TDR Targets

Basic information

Technical information

TDR Targets ID: 147497
Name: [(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] N-[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4 -propan-2-ylpiperazin-1-yl]-3-hydroxy-1-pheny lbutan-2-yl]carbamate
MW: 594.806 | Formula: C30H50N4O6S
H donors: 3 H acceptors: 5 LogP: 3.33 Rotable bonds: 14
Rule of 5 violations (Lipinski): 2
SMILES: O=C(O[C@@H]1CCS(=O)(=O)[C@@H]1C(C)C)N[C@H]([C@@H](CN1CCN(C[C@H]1C(=O)NC(C)(C)C)C(C)C)O)Cc1ccccc1
InChi: 1S/C30H50N4O6S/c1-20(2)27-26(13-16-41(27,38)39)40-29(37)31-23(17-22-11-9-8-10-12-22)25(35)19-34-15-14-33(21(3)4)18-24(34)28(36)32-30(5,6)7/h8-12,20-21,23-27,35H,13-19H2,1-7H3,(H,31,37)(H,32,36)/t23-,24-,25+,26+,27+/m0/s1
InChiKey: OBYKBHXLZYEYIL-OFOQQJIRSA-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

[(2R,3R)-2-isopropyl-1,1-dioxo-thiolan-3-yl] N-[(1S,2R)-1-benzyl-3-[(2S)-2-(tert-butylcarbamoyl)-4-isopropyl-piperazin-1-yl]-2-hydroxy-propyl]carbamate
N-[(1S,2R)-1-benzyl-3-[(2S)-2-[(tert-butylamino)-oxomethyl]-4-isopropyl-1-piperazinyl]-2-hydroxypropyl]carbamic acid [(2R,3R)-2-isopropyl-1,1-dioxo-3-thiolanyl] ester
[(2R,3R)-1,1-dioxo-2-propan-2-yl-thiolan-3-yl] N-[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-propan-2-yl-piperazin-1-yl]-3-hydroxy-1-phenyl-butan-2-yl]carbamate
N-[(1S,2R)-1-benzyl-3-[(2S)-2-(tert-butylcarbamoyl)-4-isopropyl-piperazino]-2-hydroxy-propyl]carbamic acid [(2R,3R)-2-isopropyl-1,1-diketo-thiolan-3-yl] ester
[(2R,3R)-2-isopropyl-1,1-dioxo-thiolan-3-yl] N-[(1S,2R)-3-[(2S)-2-(tert-butylcarbamoyl)-4-isopropyl-piperazin-1-yl]-2-hydroxy-1-(phenylmethyl)propyl]carbamate
N-[(1S,2R)-3-[(2S)-2-[(tert-butylamino)-oxomethyl]-4-isopropyl-1-piperazinyl]-2-hydroxy-1-(phenylmethyl)propyl]carbamic acid [(2R,3R)-2-isopropyl-1,1-dioxo-3-thiolanyl] ester
N-[(1S,2R)-1-(benzyl)-3-[(2S)-2-(tert-butylcarbamoyl)-4-isopropyl-piperazin-1-yl]-2-hydroxy-propyl]carbamic acid [(2R,3R)-2-isopropyl-1,1-diketo-thiolan-3-yl] ester
(2R)-2-Isopropyl-1,1-dioxidotetrahydro-3-thienyl ((1S,2R)-1-benzyl-3-{(2S)-2-[(tert-butylamino)carbonyl]-4-isopropylpiperazin-1-yl}-2-hydroxypropyl)carbamate
AIDS-029828
AIDS029828
1-(2OHPr)-4-Substit-piperazine, thienyl carbamate deriv. 3

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Human immunodeficiency virus 1	Human immunodeficiency virus type 1 protease	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	intracisternal A-particle retropepsin (A02 family)	Get druggable targets OG5_131408	All targets in OG5_131408

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Giardia lamblia	DNA-directed RNA polymerase subunit D	Human immunodeficiency virus type 1 protease	99 aa	90 aa	27.8 %
Candida albicans	dethiobiotin synthetase	Human immunodeficiency virus type 1 protease	99 aa	90 aa	22.2 %
Candida albicans	dethiobiotin synthetase	Human immunodeficiency virus type 1 protease	99 aa	90 aa	22.2 %
Entamoeba histolytica	retroviral aspartyl protease domain-containing protein	Human immunodeficiency virus type 1 protease	99 aa	103 aa	31.1 %
Entamoeba histolytica	retroviral aspartyl protease domain-containing protein	Human immunodeficiency virus type 1 protease	99 aa	103 aa	31.1 %
Trypanosoma brucei	variant surface glycoprotein (VSG), putative	Human immunodeficiency virus type 1 protease	99 aa	80 aa	27.5 %
Echinococcus multilocularis	Chromobox protein 3	Human immunodeficiency virus type 1 protease	99 aa	95 aa	28.4 %
Mycobacterium leprae	Hypothetical protein	Human immunodeficiency virus type 1 protease	99 aa	86 aa	27.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	chromosome transmission fidelity factor, putative	0.0019	0.0021	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0019	0.0021	0.5
Trypanosoma cruzi	PAB1-binding protein , putative	0.0049	0.0221	0.4947
Schistosoma mansoni	DNA ligase IV	0.0019	0.0021	0.0021
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.008	0.0425	0.062
Schistosoma mansoni	topbp1	0.0019	0.0021	0.0021
Echinococcus multilocularis	tar DNA binding protein	0.1053	0.6859	1
Loa Loa (eye worm)	RNA binding protein	0.1053	0.6859	0.858
Brugia malayi	DKFZp564C0469 protein	0.0019	0.0021	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0021	0.0026
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0387	0.2457	0.3582
Loa Loa (eye worm)	hypothetical protein	0.0472	0.3019	0.3776
Toxoplasma gondii	isocitrate dehydrogenase	0.008	0.0425	1
Schistosoma mansoni	hypothetical protein	0.0387	0.2457	0.2457
Echinococcus granulosus	tar DNA binding protein	0.1053	0.6859	1
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0022	0.004	0.0059
Brugia malayi	hypothetical protein	0.0019	0.0021	0.0026
Brugia malayi	hypothetical protein	0.0472	0.3019	0.3776
Schistosoma mansoni	tar DNA-binding protein	0.1053	0.6859	0.6859
Schistosoma mansoni	hypothetical protein	0.0387	0.2457	0.2457
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.008	0.0425	1
Loa Loa (eye worm)	hypothetical protein	0.1225	0.7994	1
Schistosoma mansoni	tar DNA-binding protein	0.1053	0.6859	0.6859
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0021	0.0026
Schistosoma mansoni	tar DNA-binding protein	0.1053	0.6859	0.6859
Brugia malayi	Pax transcription activation domain interacting protein	0.0019	0.0021	0.0026
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.008	0.0425	0.062
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0221	0.0276
Brugia malayi	isocitrate dehydrogenase	0.008	0.0425	0.0532
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.008	0.0425	1
Brugia malayi	hypothetical protein	0.0019	0.0021	0.0026
Onchocerca volvulus		0.0472	0.3019	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0021	0.0026
Loa Loa (eye worm)	transcription factor SMAD2	0.0236	0.1453	0.1818
Schistosoma mansoni	tar DNA-binding protein	0.1053	0.6859	0.6859
Schistosoma mansoni	tar DNA-binding protein	0.1053	0.6859	0.6859
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.008	0.0425	1
Schistosoma mansoni	family A2 unassigned peptidase (A02 family)	0.0278	0.1731	0.1731
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.008	0.0425	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0049	0.0221	0.4947
Entamoeba histolytica	hypothetical protein	0.0019	0.0021	0.5
Trichomonas vaginalis	RNA polymerase II ctd phosphatase, putative	0.0019	0.0021	0.5
Trypanosoma cruzi	PAB1-binding protein , putative	0.0049	0.0221	0.4947
Brugia malayi	RNA binding protein	0.1053	0.6859	0.858
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.1225	0.7994	1
Brugia malayi	hypothetical protein	0.0032	0.0105	0.0131
Plasmodium falciparum	ataxin-2 like protein, putative	0.0049	0.0221	0.4947
Brugia malayi	N-terminal motif family protein	0.0174	0.1047	0.131
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.1053	0.6859	0.858
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0387	0.2457	0.3582
Loa Loa (eye worm)	TAR-binding protein	0.1053	0.6859	0.858
Brugia malayi	latrophilin 2 splice variant baaae	0.0837	0.5431	0.6794
Echinococcus multilocularis	GPCR, family 2	0.0387	0.2457	0.3582
Chlamydia trachomatis	DNA ligase	0.0019	0.0021	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0019	0.0021	0.5
Schistosoma mansoni	hypothetical protein	0.0387	0.2457	0.2457
Echinococcus granulosus	GPCR family 2	0.0387	0.2457	0.3582
Loa Loa (eye worm)	isocitrate dehydrogenase	0.008	0.0425	0.0532
Toxoplasma gondii	isocitrate dehydrogenase	0.008	0.0425	1
Mycobacterium ulcerans	NAD-dependent DNA ligase LigA	0.0019	0.0021	0.5
Brugia malayi	topoisomerase	0.0019	0.0021	0.0026
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.008	0.0425	1
Echinococcus multilocularis	isocitrate dehydrogenase	0.008	0.0425	0.062
Schistosoma mansoni	hypothetical protein	0.0387	0.2457	0.2457
Brugia malayi	RNA recognition motif domain containing protein	0.1053	0.6859	0.858
Trichomonas vaginalis	conserved hypothetical protein	0.0019	0.0021	0.5
Giardia lamblia	Replication factor C, subunit 1	0.0019	0.0021	0.5
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0387	0.2457	0.3582
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.008	0.0425	0.062
Schistosoma mansoni	chromosome transmission fidelity factor	0.0019	0.0021	0.0021
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.008	0.0425	0.5
Trypanosoma brucei	PAB1-binding protein , putative	0.0049	0.0221	0.4947
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.008	0.0425	1
Echinococcus multilocularis	replication factor c subunit 1	0.0019	0.0021	0.003
Schistosoma mansoni	hypothetical protein	0.0022	0.004	0.004
Echinococcus granulosus	nibrin	0.0019	0.0021	0.003
Wolbachia endosymbiont of Brugia malayi	NAD-dependent DNA ligase, Lig	0.0019	0.0021	0.5
Loa Loa (eye worm)	hypothetical protein	0.0174	0.1047	0.131
Toxoplasma gondii	LsmAD domain-containing protein	0.0049	0.0221	0.4947
Brugia malayi	hypothetical protein	0.0049	0.0221	0.0276
Treponema pallidum	DNA ligase (lig)	0.0019	0.0021	0.5
Echinococcus granulosus	replication factor c subunit 1	0.0019	0.0021	0.003
Brugia malayi	Latrophilin receptor protein 2	0.0387	0.2457	0.3073
Plasmodium vivax	ataxin-2 like protein, putative	0.0049	0.0221	0.4947
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0174	0.1047	0.3424
Trichomonas vaginalis	conserved hypothetical protein	0.0019	0.0021	0.5
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.008	0.0425	0.062
Brugia malayi	Calcitonin receptor-like protein seb-1	0.1225	0.7994	1
Brugia malayi	TAR-binding protein	0.1053	0.6859	0.858
Echinococcus multilocularis	nibrin	0.0019	0.0021	0.003
Loa Loa (eye worm)	hypothetical protein	0.0387	0.2457	0.3073
Brugia malayi	ATP dependent DNA ligase C terminal region family protein	0.0019	0.0021	0.0026
Brugia malayi	MH2 domain containing protein	0.0236	0.1453	0.1818
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.008	0.0425	0.062
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0021	0.0026
Entamoeba histolytica	Activator 1 140 kDa subunit, putative	0.0019	0.0021	0.5
Trichomonas vaginalis	RNA polymerase II ctd phosphatase, putative	0.0019	0.0021	0.5
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0387	0.2457	0.3582
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.1225	0.7994	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0021	0.0026
Trichomonas vaginalis	conserved hypothetical protein	0.0019	0.0021	0.5
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.008	0.0425	0.0425
Loa Loa (eye worm)	hypothetical protein	0.0837	0.5431	0.6794
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.008	0.0425	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0387	0.2457	0.3073
Mycobacterium leprae	PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+])	0.0019	0.0021	0.5
Trichomonas vaginalis	chromosome transmission fidelity factor, putative	0.0019	0.0021	0.5
Loa Loa (eye worm)	MH2 domain-containing protein	0.0236	0.1453	0.1818
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0387	0.2457	0.3073
Schistosoma mansoni	topbp1	0.0019	0.0021	0.0021
Schistosoma mansoni	hypothetical protein	0.0837	0.5431	0.5431
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0022	0.004	0.0059
Trichomonas vaginalis	replication factor C large subunit, putative	0.0019	0.0021	0.5
Brugia malayi	Isocitrate dehydrogenase	0.008	0.0425	0.0532
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0021	0.0026

Activities

Activity type	Activity value	Assay description	Source	Reference
CIC95 (functional)	> 200 nM	Tested in vitro against MT-4 human lymphoid cells infected with the type IIIb isolate	ChEMBL.	No reference
IC50 (binding)	= 57 nM	Tested in vitro for the ability to inhibit HIV-1 protease	ChEMBL.	No reference
IC50 (binding)	= 57 nM	Tested in vitro for the ability to inhibit HIV-1 protease	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: CHEMBL88755
PubChem: 5327352

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 147497