TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 413.464 | Formula: C18H24FN3O5S
H donors: 1 H acceptors: 4 LogP: 1.6 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: C=CC(=O)Nc1ccc(c(c1)F)S(=O)(=O)N1CCN(CC1)C(=O)OC(C)(C)C
InChi: 1S/C18H24FN3O5S/c1-5-16(23)20-13-6-7-15(14(19)12-13)28(25,26)22-10-8-21(9-11-22)17(24)27-18(2,3)4/h5-7,12H,1,8-11H2,2-4H3,(H,20,23)
InChiKey: ANNVTFXGUOTPFJ-UHFFFAOYSA-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	coagulation factor XIII, A1 polypeptide	Starlite/ChEMBL	References
Homo sapiens	transglutaminase 2	Starlite/ChEMBL	References
Homo sapiens	transglutaminase 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Onchocerca volvulus		Get druggable targets OG5_131468	All targets in OG5_131468

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
Mycobacterium tuberculosis	Long conserved protein	0.0129	0.359	0.491
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0776	0.1452
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0227	0.6507	1
Mycobacterium ulcerans	hypothetical protein	0.0129	0.359	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0776	1
Trypanosoma cruzi	cytochrome P450, putative	0.0027	0.0524	0.6704
Loa Loa (eye worm)	GTP-binding nuclear protein RAN/TC4	0.0021	0.034	0.0374
Echinococcus multilocularis	GTP binding nuclear protein Ran	0.0021	0.034	0.0049
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0129	0.359	0.491
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0776	0.087
Mycobacterium leprae	Conserved hypothetical protein	0.0129	0.359	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0776	0.1452
Leishmania major	importin beta-1 subunit, putative	0.0023	0.0404	0.2201
Mycobacterium ulcerans	putative transglutaminase-like protein	0.0129	0.359	1
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.002	0.0298	0.3843
Mycobacterium tuberculosis	Hypothetical protein	0.0129	0.359	0.491
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0776	0.087
Brugia malayi	Cytochrome P450 family protein	0.0027	0.0524	0.0686
Plasmodium vivax	importin-beta 2, putative	0.0028	0.0565	0.7273
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0776	0.087
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.002	0.0298	0.3843
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0776	0.087
Mycobacterium ulcerans	esterase/lipase LipP	0.0035	0.0776	0.0823
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0776	0.087
Treponema pallidum	ATP-dependent DNA helicase	0.001	0.0011	0.5
Mycobacterium ulcerans	transglutaminase family protein	0.0129	0.359	1
Leishmania major	cytochrome p450-like protein	0.0027	0.0524	0.4725
Plasmodium vivax	GTP-binding nuclear protein RAN/TC4, putative	0.0021	0.034	0.4376
Trichomonas vaginalis	esterase, putative	0.0035	0.0776	0.1452
Entamoeba histolytica	recQ family helicase, putative	0.002	0.0298	0.7393
Toxoplasma gondii	HEAT repeat-containing protein	0.0028	0.0565	0.7273
Schistosoma mansoni	hypothetical protein	0.0303	0.8805	1
Giardia lamblia	Transglutaminase/protease, putative	0.0129	0.359	1
Brugia malayi	beta-lactamase	0.0035	0.0776	0.1452
Loa Loa (eye worm)	RecQ helicase	0.002	0.0298	0.0326
Brugia malayi	RNA, U transporter 1	0.0081	0.2135	0.5579
Echinococcus multilocularis	snurportin 1	0.0303	0.8805	1
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0023	0.0404	0.032
Schistosoma mansoni	ran	0.0021	0.034	0.0374
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.0021	0.034	0.4293
Trypanosoma brucei	hypothetical protein, conserved	0.0035	0.0776	1
Schistosoma mansoni	importin beta-1	0.0028	0.0565	0.0629
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0303	0.8805	1
Trypanosoma cruzi	cytochrome P450, putative	0.0027	0.0524	0.6704
Brugia malayi	Cytochrome P450 family protein	0.0027	0.0524	0.0686
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0776	0.087
Echinococcus granulosus	importin subunit beta 1	0.0028	0.0565	0.0313
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0776	0.087
Loa Loa (eye worm)	CYP4Cod1	0.0027	0.0524	0.0583
Trypanosoma brucei	importin beta-1 subunit, putative	0.0028	0.0565	0.557
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0776	0.1452
Loa Loa (eye worm)	ATP-dependent DNA helicase	0.002	0.0298	0.0326
Trypanosoma brucei	importin beta-1 subunit, putative	0.0028	0.0565	0.557
Mycobacterium ulcerans	hypothetical protein	0.0129	0.359	1
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.001	0.0011	0.0146
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.0776	0.087
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0023	0.0404	0.5127
Leishmania major	GTP-binding protein, putative	0.0021	0.034	0.0867
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.0776	0.0562
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0291	0.0318
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.0776	0.0562
Echinococcus multilocularis	Transglutaminase	0.0129	0.359	0.3869
Plasmodium falciparum	GTP-binding nuclear protein RAN/TC4	0.0021	0.034	0.1556
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.0021	0.034	0.4293
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0776	0.087
Brugia malayi	GTP-binding nuclear protein RAN/TC4	0.0021	0.034	0.0126
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0776	0.1452
Entamoeba histolytica	Ran family GTPase	0.0021	0.034	0.842
Echinococcus granulosus	GTP binding nuclear protein Ran	0.0021	0.034	0.0049
Loa Loa (eye worm)	cytochrome P450 family protein	0.0027	0.0524	0.0583
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0129	0.359	0.491
Echinococcus granulosus	snurportin 1	0.0303	0.8805	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0027	0.0524	0.0583
Trypanosoma brucei	cytochrome P450, putative	0.0027	0.0524	0.4725
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0776	1
Trichomonas vaginalis	importin beta-1, putative	0.0023	0.0404	0.032
Brugia malayi	Importin beta-1 subunit	0.0028	0.0565	0.0809
Leishmania major	hypothetical protein, conserved	0.0035	0.0776	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0776	0.1452
Toxoplasma gondii	ABC1 family protein	0.0035	0.0776	1
Schistosoma mansoni	hypothetical protein	0.0129	0.359	0.407
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0035	0.0776	0.0823
Mycobacterium leprae	Conserved hypothetical protein	0.0129	0.359	1
Brugia malayi	beta-lactamase family protein	0.0035	0.0776	0.1452
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0776	0.087
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0023	0.0404	0.032
Schistosoma mansoni	DNA helicase recq5	0.002	0.0298	0.0326
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0565	0.0629
Mycobacterium tuberculosis	Conserved protein	0.0129	0.359	0.491
Mycobacterium ulcerans	beta-lactamase	0.0035	0.0776	0.0823
Giardia lamblia	Hypothetical protein	0.0129	0.359	1
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.0776	1
Brugia malayi	beta-lactamase family protein	0.0035	0.0776	0.1452
Schistosoma mansoni	DNA helicase recq1	0.002	0.0298	0.0326
Plasmodium vivax	ADP-dependent DNA helicase RecQ, putative	0.001	0.0011	0.0146
Schistosoma mansoni	ran	0.0021	0.034	0.0374
Mycobacterium ulcerans	hypothetical protein	0.0035	0.0776	0.0823
Echinococcus granulosus	Transglutaminase	0.0129	0.359	0.3869
Trypanosoma brucei	GTP-binding nuclear protein rtb2, putative	0.0021	0.034	0.0867
Plasmodium falciparum	importin beta, putative	0.0028	0.0565	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.0298	0.0326
Giardia lamblia	GTP-binding nuclear protein RAN/TC4	0.0021	0.034	0.0126
Mycobacterium ulcerans	lipase LipD	0.0035	0.0776	0.0823
Trichomonas vaginalis	peptide N-glycanase, putative	0.0129	0.359	1
Echinococcus multilocularis	importin subunit beta 1	0.0028	0.0565	0.0313
Entamoeba histolytica	recQ family DNA helicase	0.001	0.0011	0.0281
Brugia malayi	Thioredoxin family protein	0.0129	0.359	1
Trypanosoma cruzi	ATP-dependent DEAD/H DNA helicase recQ, putative	0.002	0.0298	0.3751
Entamoeba histolytica	hypothetical protein	0.0023	0.0404	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.0011	0.00000000027449
Trichomonas vaginalis	ran, putative	0.0021	0.034	0.0126
Toxoplasma gondii	GTP-binding nuclear protein ran/tc4	0.0021	0.034	0.4376
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0776	0.1452

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.051 uM	Inhibition of thrombin activated human F13a by fluorescent transamidation assay	ChEMBL.	22224594
IC50 (binding)	= 0.19 uM	Inhibition of human recombinant TG2 by fluorescent transamidation assay	ChEMBL.	22224594
IC50 (binding)	= 2.4 uM	Inhibition of human recombinant TG1 by fluorescent transamidation assay	ChEMBL.	22224594
IC50 (binding)	> 80 uM	Inhibition of thrombin activated human TG3 by fluorescent transamidation assay	ChEMBL.	22224594

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: CHEMBL2086890

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 1674749