TDR Targets

Basic information

Technical information

TDR Targets ID: 81942
Name: 2-amino-6-(3,5-dichlorophenyl)sulfonylbenzoni trile
MW: 327.186 | Formula: C13H8Cl2N2O2S
H donors: 1 H acceptors: 3 LogP: 3.56 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1c(N)cccc1S(=O)(=O)c1cc(Cl)cc(c1)Cl
InChi: 1S/C13H8Cl2N2O2S/c14-8-4-9(15)6-10(5-8)20(18,19)13-3-1-2-12(17)11(13)7-16/h1-6H,17H2
InChiKey: CHUHSBRSLSCCSX-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-(3,5-dichlorophenyl)sulfonyl-benzonitrile
2-azanyl-6-(3,5-dichlorophenyl)sulfonyl-benzenecarbonitrile
2-Amino-6-arylthiobenzonitrile deriv. 3u
6-Amino-2-[(3,5-dichlorophenyl)sulfonyl]benzenecarbonitrile
AIDS-108472
AIDS108472

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Human immunodeficiency virus 1	Human immunodeficiency virus type 1 reverse transcriptase	Starlite/ChEMBL	References
Human immunodeficiency virus 1	Reverse transcriptase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	hypothetical protein	Get druggable targets OG5_139608	All targets in OG5_139608
Trypanosoma brucei	RNA helicase, putative	Get druggable targets OG5_139608	All targets in OG5_139608
Plasmodium yoelii	integrase-related	Get druggable targets OG5_139608	All targets in OG5_139608
Trypanosoma congolense	RNA helicase, putative	Get druggable targets OG5_139608	All targets in OG5_139608

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	Reverse transcriptase	259 aa	227 aa	26.4 %
Candida albicans	ReverseTranscriptase similar to fruit fly Tom element	Reverse transcriptase	259 aa	244 aa	27.9 %
Trypanosoma congolense	Retroviral aspartyl protease/Reverse transcriptase (RNA-dependent DNA polymerase)/RNase H, putative	Reverse transcriptase	259 aa	237 aa	29.1 %
Candida albicans	hypothetical protein	Reverse transcriptase	259 aa	223 aa	29.1 %
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	Reverse transcriptase	259 aa	227 aa	26.4 %
Dictyostelium discoideum	hypothetical protein	Reverse transcriptase	259 aa	245 aa	25.7 %
Dictyostelium discoideum	hypothetical protein	Reverse transcriptase	259 aa	222 aa	22.5 %
Dictyostelium discoideum	hypothetical protein	Reverse transcriptase	259 aa	226 aa	24.3 %
Candida albicans	polyprotein of retrotransposon Tca8	Reverse transcriptase	259 aa	238 aa	26.5 %
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	Reverse transcriptase	259 aa	208 aa	26.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0355	0.0509
Echinococcus multilocularis	protein dispatched 1	0.0055	0.0776	0.1407
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0048	0.0483	0.0461
Schistosoma mansoni	protein farnesyltransferase alpha subunit	0.0158	0.5272	0.5239
Trichomonas vaginalis	synaptic glycoprotein sc2, putative	0.0065	0.1214	0.1534
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.0533	0.0763
Loa Loa (eye worm)	hypothetical protein	0.0065	0.1214	0.1534
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0197	0.698	1
Echinococcus multilocularis	synaptic glycoprotein sc2	0.0065	0.1214	0.2201
Plasmodium falciparum	protein farnesyltransferase subunit alpha	0.0158	0.5272	1
Trichomonas vaginalis	NADPH fad oxidoreductase, putative	0.0069	0.1397	0.1804
Brugia malayi	Hydroxymethylglutaryl-coenzyme A reductase family protein	0.0133	0.4197	0.6012
Mycobacterium ulcerans	hypothetical protein	0.0197	0.698	1
Trypanosoma brucei	3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative	0.0197	0.698	0.6929
Trichomonas vaginalis	protein farnesyltransferase alpha subunit, putative	0.0158	0.5272	0.7492
Leishmania major	cytochrome P450 reductase, putative	0.0069	0.1397	0.1804
Giardia lamblia	Rab geranylgeranyltransferase	0.0158	0.5272	1
Schistosoma mansoni	single-minded	0.005	0.0568	0.0502
Trichomonas vaginalis	conserved hypothetical protein	0.0065	0.1214	0.1534
Echinococcus multilocularis	tar DNA binding protein	0.0061	0.1048	0.1901
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0063	0.111	0.1382
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0355	0.0287
Schistosoma mansoni	synaptic glycoprotein sc2 related	0.0065	0.1214	0.1152
Brugia malayi	RNA recognition motif domain containing protein	0.0061	0.1048	0.1502
Trichomonas vaginalis	synaptic glycoprotein sc2, putative	0.0065	0.1214	0.1534
Toxoplasma gondii	hypothetical protein	0.0117	0.3486	0.4943
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0055	0.0776	0.0892
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0061	0.1048	0.1292
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0063	0.111	0.1382
Onchocerca volvulus		0.0041	0.0168	0.0318
Toxoplasma gondii	3-oxo-5-alpha-steroid 4-dehydrogenase	0.0065	0.1214	0.1655
Plasmodium vivax	flavodoxin domain containing protein	0.0069	0.1397	0.2408
Entamoeba histolytica	trans-2,3-enoyl-CoA reductase, putative	0.0065	0.1214	0.1534
Trypanosoma cruzi	NADPH-dependent FMN/FAD containing oxidoreductase, putative	0.0078	0.1784	0.2372
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0776	0.0892
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.1048	0.0985
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0078	0.1784	0.1643
Plasmodium falciparum	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0065	0.1214	0.2048
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0078	0.1784	0.2372
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.1048	0.0985
Entamoeba histolytica	hypothetical protein	0.0065	0.1214	0.1534
Loa Loa (eye worm)	hypothetical protein	0.0168	0.5716	0.8144
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.0078	0.1784	0.3166
Onchocerca volvulus		0.0065	0.1214	0.2292
Echinococcus multilocularis	sterol regulatory element binding protein	0.0055	0.0776	0.1407
Trypanosoma brucei	3-hydroxy-3-methylglutaryl-CoA reductase, putative	0.0133	0.4197	0.4097
Brugia malayi	Protein prenyltransferase alpha subunit repeat containing protein	0.0041	0.0168	0.0241
Mycobacterium ulcerans	formate dehydrogenase H FdhF	0.0078	0.1784	0.2556
Trichomonas vaginalis	protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative	0.0158	0.5272	0.7492
Loa Loa (eye worm)	TAR-binding protein	0.0061	0.1048	0.1292
Brugia malayi	hypoxia-induced factor 1	0.0155	0.5148	0.7375
Echinococcus granulosus	sterol regulatory element binding protein	0.0055	0.0776	0.1407
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0355	0.0644
Brugia malayi	CHE-14 protein	0.0055	0.0776	0.1111
Chlamydia trachomatis	sulfite reductase	0.0048	0.0483	0.5
Giardia lamblia	Hypothetical protein	0.0069	0.1397	0.2408
Leishmania major	3-hydroxy-3-methylglutaryl-CoA reductase	0.0133	0.4197	0.5913
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0355	0.0644
Toxoplasma gondii	3-oxo-5-alpha-steroid 4-dehydrogenase	0.0197	0.698	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0355	0.0644
Echinococcus granulosus	methionine synthase reductase	0.0048	0.0483	0.0875
Plasmodium falciparum	polyprenol reductase, putative	0.0065	0.1214	0.2048
Trichomonas vaginalis	protein farnesyltransferase alpha subunit, putative	0.0158	0.5272	0.7492
Brugia malayi	ecdysteroid receptor	0.0159	0.5296	0.7586
Echinococcus granulosus	3 oxo 5 alpha steroid 4 dehydrogenase C terminal	0.0065	0.1214	0.2201
Brugia malayi	PAS domain containing protein	0.005	0.0568	0.0814
Leishmania major	NADPH-cytochrome p450 reductase-like protein	0.0078	0.1784	0.2372
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0533	0.0535
Leishmania major	p450 reductase, putative	0.0078	0.1784	0.2372
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.1048	0.0985
Schistosoma mansoni	synaptic glycoprotein sc2 related	0.0065	0.1214	0.1152
Brugia malayi	Synaptic glycoprotein SC2	0.0065	0.1214	0.1739
Echinococcus granulosus	hydroxymethylglutaryl coenzyme A reductase	0.0133	0.4197	0.7611
Echinococcus granulosus	Niemann Pick C1 protein	0.0055	0.0776	0.1407
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0355	0.0275
Loa Loa (eye worm)	hypothetical protein	0.0158	0.5272	0.7492
Echinococcus granulosus	synaptic glycoprotein sc2	0.0065	0.1214	0.2201
Entamoeba histolytica	3-oxo-5-alpha-steroid 4-dehydrogenase domain-containing protein	0.0065	0.1214	0.1534
Leishmania major	3-oxo-5-alpha-steroid 4-dehydrogenase-like protein	0.0197	0.698	1
Echinococcus multilocularis	protein prenyltransferase alpha subunit	0.0041	0.0168	0.0305
Giardia lamblia	3-hydroxy-3-methylglutaryl-coenzyme A reductase	0.0063	0.111	0.1845
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0078	0.1784	0.2372
Echinococcus granulosus	geminin	0.0164	0.5514	1
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0078	0.1784	0.1643
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase	0.0133	0.4197	0.5913
Trypanosoma cruzi	p450 reductase, putative	0.0078	0.1784	0.2372
Plasmodium vivax	polyprenol reductase, putative	0.0065	0.1214	0.2048
Echinococcus multilocularis	NADPH cytochrome P450 reductase	0.0078	0.1784	0.3235
Schistosoma mansoni	aryl hydrocarbon receptor	0.005	0.0568	0.0502
Echinococcus multilocularis	geranylgeranyl transferase type 2 subunit alpha	0.0041	0.0168	0.0305
Echinococcus granulosus	protein farnesyltransferase alpha subunit	0.0158	0.5272	0.9561
Trypanosoma brucei	NADPH-cytochrome p450 reductase, putative	0.0078	0.1784	0.1643
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0197	0.698	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0355	0.0644
Brugia malayi	FAD binding domain containing protein	0.0048	0.0483	0.0691
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase, putative	0.0133	0.4197	0.5913
Trichomonas vaginalis	conserved hypothetical protein	0.0055	0.0776	0.0892
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0041	0.0168	0.0099
Loa Loa (eye worm)	RNA binding protein	0.0061	0.1048	0.1292
Trichomonas vaginalis	conserved hypothetical protein	0.0065	0.1214	0.1534
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0065	0.1214	0.1534
Echinococcus granulosus	NADPH cytochrome P450 reductase	0.0078	0.1784	0.3235
Schistosoma mansoni	hypothetical protein	0.0164	0.5514	0.5482
Mycobacterium ulcerans	hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase	0.0133	0.4197	0.6012
Trypanosoma cruzi	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0197	0.698	1
Loa Loa (eye worm)	hypoxia-induced factor 1	0.0155	0.5148	0.731
Loa Loa (eye worm)	prenyltransferase alpha subunit repeat containing protein	0.0158	0.5272	0.7492
Brugia malayi	flavodoxin family protein	0.0078	0.1784	0.2556
Loa Loa (eye worm)	hypothetical protein	0.0159	0.5296	0.7527
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0533	0.0763
Schistosoma mansoni	hydroxymethylglutaryl-CoA reductase (NADPH)	0.0133	0.4197	0.4156
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0355	0.0287
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0078	0.1784	0.2372
Loa Loa (eye worm)	hypothetical protein	0.0197	0.698	1
Toxoplasma gondii	3-oxo-5-alpha-steroid 4-dehydrogenase	0.0065	0.1214	0.1655
Trypanosoma brucei	RNA helicase, putative	0.0267	1	1
Echinococcus granulosus	tar DNA binding protein	0.0061	0.1048	0.1901
Schistosoma mansoni	5-methyl tetrahydrofolate-homocysteine methyltransferase reductase	0.0048	0.0483	0.0416
Schistosoma mansoni	NADPH flavin oxidoreductase	0.0039	0.0096	0.0026
Echinococcus multilocularis	3 oxo 5 alpha steroid 4 dehydrogenase, C terminal	0.0065	0.1214	0.2201
Loa Loa (eye worm)	hypothetical protein	0.0078	0.1784	0.2372
Echinococcus multilocularis	methionine synthase reductase	0.0048	0.0483	0.0875
Echinococcus multilocularis	protein patched	0.0055	0.0776	0.1407
Trichomonas vaginalis	sulfite reductase, putative	0.0078	0.1784	0.2372
Brugia malayi	RNA binding protein	0.0061	0.1048	0.1502
Trypanosoma cruzi	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0197	0.698	1
Plasmodium vivax	prenyltransferase alpha subunit, putative	0.0158	0.5272	1
Schistosoma mansoni	cytochrome P450 reductase	0.0078	0.1784	0.1726
Trypanosoma cruzi	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0065	0.1214	0.1534
Plasmodium falciparum	nitric oxide synthase, putative	0.0078	0.1784	0.3166
Schistosoma mansoni	patched 1	0.0055	0.0776	0.0711
Echinococcus granulosus	Protein patched homolog 1	0.0055	0.0776	0.1407
Echinococcus multilocularis	Niemann Pick C1 protein	0.0055	0.0776	0.1407
Trypanosoma brucei	NADPH-dependent diflavin oxidoreductase 1	0.0078	0.1784	0.1643
Trichomonas vaginalis	protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative	0.0117	0.3486	0.487
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.1048	0.0985
Echinococcus multilocularis	geminin	0.0164	0.5514	1
Entamoeba histolytica	steroid 5-alpha reductase, putative	0.0197	0.698	1
Toxoplasma gondii	hypothetical protein	0.0041	0.0168	0.0142
Echinococcus multilocularis	protein farnesyltransferase alpha subunit	0.0158	0.5272	0.9561
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0197	0.698	1
Entamoeba histolytica	protein farnesyltransferase alpha subunit, putative	0.0158	0.5272	0.7492
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.1048	0.0985
Brugia malayi	TAR-binding protein	0.0061	0.1048	0.1502
Trypanosoma brucei	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0065	0.1214	0.1063
Loa Loa (eye worm)	hypothetical protein	0.0133	0.4197	0.5913
Trichomonas vaginalis	synaptic glycoprotein sc2, putative	0.0065	0.1214	0.1534
Echinococcus granulosus	NADPH dependent diflavin oxidoreductase 1	0.0078	0.1784	0.3235
Schistosoma mansoni	hypothetical protein	0.0164	0.5514	0.5482
Echinococcus multilocularis	hydroxymethylglutaryl coenzyme A reductase	0.0133	0.4197	0.7611
Giardia lamblia	Synaptic glycoprotein SC2	0.0065	0.1214	0.2048
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0063	0.111	0.1382
Giardia lamblia	Nitric oxide synthase, inducible	0.0069	0.1397	0.2408
Loa Loa (eye worm)	hypothetical protein	0.0065	0.1214	0.1534
Onchocerca volvulus	Bile acid receptor homolog	0.0159	0.5296	1
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0055	0.0776	0.0711
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.0533	0.0535
Plasmodium vivax	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0065	0.1214	0.2048
Brugia malayi	Protein prenyltransferase alpha subunit repeat containing protein	0.0158	0.5272	0.7552
Brugia malayi	hypothetical protein	0.0168	0.5716	0.8189
Echinococcus granulosus	geranylgeranyl transferase type 2 subunit alpha	0.0041	0.0168	0.0305
Echinococcus granulosus	protein prenyltransferase alpha subunit	0.0041	0.0168	0.0305
Echinococcus multilocularis	NADPH dependent diflavin oxidoreductase 1	0.0078	0.1784	0.3235
Brugia malayi	FAD binding domain containing protein	0.0078	0.1784	0.2556
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0355	0.0287
Brugia malayi	3-oxo-5-alpha-steroid 4-dehydrogenase 1	0.0197	0.698	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	= 0.07 uM	Inhibitory activity against human immunodeficiency virus type 1 reverse transcriptase (HIV-1 RT)	ChEMBL.	12086483
Activity (binding)	= 0.07 uM	Inhibitory activity against human immunodeficiency virus type 1 reverse transcriptase (HIV-1 RT)	ChEMBL.	12086483
IC50 (binding)	= -7.52	Inhibitory concentration against Reverse transcriptase	ChEMBL.	15916427
IC50 (binding)	= 5.155	Inhibition of HIV1 reverse transcriptase	ChEMBL.	19054595
IC50 (binding)	= 7.52	Inhibition of HIV-1 reverse transcriptase	ChEMBL.	No reference
IC50 (functional)	= 0.0025 uM	Antiviral activity against P236L mutant virus in the HeLa MAGI assay.	ChEMBL.	11384233
IC50 (functional)	= 0.0025 uM	Antiviral activity against P236L mutant virus in the HeLa MAGI assay.	ChEMBL.	11384233
IC50 (functional)	= 0.0062 uM	Antiviral activity against V106A mutant virus in the HeLa MAGI assay.	ChEMBL.	11384233
IC50 (functional)	= 0.0062 uM	Antiviral activity against V106A mutant virus in the HeLa MAGI assay.	ChEMBL.	11384233
IC50 (binding)	= 0.03 uM	Inhibitory activity against HIV-1 reverse transcriptase	ChEMBL.	11384233
IC50 (binding)	= 0.03 uM	Inhibitory activity against HIV-1 reverse transcriptase	ChEMBL.	11384233
IC50 (functional)	= 0.037 uM	Antiviral activity against wild-type HIV-1 in the HeLa MAGI assay.	ChEMBL.	11384233
IC50 (functional)	= 0.037 uM	Antiviral activity against wild-type HIV-1 in the HeLa MAGI assay.	ChEMBL.	11384233
IC50 (functional)	= 0.047 uM	Antiviral activity against V108I mutant virus in the HeLa MAGI assay.	ChEMBL.	11384233
IC50 (functional)	= 0.047 uM	Antiviral activity against V108I mutant virus in the HeLa MAGI assay.	ChEMBL.	11384233
IC50 (functional)	= 0.07 uM	Antiviral activity against HIV-1 infected human MT-4 cells.	ChEMBL.	11384233
IC50 (functional)	= 0.084 uM	Antiviral activity against G190A mutant virus in the HeLa MAGI assay.	ChEMBL.	11384233
IC50 (functional)	= 0.084 uM	Antiviral activity against G190A mutant virus in the HeLa MAGI assay.	ChEMBL.	11384233
IC50 (functional)	= 0.085 uM	Antiviral activity against E138K mutant virus in the HeLa MAGI assay.	ChEMBL.	11384233
IC50 (functional)	= 0.085 uM	Antiviral activity against E138K mutant virus in the HeLa MAGI assay.	ChEMBL.	11384233
IC50 (functional)	= 0.14 uM	Antiviral activity against Y188C mutant virus in the HeLa MAGI assay.	ChEMBL.	11384233
IC50 (functional)	= 0.14 uM	Antiviral activity against Y188C mutant virus in the HeLa MAGI assay.	ChEMBL.	11384233
IC50 (functional)	= 1.8 uM	Antiviral activity against V106A/Y181C mutant virus in the HeLa MAGI assay.	ChEMBL.	11384233
IC50 (functional)	= 1.8 uM	Antiviral activity against V106A/Y181C mutant virus in the HeLa MAGI assay.	ChEMBL.	11384233
IC50 (functional)	= 3.8 uM	Antiviral activity against K103N/P225H mutant virus in the HeLa MAGI assay.	ChEMBL.	11384233
IC50 (functional)	= 3.8 uM	Antiviral activity against K103N/P225H mutant virus in the HeLa MAGI assay.	ChEMBL.	11384233
IC50 (functional)	= 4 uM	Antiviral activity against K103N/V108I mutant virus in the HeLa MAGI assay.	ChEMBL.	11384233
IC50 (functional)	= 4 uM	Antiviral activity against K103N/V108I mutant virus in the HeLa MAGI assay.	ChEMBL.	11384233
IC50 (functional)	= 5.5 uM	Antiviral activity against K103N/L100I mutant virus in the HeLa MAGI assay.	ChEMBL.	11384233
IC50 (functional)	= 5.5 uM	Antiviral activity against K103N/L100I mutant virus in the HeLa MAGI assay.	ChEMBL.	11384233
IC50 (functional)	= 8.3 uM	Antiviral activity against K103N mutant virus in the HeLa MAGI assay.	ChEMBL.	11384233
IC50 (functional)	= 8.3 uM	Antiviral activity against K103N mutant virus in the HeLa MAGI assay.	ChEMBL.	11384233
IC50 (functional)	= 50 uM	Antiviral activity against Y181C mutant virus in the HeLa MAGI assay.	ChEMBL.	11384233
IC50 (functional)	> 50 uM	Antiviral activity against K103N/Y181C mutant virus in the HeLa MAGI assay.	ChEMBL.	11384233
IC50 (functional)	= 50 uM	Antiviral activity against Y181C mutant virus in the HeLa MAGI assay.	ChEMBL.	11384233
IC50 (functional)	> 50 uM	Antiviral activity against K103N/Y181C mutant virus in the HeLa MAGI assay.	ChEMBL.	11384233
IC50 (functional)	= 58 uM	Antiviral activity against V108I/Y181C mutant virus in the HeLa MAGI assay.	ChEMBL.	11384233
IC50 (functional)	= 58 uM	Antiviral activity against V108I/Y181C mutant virus in the HeLa MAGI assay.	ChEMBL.	11384233
IC50 (functional)	> 200 uM	Cell culture cytotoxicity against MT-4 cells.	ChEMBL.	11384233
IC50 (functional)	> 200 uM	Cell culture cytotoxicity against MT-4 cells.	ChEMBL.	11384233
Log IC50 (functional)	= 4.15	Inhibition of HIV1 replication	ChEMBL.	18053727
Log IC50 (binding)	= 7.52	Inhibitory concentration against Reverse transcriptase	ChEMBL.	15916427

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: CHEMBL55951
PubChem: 486349

Bibliographic References

4 literature references were collected for this gene.

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Detailed information for compound 81942