TDR Targets

Basic information

Technical information

TDR Targets ID: 410675
Name: (2S)-2-(benzylcarbamoylamino)-N-[(2S)-1-[[(2S )-5-(diaminomethylideneamino)-1-oxo-1-(1,3-th iazol-2-yl)pentan-2-yl]amino]-3-methyl-1-oxob utan-2-yl]-4-methylpentanamide
MW: 586.749 | Formula: C28H42N8O4S
H donors: 6 H acceptors: 5 LogP: 3 Rotable bonds: 21
Rule of 5 violations (Lipinski): 3
SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)c1nccs1)CCCNC(=N)N)C(C)C)NC(=O)NCc1ccccc1)C
InChi: 1S/C28H42N8O4S/c1-17(2)15-21(35-28(40)33-16-19-9-6-5-7-10-19)24(38)36-22(18(3)4)25(39)34-20(11-8-12-32-27(29)30)23(37)26-31-13-14-41-26/h5-7,9-10,13-14,17-18,20-22H,8,11-12,15-16H2,1-4H3,(H,34,39)(H,36,38)(H4,29,30,32)(H2,33,35,40)/t20-,21-,22-/m0/s1
InChiKey: RLDZHJFLIIOAIL-FKBYEOEOSA-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)-2-(benzylcarbamoylamino)-N-[(1S)-1-[[(1S)-4-guanidino-1-(thiazole-2-carbonyl)butyl]carbamoyl]-2-methyl-propyl]-4-methyl-pentanamide
(2S)-2-[[(benzylamino)-oxomethyl]amino]-N-[(1S)-1-[[[(1S)-4-guanidino-1-[oxo(2-thiazolyl)methyl]butyl]amino]-oxomethyl]-2-methylpropyl]-4-methylpentanamide
(2S)-N-[(2S)-1-[[(2S)-5-[bis(azanyl)methylideneamino]-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-methyl-1-oxo-butan-2-yl]-4-methyl-2-(phenylmethylcarbamoylamino)pentanamide
(2S)-2-(benzylcarbamoylamino)-N-[(1S)-1-[[(1S)-4-guanidino-1-(thiazole-2-carbonyl)butyl]carbamoyl]-2-methyl-propyl]-4-methyl-valeramide
(2S)-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methyl-2-(phenylmethylcarbamoylamino)pentanamide
(2S)-N-[(1S)-1-[[(1S)-4-guanidino-1-(thiazole-2-carbonyl)butyl]carbamoyl]-2-methyl-propyl]-4-methyl-2-(phenylmethylcarbamoylamino)pentanamide
(2S)-N-[(1S)-1-[[[(1S)-4-guanidino-1-[oxo-(2-thiazolyl)methyl]butyl]amino]-oxomethyl]-2-methylpropyl]-4-methyl-2-[[oxo-(phenylmethylamino)methyl]amino]pentanamide
(2S)-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-methyl-1-oxo-butan-2-yl]-4-methyl-2-(phenylmethylcarbamoylamino)pentanamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	coagulation factor XI	Starlite/ChEMBL	References
Homo sapiens	coagulation factor II (thrombin)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Neospora caninum	hypothetical protein	Get druggable targets OG5_134971	All targets in OG5_134971
Neospora caninum	hypothetical protein	Get druggable targets OG5_134971	All targets in OG5_134971
Toxoplasma gondii	PAN domain-containing protein	Get druggable targets OG5_134971	All targets in OG5_134971
Toxoplasma gondii	PAN domain-containing protein	Get druggable targets OG5_134971	All targets in OG5_134971
Neospora caninum	hypothetical protein	Get druggable targets OG5_134971	All targets in OG5_134971

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
Leishmania major	cathepsin L-like protease	0.0165	0.365	0.5
Echinococcus granulosus	cathepsin l1	0.011	0.1848	0.3182
Trypanosoma cruzi	cysteine proteinase, putative	0.0085	0.1006	0.2757
Loa Loa (eye worm)	ctsf protein	0.0165	0.365	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0165	0.365	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0165	0.365	1
Loa Loa (eye worm)	fibroinase	0.0165	0.365	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0165	0.365	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0165	0.365	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.011	0.1848	0.3182
Trypanosoma cruzi	cysteine peptidase, putative	0.0165	0.365	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0165	0.365	1
Schistosoma mansoni	cathepsin F (C01 family)	0.011	0.1848	0.5061
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0165	0.365	1
Brugia malayi	Cathepsin L-like precursor	0.0165	0.365	1
Trypanosoma cruzi	cysteine protease, putative	0.0085	0.1006	0.2757
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0165	0.365	1
Echinococcus multilocularis	cysteine protease	0.0165	0.365	1
Plasmodium vivax	vivapain-2	0.0165	0.365	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0165	0.365	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0165	0.365	1
Brugia malayi	Cathepsin L-like precursor	0.011	0.1848	0.5061
Echinococcus multilocularis	cathepsin L cysteine protease	0.0165	0.365	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0165	0.365	1
Leishmania major	cathepsin L-like protease	0.0165	0.365	0.5
Onchocerca volvulus		0.0165	0.365	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0165	0.365	1
Plasmodium vivax	vivapain-3	0.0085	0.1006	0.2757
Trypanosoma cruzi	cysteine proteinase, putative	0.0085	0.1006	0.2757
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0165	0.365	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0165	0.365	1
Onchocerca volvulus		0.0165	0.365	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0165	0.365	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0165	0.365	1
Plasmodium vivax	unspecified product	0.0085	0.1006	0.2757
Onchocerca volvulus		0.0165	0.365	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0165	0.365	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0165	0.365	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0165	0.365	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0165	0.365	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0165	0.365	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0165	0.365	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0165	0.365	1
Leishmania major	cysteine peptidase A (CPA)	0.0165	0.365	0.5
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0165	0.365	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0165	0.365	1
Leishmania major	cathepsin L-like protease	0.0165	0.365	0.5
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0165	0.365	1
Loa Loa (eye worm)	cysteine protease	0.0165	0.365	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0165	0.365	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0165	0.365	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0165	0.365	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0165	0.365	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0165	0.365	1
Brugia malayi	Papain family cysteine protease containing protein	0.0085	0.1006	0.2757
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0165	0.365	1
Leishmania major	cathepsin L-like protease	0.0165	0.365	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.011	0.1848	0.3182
Onchocerca volvulus	Cathepsin L homolog	0.0165	0.365	1
Brugia malayi	Cathepsin L-like precursor	0.011	0.1848	0.5061
Onchocerca volvulus		0.0165	0.365	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0165	0.365	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0165	0.365	1
Onchocerca volvulus		0.0165	0.365	1
Echinococcus granulosus	cathepsin l1	0.0165	0.365	1
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0085	0.1006	0.2757
Echinococcus multilocularis	cysteine protease	0.0165	0.365	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0085	0.1006	0.2757
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0165	0.365	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0165	0.365	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0165	0.365	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0165	0.365	1
Brugia malayi	cathepsin L-like precursor	0.011	0.1848	0.5061
Entamoeba histolytica	cysteine proteinase, putative	0.0165	0.365	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0165	0.365	1
Loa Loa (eye worm)	hypothetical protein	0.011	0.1848	0.5061
Brugia malayi	Cathepsin L-like cysteine proteinase	0.011	0.1848	0.5061
Leishmania major	cathepsin L-like protease	0.0165	0.365	0.5
Entamoeba histolytica	cysteine proteinase, putative	0.0165	0.365	1
Loa Loa (eye worm)	hypothetical protein	0.011	0.1848	0.5061
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0165	0.365	1
Plasmodium vivax	vivapain-2	0.0165	0.365	1
Onchocerca volvulus	Cathepsin F homolog	0.0165	0.365	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0165	0.365	1
Brugia malayi	Cathepsin L-like precursor	0.0165	0.365	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0165	0.365	1
Loa Loa (eye worm)	hypothetical protein	0.0165	0.365	1
Loa Loa (eye worm)	hypothetical protein	0.011	0.1848	0.5061
Schistosoma mansoni	cathepsin F (C01 family)	0.0165	0.365	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0165	0.365	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0165	0.365	1
Leishmania major	cathepsin L-like protease	0.0165	0.365	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0165	0.365	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0165	0.365	1
Onchocerca volvulus		0.0165	0.365	1
Brugia malayi	Papain family cysteine protease containing protein	0.0165	0.365	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0165	0.365	1
Brugia malayi	Papain family cysteine protease containing protein	0.0085	0.1006	0.2757
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.011	0.1848	0.5061
Toxoplasma gondii	PAN domain-containing protein	0.0356	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0165	0.365	1
Entamoeba histolytica	cysteine proteinase, putative	0.011	0.1848	0.3182
Trypanosoma cruzi	cysteine peptidase, putative	0.0085	0.1006	0.2757
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0085	0.1006	0.2757
Entamoeba histolytica	cysteine protease, putative	0.0165	0.365	1
Brugia malayi	Cathepsin L-like precursor	0.0165	0.365	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0165	0.365	1
Onchocerca volvulus		0.0165	0.365	1
Leishmania major	cathepsin L-like protease	0.0165	0.365	0.5
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0085	0.1006	0.2757
Brugia malayi	Cathepsin L-like precursor	0.0165	0.365	1
Leishmania major	cathepsin L-like protease	0.0165	0.365	0.5
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0165	0.365	1
Brugia malayi	Cathepsin L-like precursor	0.0165	0.365	1
Onchocerca volvulus	Cathepsin L homolog	0.0165	0.365	1
Plasmodium vivax	vivapain-1	0.0085	0.1006	0.2757
Brugia malayi	Cathepsin L-like precursor	0.0165	0.365	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0165	0.365	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0165	0.365	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 136 nM	Inhibition of factor 11a	ChEMBL.	17181160
IC50 (binding)	= 136 nM	Inhibition of factor 11a	ChEMBL.	17181160
IC50 (binding)	= 2800 nM	Inhibition of thrombin	ChEMBL.	17181160
IC50 (binding)	= 2800 nM	Inhibition of thrombin	ChEMBL.	17181160
IC50 (binding)	> 20000 nM	Inhibition of factor 10a	ChEMBL.	17181160
IC50 (binding)	> 20000 nM	Inhibition of factor 10a	ChEMBL.	17181160

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: CHEMBL218594
PubChem: 16098903

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 410675