TDR Targets

Basic information

Technical information

TDR Targets ID: 409246
Name: (2S)-N-[(2S)-1-[[(2S)-5-(diaminomethylideneam ino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]am ino]-3-methyl-1-oxobutan-2-yl]-2-[(4-fluoroph enyl)methylcarbamoylamino]-4-methylpentanamid e
MW: 604.74 | Formula: C28H41FN8O4S
H donors: 6 H acceptors: 5 LogP: 3.1 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)NCc1ccc(cc1)F)C
InChi: 1S/C28H41FN8O4S/c1-16(2)14-21(36-28(41)34-15-18-7-9-19(29)10-8-18)24(39)37-22(17(3)4)25(40)35-20(6-5-11-33-27(30)31)23(38)26-32-12-13-42-26/h7-10,12-13,16-17,20-22H,5-6,11,14-15H2,1-4H3,(H,35,40)(H,37,39)(H4,30,31,33)(H2,34,36,41)/t20-,21-,22-/m0/s1
InChiKey: CFOZOOXNCIABHM-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-[(4-fluorophenyl)methylcarbamoylamino]-N-[(1S)-1-[[(1S)-4-guanidino-1-(thiazole-2-carbonyl)butyl]carbamoyl]-2-methyl-propyl]-4-methyl-pentanamide
(2S)-2-[[[(4-fluorophenyl)methylamino]-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]-2-[(4-fluorophenyl)methylcarbamoylamino]-4-methyl-pentanamide
(2S)-2-[(4-fluorobenzyl)carbamoylamino]-N-[(1S)-1-[[(1S)-4-guanidino-1-(thiazole-2-carbonyl)butyl]carbamoyl]-2-methyl-propyl]-4-methyl-valeramide
(2S)-2-[[[(4-fluorophenyl)methylamino]-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-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-methyl-1-oxo-butan-2-yl]-2-[(4-fluorophenyl)methylcarbamoylamino]-4-methyl-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
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
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
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0013	0.0013
Brugia malayi	PAN domain containing protein	0.0023	0.0013	0.0013
Onchocerca volvulus		0.0215	0.1556	0.1556
Loa Loa (eye worm)	hypothetical protein	0.0215	0.1556	0.1556
Loa Loa (eye worm)	serotonin transporter b	0.1268	1	1
Loa Loa (eye worm)	hypothetical protein	0.0215	0.1556	0.1556
Echinococcus granulosus	sodium and chloride dependent glycine	0.0215	0.1556	0.1556
Schistosoma mansoni	sodium/chloride dependent transporter	0.0215	0.1556	0.1556
Loa Loa (eye worm)	PAN domain-containing protein	0.0023	0.0013	0.0013
Toxoplasma gondii	PAN domain-containing protein	0.0023	0.0013	0.0049
Loa Loa (eye worm)	hypothetical protein	0.0215	0.1556	0.1556
Echinococcus multilocularis	jun protein	0.0097	0.0606	0.0606
Plasmodium falciparum	amino acid transporter, putative	0.0215	0.1556	1
Toxoplasma gondii	subtilisin SUB12	0.0023	0.0013	0.0049
Brugia malayi	PAN domain containing protein	0.0023	0.0013	0.0013
Onchocerca volvulus		0.0023	0.0013	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0215	0.1556	0.1556
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0013	0.0013
Onchocerca volvulus		0.0215	0.1556	0.1556
Onchocerca volvulus		0.0023	0.0013	0.0013
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0215	0.1556	0.1556
Toxoplasma gondii	PAN domain-containing protein	0.0023	0.0013	0.0049
Onchocerca volvulus		0.0023	0.0013	0.0013
Echinococcus granulosus	sodium and chloride dependent glycine	0.0215	0.1556	0.1556
Chlamydia trachomatis	Ssodium-dependent amino acid transporter	0.0215	0.1556	0.5
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0013	0.0013
Toxoplasma gondii	microneme protein MIC17C	0.0023	0.0013	0.0049
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0013	0.0013
Brugia malayi	PAN domain containing protein	0.0023	0.0013	0.0013
Toxoplasma gondii	microneme protein MIC17B	0.0023	0.0013	0.0049
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0215	0.1556	0.1556
Toxoplasma gondii	PAN/Apple domain-containing protein	0.0023	0.0013	0.0049
Toxoplasma gondii	microneme protein MIC17A	0.0023	0.0013	0.0049
Brugia malayi	PAN domain containing protein	0.0023	0.0013	0.0013
Onchocerca volvulus		0.0023	0.0013	0.0013
Brugia malayi	PAN domain containing protein	0.0023	0.0013	0.0013
Toxoplasma gondii	hypothetical protein	0.0215	0.1556	0.579
Brugia malayi	hypothetical protein	0.0215	0.1556	0.1556
Onchocerca volvulus		0.0023	0.0013	0.0013
Toxoplasma gondii	microneme protein MIC4	0.0023	0.0013	0.0049
Loa Loa (eye worm)	PAN domain-containing protein	0.0023	0.0013	0.0013
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0215	0.1556	0.1556
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription factor	0.0097	0.0606	0.0606
Loa Loa (eye worm)	norepinephrine transporter	0.1268	1	1
Brugia malayi	PAN domain containing protein	0.0023	0.0013	0.0013
Onchocerca volvulus		0.1268	1	1
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0215	0.1556	0.1556
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0215	0.1556	0.1556
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0215	0.1556	0.579
Plasmodium falciparum	transporter, putative	0.0215	0.1556	1
Loa Loa (eye worm)	hypothetical protein	0.0215	0.1556	0.1556
Toxoplasma gondii	hypothetical protein	0.0215	0.1556	0.579
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0215	0.1556	0.1556
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0013	0.0013
Loa Loa (eye worm)	hypothetical protein	0.1268	1	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0013	0.0013
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0215	0.1556	0.1556
Leishmania major	hypothetical protein, conserved	0.0021	0	0.5
Loa Loa (eye worm)	PAN domain-containing protein	0.0023	0.0013	0.0013
Loa Loa (eye worm)	solute carrier family 6 member 4	0.1268	1	1
Loa Loa (eye worm)	hypothetical protein	0.0094	0.0585	0.0585
Onchocerca volvulus		0.0023	0.0013	0.0013
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0215	0.1556	0.1556
Echinococcus granulosus	nuclear factor of activated T cells 5	0.0085	0.0511	0.0511
Echinococcus granulosus	serotonin transporter	0.1268	1	1
Brugia malayi	bZIP transcription factor family protein	0.0097	0.0606	0.0606
Schistosoma mansoni	sodium-dependent amino acid transporter	0.0215	0.1556	0.1556
Loa Loa (eye worm)	hypothetical protein	0.1268	1	1
Brugia malayi	hypothetical protein	0.0076	0.044	0.044
Toxoplasma gondii	1,3(4)-beta-glucanase	0.0023	0.0013	0.0049
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0215	0.1556	0.579
Toxoplasma gondii	microneme protein, putative	0.0023	0.0013	0.0049
Onchocerca volvulus		0.0076	0.044	0.044
Treponema pallidum	sodium- and chloride- dependent transporter	0.1268	1	0.5
Brugia malayi	PAN domain containing protein	0.0023	0.0013	0.0013
Toxoplasma gondii	hypothetical protein	0.0023	0.0013	0.0049
Toxoplasma gondii	PAN domain-containing protein	0.0023	0.0013	0.0049
Echinococcus multilocularis	uncharacterized sodium dependent transporter	0.0215	0.1556	0.1556
Echinococcus multilocularis	nuclear factor of activated T cells 5	0.0085	0.0511	0.0511
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0215	0.1556	0.579
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0013	0.0013
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0215	0.1556	0.1556
Onchocerca volvulus		0.0023	0.0013	0.0013
Plasmodium vivax	hypothetical protein, conserved	0.0215	0.1556	1
Toxoplasma gondii	PAN domain-containing protein	0.0356	0.2687	1
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0215	0.1556	0.1556
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0215	0.1556	0.1556
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0215	0.1556	0.1556
Onchocerca volvulus		0.0215	0.1556	0.1556
Echinococcus granulosus	Basic leucine zipper bZIP transcription factor	0.0097	0.0606	0.0606
Echinococcus multilocularis	sodium:chloride dependent neurotransmitter	0.0215	0.1556	0.1556
Brugia malayi	PAN domain containing protein	0.0023	0.0013	0.0013
Echinococcus granulosus	sodium:chloride dependent neurotransmitter	0.0215	0.1556	0.1556
Onchocerca volvulus		0.0023	0.0013	0.0013
Plasmodium vivax	amine transporter, putative	0.0215	0.1556	1
Onchocerca volvulus		0.0023	0.0013	0.0013
Onchocerca volvulus		0.0023	0.0013	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0215	0.1556	0.1556
Echinococcus granulosus	sodium dependent neurotransmitter transporter	0.0215	0.1556	0.1556
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0215	0.1556	0.1556
Echinococcus multilocularis	sodium dependent neurotransmitter transporter	0.0215	0.1556	0.1556
Brugia malayi	PAN domain containing protein	0.0023	0.0013	0.0013
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0215	0.1556	0.1556
Schistosoma mansoni	jun-related protein	0.0079	0.0461	0.0461
Loa Loa (eye worm)	hypothetical protein	0.1268	1	1
Toxoplasma gondii	PAN domain-containing protein	0.0023	0.0013	0.0049
Loa Loa (eye worm)	hypothetical protein	0.0215	0.1556	0.1556
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0215	0.1556	0.1556
Loa Loa (eye worm)	PAN domain-containing protein	0.0023	0.0013	0.0013
Trypanosoma cruzi	hypothetical protein, conserved	0.0021	0	0.5
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0215	0.1556	0.1556
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0215	0.1556	0.1556
Toxoplasma gondii	PAN domain-containing protein	0.0356	0.2687	1
Brugia malayi	PAN domain containing protein	0.0023	0.0013	0.0013
Schistosoma mansoni	sodium/chloride dependent transporter	0.1268	1	1
Loa Loa (eye worm)	PAN domain-containing protein	0.0023	0.0013	0.0013
Onchocerca volvulus		0.0023	0.0013	0.0013
Brugia malayi	Sodium:neurotransmitter symporter family protein 1, putative	0.0215	0.1556	0.1556
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.1268	1	1
Echinococcus multilocularis	serotonin transporter	0.1268	1	1
Echinococcus granulosus	jun protein	0.0097	0.0606	0.0606
Schistosoma mansoni	hypothetical protein	0.0079	0.0461	0.0461
Schistosoma mansoni	sodium/chloride dependent transporter	0.0215	0.1556	0.1556
Toxoplasma gondii	hypothetical protein	0.0023	0.0013	0.0049

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 114 nM	Inhibition of factor 11a	ChEMBL.	17181160
IC50 (binding)	= 114 nM	Inhibition of factor 11a	ChEMBL.	17181160
IC50 (binding)	= 3100 nM	Inhibition of thrombin	ChEMBL.	17181160
IC50 (binding)	= 3100 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: CHEMBL100320
PubChem: 16098902

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 409246