TDR Targets

Basic information

Technical information

TDR Targets ID: 209879
Name: 1,3-thiazol-5-ylmethyl N-[(2S)-3-[cyclopentyl methyl-(4-methoxyphenyl)sulfonylamino]-2-hydr oxypropyl]-N-phenethylcarbamate
MW: 587.751 | Formula: C29H37N3O6S2
H donors: 1 H acceptors: 5 LogP: 4.67 Rotable bonds: 16
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccc(cc1)S(=O)(=O)N(CC1CCCC1)C[C@H](CN(C(=O)OCc1cncs1)CCc1ccccc1)O
InChi: 1S/C29H37N3O6S2/c1-37-26-11-13-28(14-12-26)40(35,36)32(18-24-9-5-6-10-24)20-25(33)19-31(16-15-23-7-3-2-4-8-23)29(34)38-21-27-17-30-22-39-27/h2-4,7-8,11-14,17,22,24-25,33H,5-6,9-10,15-16,18-21H2,1H3/t25-/m0/s1
InChiKey: QCXXEOOAFAENRQ-VWLOTQADSA-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

thiazol-5-ylmethyl N-[(2S)-3-[cyclopentylmethyl-(4-methoxyphenyl)sulfonyl-amino]-2-hydroxy-propyl]-N-phenethyl-carbamate
N-[(2S)-3-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]-N-phenethylcarbamic acid 5-thiazolylmethyl ester
1,3-thiazol-5-ylmethyl N-[(2S)-3-[cyclopentylmethyl-(4-methoxyphenyl)sulfonyl-amino]-2-hydroxy-propyl]-N-phenethyl-carbamate
N-[(2S)-3-[cyclopentylmethyl-(4-methoxyphenyl)sulfonyl-amino]-2-hydroxy-propyl]-N-phenethyl-carbamic acid thiazol-5-ylmethyl ester
1,3-thiazol-5-ylmethyl N-[(2S)-3-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]-N-(2-phenylethyl)carbamate
thiazol-5-ylmethyl N-[(2S)-3-[cyclopentylmethyl-(4-methoxyphenyl)sulfonyl-amino]-2-hydroxy-propyl]-N-(2-phenylethyl)carbamate
N-[(2S)-3-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]-N-(2-phenylethyl)carbamic acid 5-thiazolylmethyl ester
N-[(2S)-3-[cyclopentylmethyl-(4-methoxyphenyl)sulfonyl-amino]-2-hydroxy-propyl]-N-(2-phenylethyl)carbamic acid thiazol-5-ylmethyl ester
1,3-thiazol-5-ylmethyl N-[(2S)-3-[cyclopentylmethyl-(4-methoxyphenyl)sulfonyl-amino]-2-hydroxy-propyl]-N-(2-phenylethyl)carbamate
AIDS-082070
AIDS082070
N-((2S)-3-{(Cyclopentylmethyl)[(4-methoxyphenyl)sulfonyl]amino}-2-hydroxypropyl)-N-(2-phenylethyl)(1,3-thiazol-5-ylmethoxy)carboxamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Human immunodeficiency virus 1	Human immunodeficiency virus type 1 protease	Starlite/ChEMBL	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
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 %
Trypanosoma brucei	variant surface glycoprotein (VSG), putative	Human immunodeficiency virus type 1 protease	99 aa	80 aa	27.5 %
Candida albicans	dethiobiotin synthetase	Human immunodeficiency virus type 1 protease	99 aa	90 aa	22.2 %
Giardia lamblia	DNA-directed RNA polymerase subunit D	Human immunodeficiency virus type 1 protease	99 aa	90 aa	27.8 %
Entamoeba histolytica	retroviral aspartyl protease domain-containing protein	Human immunodeficiency virus type 1 protease	99 aa	103 aa	31.1 %
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
Brugia malayi	Fibulin-1 precursor	0.0256	0.1497	1
Brugia malayi	CUB domain containing protein	0.0067	0.0234	0.1565
Loa Loa (eye worm)	hypothetical protein	0.023	0.1324	0.2599
Loa Loa (eye worm)	bone morphogenetic protein 1b	0.0794	0.5096	1
Echinococcus granulosus	CUB	0.0067	0.0234	0.0444
Loa Loa (eye worm)	hypothetical protein	0.01	0.045	0.0884
Schistosoma mansoni	hypothetical protein	0.0067	0.0234	0.0234
Schistosoma mansoni	hypothetical protein	0.0067	0.0234	0.0234
Onchocerca volvulus		0.0067	0.0234	0.1769
Brugia malayi	Suppressor of lurcher protein 1 precursor	0.0067	0.0234	0.1565
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0234	0.046
Echinococcus multilocularis	fibrillin 1	0.0256	0.1497	0.2838
Trypanosoma cruzi	subtilisin-like serine peptidase, putative	0.0067	0.0234	0.5
Schistosoma mansoni	hypothetical protein	0.0067	0.0234	0.0234
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0234	0.046
Loa Loa (eye worm)	AStacin protease	0.0497	0.3105	0.6093
Brugia malayi	Zinc metalloproteinase toh-2 precursor	0.01	0.045	0.3008
Echinococcus multilocularis	laminin	0.0256	0.1497	0.2838
Loa Loa (eye worm)	CUB domain-containing protein	0.0067	0.0234	0.046
Echinococcus granulosus	Tolloid protein 1	0.0794	0.5096	0.9658
Loa Loa (eye worm)	DPY-31 protein	0.01	0.045	0.0884
Brugia malayi	CUB domain containing protein	0.0067	0.0234	0.1565
Brugia malayi	hypothetical protein	0.0065	0.0216	0.1443
Loa Loa (eye worm)	lectin C-type domain-containing protein	0.0067	0.0234	0.046
Loa Loa (eye worm)	hypothetical protein	0.0093	0.0407	0.0799
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0067	0.0234	0.0234
Brugia malayi	CUB domain containing protein	0.0067	0.0234	0.1565
Brugia malayi	astacin protease protein 30	0.01	0.045	0.3008
Echinococcus granulosus	PKC activated phosphatase 1 inhibitor	0.0065	0.0216	0.041
Schistosoma mansoni	protein kinase	0.0821	0.5276	0.5276
Loa Loa (eye worm)	low-density lipoprotein receptor repeat class B containing protein	0.023	0.1324	0.2599
Echinococcus multilocularis	PKC activated phosphatase 1 inhibitor	0.0065	0.0216	0.041
Brugia malayi	Nematode astacin protease protein 30	0.01	0.045	0.3008
Brugia malayi	CUB domain containing protein	0.0067	0.0234	0.1565
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0234	0.046
Schistosoma mansoni	subfamily M12A unassigned peptidase (M12 family)	0.0794	0.5096	0.5096
Trypanosoma cruzi	subtilisin-like serine peptidase, putative	0.0067	0.0234	0.5
Echinococcus granulosus	dual specificity testis-specific protein kinase	0.0821	0.5276	1
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0234	0.046
Schistosoma mansoni	protein kinase	0.0821	0.5276	0.5276
Echinococcus granulosus	cubilin	0.0067	0.0234	0.0444
Echinococcus multilocularis	cubilin	0.0067	0.0234	0.0444
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0256	0.1497	0.5
Loa Loa (eye worm)	hypothetical protein	0.0762	0.4879	0.9576
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0256	0.1497	0.5
Brugia malayi	zinc metalloproteinase toh-2 precursor	0.01	0.045	0.3008
Loa Loa (eye worm)	zinc metalloproteinase toh-2	0.01	0.045	0.0884
Trypanosoma brucei	serine peptidase, clan SB, family S8-like protein	0.0067	0.0234	0.5
Echinococcus granulosus	cubilin	0.0067	0.0234	0.0444
Loa Loa (eye worm)	multiple epidermal growth factor-like domains 6	0.0256	0.1497	0.2938
Loa Loa (eye worm)	hypothetical protein	0.023	0.1324	0.2599
Schistosoma mansoni	hypothetical protein	0.0067	0.0234	0.0234
Onchocerca volvulus		0.0065	0.0216	0.1631
Schistosoma mansoni	family A2 unassigned peptidase (A02 family)	0.0278	0.1641	0.1641
Echinococcus multilocularis	neuropilin (nrp) and tolloid (tll)	0.0067	0.0234	0.0444
Brugia malayi	Nematode astacin protease protein 30	0.01	0.045	0.3008
Onchocerca volvulus		0.01	0.045	0.3401
Schistosoma mansoni	neuropilin (nrp) and tolloid (tll)-like	0.0067	0.0234	0.0234
Loa Loa (eye worm)	CUB domain-containing protein	0.0067	0.0234	0.046
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0067	0.0234	0.0234
Schistosoma mansoni	hypothetical protein	0.0067	0.0234	0.0234
Brugia malayi	hypothetical protein	0.0067	0.0234	0.1565
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0234	0.046
Echinococcus granulosus	neuropilin nrp and tolloid tll	0.0067	0.0234	0.0444
Schistosoma mansoni	egf-like domain protein	0.023	0.1324	0.1324
Loa Loa (eye worm)	hypothetical protein	0.0324	0.1947	0.3822
Loa Loa (eye worm)	kelch domain-containing protein family protein	0.0067	0.0234	0.046
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0234	0.046
Loa Loa (eye worm)	hypothetical protein	0.0256	0.1497	0.2938
Echinococcus multilocularis	CUB	0.0067	0.0234	0.0444
Brugia malayi	Calcium binding EGF domain containing protein	0.0093	0.0407	0.2719
Echinococcus multilocularis	dual specificity testis specific protein kinase	0.0821	0.5276	1
Onchocerca volvulus	Putative cubilin	0.0093	0.0407	0.3073
Trichomonas vaginalis	conserved hypothetical protein	0.0067	0.0234	0.5
Schistosoma mansoni	protein phosphatase 1 inhibitor potentiated by protein kinase C	0.0065	0.0216	0.0216
Onchocerca volvulus		0.0067	0.0234	0.1769
Onchocerca volvulus	Arrow homolog	0.023	0.1324	1
Brugia malayi	Low-density lipoprotein receptor repeat class B containing protein	0.023	0.1324	0.8847
Brugia malayi	Calcium binding EGF domain containing protein	0.0256	0.1497	1
Schistosoma mansoni	neuropilin (nrp) and tolloid (tll)-like	0.0067	0.0234	0.0234
Brugia malayi	Kelch motif family protein	0.0067	0.0234	0.1565
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0216	0.0424
Echinococcus multilocularis	Tolloid protein 1	0.0794	0.5096	0.9658
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0234	0.046
Echinococcus granulosus	laminin	0.0256	0.1497	0.2838
Brugia malayi	Lectin C-type domain containing protein	0.0067	0.0234	0.1565
Brugia malayi	CUB domain containing protein	0.0067	0.0234	0.1565
Onchocerca volvulus		0.0067	0.0234	0.1769
Echinococcus multilocularis	cubilin	0.0067	0.0234	0.0444

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 38 nM	Binding affinity to HIV-1 protease was determined	ChEMBL.	9934484
Ki (binding)	= 38 nM	Binding affinity to HIV-1 protease was determined	ChEMBL.	9934484

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

PubChem: 474345

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 209879