenzonitril e
MW: 292.741 | Formula: C13H9ClN2O2S
H donors: 1 H acceptors: 3 LogP: 2.93 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1c(N)cccc1S(=O)(=O)c1ccc(cc1)Cl
InChi: 1S/C13H9ClN2O2S/c14-9-4-6-10(7-5-9)19(17,18)13-3-1-2-12(16)11(13)8-15/h1-7H,16H2
InChiKey: MUOQJILAACPVBP-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-amino-6-(4-chlorophenyl)sulfonyl-benzonitrile
2-azanyl-6-(4-chlorophenyl)sulfonyl-benzenecarbonitrile
2-Amino-6-(4-chloro-benzenesulfonyl)-benzonitrile
AIDS-104882
AIDS104882

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
Mycobacterium tuberculosis	Probable hydrolase	0.0035	0.1277	0.1198
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1277	0.1924
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.1277	0.1695
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0532	0.3732
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.1277	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1277	0.1924
Loa Loa (eye worm)	CXXC zinc finger family protein	0.003	0.1034	0.1533
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0019	0.0532	0.3732
Onchocerca volvulus		0.0035	0.1277	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1277	0.1924
Echinococcus granulosus	geminin	0.0171	0.7535	1
Schistosoma mansoni	glutaminyl cyclase (M28 family)	0.0009	0.0089	0.0118
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.1277	1
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0035	0.1277	0.1198
Echinococcus granulosus	glutaminyl peptide cyclotransferase	0.0009	0.0089	0.0118
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.1277	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1277	0.1924
Mycobacterium tuberculosis	Conserved protein	0.0035	0.1277	0.1198
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0056	0.2265	1
Leishmania major	hypothetical protein, conserved	0.0026	0.0866	0.654
Echinococcus multilocularis	endoplasmic reticulum metallopeptidase 1	0.0009	0.0089	0.0118
Brugia malayi	CXXC zinc finger family protein	0.003	0.1034	0.7975
Brugia malayi	nicalin	0.0009	0.0089	0.0089
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0035	0.1277	0.1198
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.1277	1
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0532	0.3732
Schistosoma mansoni	cpg binding protein	0.0031	0.1113	0.1477
Schistosoma mansoni	cpg binding protein	0.003	0.1034	0.1373
Onchocerca volvulus		0.003	0.1034	0.7957
Loa Loa (eye worm)	beta-lactamase	0.0035	0.1277	0.1924
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0532	0.0723
Echinococcus multilocularis	n acetylated alpha linked acidic dipeptidase 2	0.014	0.6126	0.813
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0089	0.0008
Echinococcus granulosus	cpg binding protein	0.0031	0.1113	0.1477
Mycobacterium ulcerans	esterase/lipase LipP	0.0035	0.1277	1
Schistosoma mansoni	ap endonuclease	0.0019	0.0532	0.0707
Echinococcus multilocularis	endoplasmic reticulum metallopeptidase 1	0.0009	0.0089	0.0118
Trichomonas vaginalis	esterase, putative	0.0035	0.1277	1
Schistosoma mansoni	ap endonuclease	0.0019	0.0532	0.0707
Schistosoma mansoni	nicalin (M28 family)	0.0009	0.0089	0.0118
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0532	0.3732
Mycobacterium ulcerans	lipoprotein aminopeptidase LpqL	0.0013	0.0247	0.1329
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.1277	1
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0532	0.3732
Mycobacterium tuberculosis	Conserved protein	0.0035	0.1277	0.1198
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0084	0.0111
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0866	0.654
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0035	0.1277	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.0866	1
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0089	0.0008
Trypanosoma brucei	PAB1-binding protein , putative	0.0026	0.0866	0.654
Toxoplasma gondii	ABC1 family protein	0.0035	0.1277	0.5458
Brugia malayi	hypothetical protein	0.0017	0.0438	0.2999
Mycobacterium leprae	conserved hypothetical protein	0.0035	0.1277	0.5
Plasmodium vivax	ataxin-2 like protein, putative	0.0026	0.0866	0.448
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0019	0.0532	0.3732
Mycobacterium ulcerans	hypothetical protein	0.0035	0.1277	1
Brugia malayi	Peptidase family M28 containing protein	0.0009	0.0089	0.0089
Brugia malayi	leucyl aminopeptidase	0.0009	0.0089	0.0089
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0089	0.0008
Toxoplasma gondii	LsmAD domain-containing protein	0.0026	0.0866	0.357
Brugia malayi	beta-lactamase family protein	0.0035	0.1277	1
Echinococcus granulosus	endoplasmic reticulum metallopeptidase 1	0.0009	0.0089	0.0118
Echinococcus multilocularis	geminin	0.0171	0.7535	1
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.0532	0.5
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.1277	0.1924
Onchocerca volvulus		0.0035	0.1277	1
Mycobacterium ulcerans	beta-lactamase	0.0035	0.1277	1
Toxoplasma gondii	exonuclease III APE	0.0019	0.0532	0.2037
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.1277	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0866	0.654
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0012	0.02	0.0265
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1277	0.1924
Echinococcus multilocularis	cpg binding protein	0.0031	0.1113	0.1477
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.0532	0.0707
Loa Loa (eye worm)	hypothetical protein	0.0143	0.6284	1
Mycobacterium tuberculosis	Conserved protein	0.0035	0.1277	0.1198
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1277	0.1924
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0019	0.0532	0.5
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.1277	0.1695
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.1277	1
Schistosoma mansoni	Fxna peptidase (M28 family)	0.0009	0.0089	0.0118
Brugia malayi	beta-lactamase family protein	0.0035	0.1277	1
Brugia malayi	FXNA	0.0009	0.0089	0.0089
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0012	0.02	0.0265
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.1277	1
Schistosoma mansoni	NAALADASE L peptidase (M28 family)	0.0092	0.3897	0.5171
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0084	0.0111
Brugia malayi	hypothetical protein	0.0026	0.0866	0.6571
Loa Loa (eye worm)	leucyl aminopeptidase	0.0009	0.0089	0.0008
Schistosoma mansoni	hypothetical protein	0.0171	0.7535	1
Schistosoma mansoni	cpg binding protein	0.0031	0.1113	0.1477
Loa Loa (eye worm)	hypothetical protein	0.0095	0.4054	0.6404
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0035	0.1277	0.1198
Schistosoma mansoni	hypothetical protein	0.0171	0.7535	1
Echinococcus granulosus	endoplasmic reticulum metallopeptidase 1	0.0009	0.0089	0.0118
Mycobacterium tuberculosis	Probable lipase LipE	0.0035	0.1277	0.1198
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0866	0.1261
Trypanosoma brucei	hypothetical protein, conserved	0.0035	0.1277	1
Echinococcus multilocularis	glutaminyl peptide cyclotransferase	0.0009	0.0089	0.0118
Mycobacterium ulcerans	lipase LipD	0.0035	0.1277	1
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0019	0.0532	0.3732
Mycobacterium leprae	Probable lipase LipE	0.0035	0.1277	0.5
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0.0532	0.5
Schistosoma mansoni	hypothetical protein	0.0012	0.02	0.0265
Mycobacterium tuberculosis	Probable esterase LipL	0.0035	0.1277	0.1198
Loa Loa (eye worm)	hypothetical protein	0.0131	0.5695	0.905
Brugia malayi	beta-lactamase	0.0035	0.1277	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.1277	1
Mycobacterium tuberculosis	Probable lipoprotein aminopeptidase LpqL	0.0013	0.0247	0.0159
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0532	0.3788
Onchocerca volvulus		0.0035	0.1277	1
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0019	0.0532	0.0447
Schistosoma mansoni	glutaminyl-peptide cyclotransferase-related	0.0009	0.0089	0.0118
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0063	0.2577	0.342
Mycobacterium tuberculosis	Probable lipase LipD	0.0035	0.1277	0.1198
Leishmania major	hypothetical protein, conserved	0.0035	0.1277	1
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.0532	0.0707
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.1277	0.1695
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.0866	1
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0019	0.0532	0.5
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.1277	0.1695

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	= 3 uM	Inhibitory activity against human immunodeficiency virus type 1 reverse transcriptase (HIV-1 RT)	ChEMBL.	12086483
Activity (binding)	= 3 uM	Inhibitory activity against human immunodeficiency virus type 1 reverse transcriptase (HIV-1 RT)	ChEMBL.	12086483
IC50 (functional)	= 3 uM	Antiviral activity against HIV-1 infected human MT-4 cells.	ChEMBL.	11384233
IC50 (functional)	> 5 uM	Cell culture cytotoxicity against MT-4 cells.	ChEMBL.	11384233
IC50 (functional)	> 5 uM	Cell culture cytotoxicity against MT-4 cells.	ChEMBL.	11384233
Log IC50 (functional)	= 2.52	Inhibition of HIV1 replication	ChEMBL.	18053727
NT (binding)		Inhibitory activity of the compound against HIV-1 reverse transcriptase; Not tested	ChEMBL.	11384233
NT (binding)	0	Inhibitory activity of the compound against HIV-1 reverse transcriptase; Not tested	ChEMBL.	11384233

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	11384233

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: CHEMBL433488
PubChem: 483454

Bibliographic References

3 literature references were 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 83261