TDR Targets

Basic information

Technical information

TDR Targets ID: 341201
Name: (2S)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2 -methylpropyl)amino]-3-hydroxy-1-phenylbutan- 2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4- yl)methyl]-2-oxoimidazolidin-1-yl]butanamide
MW: 670.886 | Formula: C33H46N6O5S2
H donors: 3 H acceptors: 6 LogP: 4.08 Rotable bonds: 16
Rule of 5 violations (Lipinski): 2
SMILES: CC(CN(S(=O)(=O)c1ccc(cc1)N)C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(C1=O)Cc1csc(n1)C)C(C)C)O)C
InChi: 1S/C33H46N6O5S2/c1-22(2)18-38(46(43,44)28-13-11-26(34)12-14-28)20-30(40)29(17-25-9-7-6-8-10-25)36-32(41)31(23(3)4)39-16-15-37(33(39)42)19-27-21-45-24(5)35-27/h6-14,21-23,29-31,40H,15-20,34H2,1-5H3,(H,36,41)/t29-,30+,31-/m0/s1
InChiKey: VDVZBQBZEQDPRQ-YPKYBTACSA-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

(2S)-N-[(1S,2R)-3-[(4-aminophenyl)sulfonyl-isobutyl-amino]-1-benzyl-2-hydroxy-propyl]-3-methyl-2-[3-[(2-methylthiazol-4-yl)methyl]-2-oxo-imidazolidin-1-yl]butanamide
(2S)-N-[(1S,2R)-3-[(4-aminophenyl)sulfonyl-isobutylamino]-1-benzyl-2-hydroxypropyl]-3-methyl-2-[3-[(2-methyl-4-thiazolyl)methyl]-2-oxo-1-imidazolidinyl]butanamide
(2S)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenyl-butan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxo-imidazolidin-1-yl]butanamide
(2S)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-[isobutyl(sulfanilyl)amino]propyl]-2-[2-keto-3-[(2-methylthiazol-4-yl)methyl]imidazolidin-1-yl]-3-methyl-butyramide
(2S)-N-[(1S,2R)-3-[(4-aminophenyl)sulfonyl-isobutyl-amino]-2-hydroxy-1-(phenylmethyl)propyl]-3-methyl-2-[3-[(2-methylthiazol-4-yl)methyl]-2-oxo-imidazolidin-1-yl]butanamide
(2S)-N-[(1S,2R)-3-[(4-aminophenyl)sulfonyl-isobutylamino]-2-hydroxy-1-(phenylmethyl)propyl]-3-methyl-2-[3-[(2-methyl-4-thiazolyl)methyl]-2-oxo-1-imidazolidinyl]butanamide
(2S)-N-[(1S,2R)-3-[(4-aminophenyl)sulfonyl-isobutyl-amino]-1-(benzyl)-2-hydroxy-propyl]-2-[2-keto-3-[(2-methylthiazol-4-yl)methyl]imidazolidin-1-yl]-3-methyl-butyramide
1-Imidazolidineacetamide, N-[(1S,2R)-3-[[(4-aminophenyl)sulfonyl](2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-.alpha.-1-methylethyl)-3-[(2-methyl-4-thiazolyl)methyl]-2-oxo-, (.alpha.S)-
AIDS-284382
AIDS284382

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
Loa Loa (eye worm)	trypsin family protein	0.0111	0.6776	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0017	0.0052	0.0222
Schistosoma mansoni	cercarial elastase (S01 family)	0.0111	0.6776	0.6776
Schistosoma mansoni	cercarial elastase (S01 family)	0.0111	0.6776	0.6776
Schistosoma mansoni	cercarial elastase (S01 family)	0.0111	0.6776	0.6776
Brugia malayi	Intermediate filament tail domain containing protein	0.0028	0.0835	0.1232
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0017	0.0052	0.0222
Onchocerca volvulus		0.0111	0.6776	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0111	0.6776	0.6776
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0017	0.0052	0.0222
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0061	0.3192	0.3192
Brugia malayi	Trypsin family protein	0.0111	0.6776	1
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0124	0.7713	1
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0049	0.2339	0.3451
Schistosoma mansoni	intermediate filament proteins	0.0028	0.0835	0.0835
Plasmodium falciparum	thioredoxin reductase	0.0049	0.2339	1
Plasmodium falciparum	glutathione reductase	0.0017	0.0052	0.0222
Plasmodium vivax	thioredoxin reductase, putative	0.0049	0.2339	1
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0017	0.0052	0.0052
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0111	0.6776	0.6776
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0124	0.7713	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0799	0.1179
Plasmodium vivax	glutathione reductase, putative	0.0049	0.2339	1
Leishmania major	trypanothione reductase	0.0049	0.2339	1
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0124	0.7713	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0017	0.0052	0.0222
Loa Loa (eye worm)	hypothetical protein	0.0111	0.6776	1
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0017	0.0052	0.0077
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.0017	0.0052	0.0222
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.0111	0.6776	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0061	0.3192	0.3192
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.0017	0.0052	0.0222
Schistosoma mansoni	cercarial elastase (S01 family)	0.0111	0.6776	0.6776
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0112	0.6822	0.8837
Echinococcus multilocularis	enteropeptidase	0.0111	0.6776	1
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0061	0.3192	0.4711
Schistosoma mansoni	hypothetical protein	0.0111	0.6776	0.6776
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0028	0.0835	0.1232
Onchocerca volvulus		0.0111	0.6776	1
Plasmodium falciparum	thioredoxin reductase	0.0017	0.0052	0.0222
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0017	0.0052	0.0222
Echinococcus granulosus	intermediate filament protein	0.0028	0.0835	0.1232
Mycobacterium tuberculosis	Probable dehydrogenase	0.0112	0.6822	0.8837
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0017	0.0052	0.0077
Mycobacterium ulcerans	hypothetical protein	0.0111	0.6776	1
Echinococcus granulosus	lamin dm0	0.0028	0.0835	0.1232
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0111	0.6776	0.6776
Loa Loa (eye worm)	hypothetical protein	0.0111	0.6776	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0061	0.3192	0.4711
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.0111	0.6776	1
Brugia malayi	hypothetical protein	0.0111	0.6776	1
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.0017	0.0052	0.0222
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.3528	0.3528
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.0017	0.0052	0.0222
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0111	0.6776	0.6776
Brugia malayi	Thioredoxin reductase	0.0049	0.2339	0.3451
Brugia malayi	Trypsin family protein	0.0111	0.6776	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0066	0.3528	0.5206
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0111	0.6776	0.6776
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0017	0.0052	0.5
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0017	0.0052	0.5
Loa Loa (eye worm)	intermediate filament protein	0.0028	0.0835	0.1232
Echinococcus multilocularis	lysine specific demethylase 5A	0.0061	0.3192	0.4711
Echinococcus granulosus	tar DNA binding protein	0.0066	0.3528	0.5206
Schistosoma mansoni	lamin	0.0028	0.0835	0.0835
Loa Loa (eye worm)	TAR-binding protein	0.0066	0.3528	0.5206
Loa Loa (eye worm)	hypothetical protein	0.0111	0.6776	1
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0017	0.0052	0.0222
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.0111	0.6776	1
Toxoplasma gondii	thioredoxin reductase	0.0049	0.2339	1
Brugia malayi	RNA recognition motif domain containing protein	0.0066	0.3528	0.5206
Brugia malayi	intermediate filament protein	0.0028	0.0835	0.1232
Brugia malayi	RNA binding protein	0.0066	0.3528	0.5206
Echinococcus granulosus	transmembrane protease serine 3	0.0111	0.6776	1
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0112	0.6822	0.8837
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0017	0.0052	0.0222
Schistosoma mansoni	jumonji domain containing protein	0.0061	0.3192	0.3192
Loa Loa (eye worm)	hypothetical protein	0.0111	0.6776	1
Brugia malayi	jmjC domain containing protein	0.0061	0.3192	0.4711
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0049	0.2339	0.2985
Schistosoma mansoni	cercarial elastase (S01 family)	0.0111	0.6776	0.6776
Echinococcus granulosus	lamin	0.0028	0.0835	0.1232
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0111	0.6776	0.6776
Echinococcus granulosus	Mastin	0.0111	0.6776	1
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0017	0.0052	0.5
Loa Loa (eye worm)	hypothetical protein	0.0111	0.6776	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0017	0.0052	0.0222
Loa Loa (eye worm)	glutathione reductase	0.0049	0.2339	0.3451
Echinococcus multilocularis	glycoprotein Antigen 5	0.0111	0.6776	1
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0112	0.6822	0.8837
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0111	0.6776	0.6776
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0017	0.0052	0.0222
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.3528	0.3528
Schistosoma mansoni	cercarial elastase (S01 family)	0.0111	0.6776	0.6776
Brugia malayi	Trypsin family protein	0.0111	0.6776	1
Schistosoma mansoni	lamin	0.0028	0.0835	0.0835
Schistosoma mansoni	cercarial elastase (S01 family)	0.0111	0.6776	0.6776
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0017	0.0052	0.5
Mycobacterium tuberculosis	Probable reductase	0.0112	0.6822	0.8837
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0061	0.3192	0.4711
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0017	0.0052	0.0077
Echinococcus multilocularis	lamin	0.0028	0.0835	0.1232
Loa Loa (eye worm)	thioredoxin reductase	0.0049	0.2339	0.3451
Toxoplasma gondii	NADPH-glutathione reductase	0.0017	0.0052	0.0222
Echinococcus multilocularis	musashi	0.0028	0.0835	0.1232
Onchocerca volvulus		0.0111	0.6776	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0049	0.2339	1
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.0111	0.6776	1
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0017	0.0052	0.0222
Onchocerca volvulus		0.0111	0.6776	1
Echinococcus granulosus	thioredoxin glutathione reductase	0.0049	0.2339	0.3451
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.0017	0.0052	0.0222
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0835	0.1232
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0111	0.6776	0.6776
Trichomonas vaginalis	glutathione reductase, putative	0.0017	0.0052	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.3528	0.3528
Brugia malayi	jmjC domain containing protein	0.0061	0.3192	0.4711
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0017	0.0052	0.0222
Echinococcus granulosus	glycoprotein Antigen 5	0.0111	0.6776	1
Echinococcus granulosus	lysine specific demethylase 5A	0.0061	0.3192	0.4711
Onchocerca volvulus		0.0111	0.6776	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0017	0.0052	0.0222
Loa Loa (eye worm)	hypothetical protein	0.0111	0.6776	1
Brugia malayi	glutathione reductase	0.0049	0.2339	0.3451
Brugia malayi	Trypsin family protein	0.0111	0.6776	1
Plasmodium falciparum	glutathione reductase	0.0049	0.2339	1
Schistosoma mansoni	hypothetical protein	0.0111	0.6776	0.6776
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.0017	0.0052	0.0222
Echinococcus multilocularis	lamin dm0	0.0028	0.0835	0.1232
Loa Loa (eye worm)	hypothetical protein	0.0111	0.6776	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0017	0.0052	0.0222
Schistosoma mansoni	cercarial elastase (S01 family)	0.0111	0.6776	0.6776
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0112	0.6822	0.8837
Trichomonas vaginalis	mercuric reductase, putative	0.0017	0.0052	0.5
Mycobacterium tuberculosis	Probable oxidoreductase	0.0124	0.7713	1
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.3528	0.3528
Loa Loa (eye worm)	RNA binding protein	0.0066	0.3528	0.5206
Brugia malayi	TAR-binding protein	0.0066	0.3528	0.5206
Schistosoma mansoni	cercarial elastase (S01 family)	0.0111	0.6776	0.6776
Schistosoma mansoni	cercarial elastase (S01 family)	0.0111	0.6776	0.6776
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0017	0.0052	0.0222
Echinococcus multilocularis	Mastin	0.0111	0.6776	1
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.3528	0.3528
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0017	0.0052	0.0222
Onchocerca volvulus		0.0111	0.6776	1
Brugia malayi	Trypsin-like protease protein 5	0.0111	0.6776	1
Trypanosoma brucei	trypanothione reductase	0.0049	0.2339	1
Treponema pallidum	NADH oxidase	0.0017	0.0052	0.5
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.0111	0.6776	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0111	0.6776	0.6776
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0017	0.0052	0.0222
Echinococcus multilocularis	tar DNA binding protein	0.0066	0.3528	0.5206
Echinococcus multilocularis	transmembrane protease serine 3	0.0111	0.6776	1
Echinococcus granulosus	enteropeptidase	0.0111	0.6776	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.031 uM	Inhibitory concentration of the compound against wild type human immunodeficiency virus	ChEMBL.	15837308
IC50 (functional)	= 0.311 uM	Inhibitory concentration of the compound against resistant (A17) human immunodeficiency virus	ChEMBL.	15837308

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: CHEMBL196663
PubChem: 5278357

Bibliographic References

1 literature reference was 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 341201