TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 622.656 | Formula: C29H33F3N4O6S
H donors: 3 H acceptors: 5 LogP: 5.14 Rotable bonds: 13
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)C(F)(F)F.CC(OC(=O)CN(c1cccc(c1)C(=N)N)CCCc1ccc(cc1)c1ccccc1S(=O)(=O)N)C
InChi: 1S/C27H32N4O4S.C2HF3O2/c1-19(2)35-26(32)18-31(23-9-5-8-22(17-23)27(28)29)16-6-7-20-12-14-21(15-13-20)24-10-3-4-11-25(24)36(30,33)34;3-2(4,5)1(6)7/h3-5,8-15,17,19H,6-7,16,18H2,1-2H3,(H3,28,29)(H2,30,33,34);(H,6,7)
InChiKey: AAVCUUIPTNJFTD-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 II (thrombin)	Starlite/ChEMBL	References
Homo sapiens	protease, serine, 2 (trypsin 2)		References
Homo sapiens	protease, serine, 3	Starlite/ChEMBL	References
Homo sapiens	protease, serine, 1 (trypsin 1)		References
Oryctolagus cuniculus	Coagulation factor X	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126639	All targets in OG5_126639
Onchocerca volvulus		Get druggable targets OG5_126639	All targets in OG5_126639
Onchocerca volvulus		Get druggable targets OG5_126639	All targets in OG5_126639
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126639	All targets in OG5_126639
Schistosoma japonicum	ko:K09639 transmembrane protease, serine 8, putative	Get druggable targets OG5_126639	All targets in OG5_126639
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	Get druggable targets OG5_126639	All targets in OG5_126639
Schistosoma japonicum	ko:K09639 transmembrane protease, serine 8, putative	Get druggable targets OG5_126639	All targets in OG5_126639
Brugia malayi	Trypsin family protein	Get druggable targets OG5_126639	All targets in OG5_126639
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	Get druggable targets OG5_126639	All targets in OG5_126639

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Trypsin family protein	protease, serine, 1 (trypsin 1)	247 aa	287 aa	21.6 %
Schistosoma mansoni	cercarial elastase (S01 family)	protease, serine, 3	261 aa	234 aa	25.2 %
Schistosoma mansoni	cercarial elastase (S01 family)	protease, serine, 2 (trypsin 2)	247 aa	240 aa	25.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Plasmodium vivax	vivapain-2	0.0098	0.0062	0.0062
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0347	0.0392	0.0392
Loa Loa (eye worm)	cysteine protease	0.0098	0.0062	0.1144
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0098	0.0062	0.0062
Onchocerca volvulus	Cathepsin L homolog	0.0098	0.0062	0.1144
Plasmodium falciparum	dipeptidyl aminopeptidase 1	0.7635	1	1
Loa Loa (eye worm)	fibroinase	0.0098	0.0062	0.1144
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0098	0.0062	0.0101
Leishmania major	cathepsin L-like protease	0.0098	0.0062	0.5
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0098	0.0062	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0098	0.0062	0.0101
Leishmania major	cathepsin L-like protease	0.0098	0.0062	0.5
Onchocerca volvulus		0.0098	0.0062	0.1144
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0098	0.0062	0.0101
Leishmania major	cathepsin L-like protease	0.0098	0.0062	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0098	0.0062	0.0101
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0098	0.0062	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0065	0.002	0.3182
Echinococcus granulosus	cathepsin l1	0.0065	0.002	0.3182
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0098	0.0062	0.0062
Loa Loa (eye worm)	hypothetical protein	0.0347	0.0392	1
Toxoplasma gondii	cathepsin CPC1	0.7635	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0098	0.0062	0.0101
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0098	0.0062	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0098	0.0062	0.0062
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0098	0.0062	1
Brugia malayi	Cathepsin L-like precursor	0.0098	0.0062	0.1593
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0098	0.0062	0.0101
Loa Loa (eye worm)	ctsf protein	0.0098	0.0062	0.1144
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0098	0.0062	0.0101
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0098	0.0062	0.0101
Leishmania major	cathepsin L-like protease	0.0098	0.0062	0.5
Schistosoma mansoni	cathepsin F (C01 family)	0.0098	0.0062	0.0062
Echinococcus granulosus	cathepsin l1	0.0098	0.0062	1
Echinococcus multilocularis	cysteine protease	0.0098	0.0062	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0098	0.0062	0.0101
Onchocerca volvulus		0.0098	0.0062	0.1144
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0098	0.0062	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0098	0.0062	0.0101
Plasmodium vivax	dipeptidyl aminopeptidase 3, putative	0.2908	0.3768	0.3768
Loa Loa (eye worm)	hypothetical protein	0.0098	0.0062	0.1144
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0098	0.0062	1
Onchocerca volvulus		0.0098	0.0062	0.1144
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0098	0.0062	0.0101
Onchocerca volvulus		0.0098	0.0062	0.1144
Plasmodium vivax	vivapain-2	0.0098	0.0062	0.0062
Brugia malayi	Trypsin family protein	0.0347	0.0392	1
Entamoeba histolytica	cysteine proteinase, putative	0.0065	0.002	0.3182
Toxoplasma gondii	cathepsin CPC2	0.2908	0.3768	0.3729
Trypanosoma cruzi	cysteine peptidase, putative	0.0098	0.0062	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0098	0.0062	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0098	0.0062	0.0101
Brugia malayi	Cathepsin L-like precursor	0.0098	0.0062	0.1593
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0098	0.0062	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0098	0.0062	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0065	0.002	0.0032
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0347	0.0392	0.0392
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0098	0.0062	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0098	0.0062	0.0101
Echinococcus multilocularis	cathepsin L cysteine protease	0.0098	0.0062	1
Brugia malayi	Cathepsin L-like precursor	0.0065	0.002	0.0507
Brugia malayi	Cathepsin L-like precursor	0.0065	0.002	0.0507
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0098	0.0062	0.0101
Trypanosoma cruzi	cysteine peptidase, putative	0.0098	0.0062	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0065	0.002	0.0507
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0098	0.0062	0.0101
Toxoplasma gondii	preprocathepsin c precursor, putative	0.7635	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0098	0.0062	1
Brugia malayi	Papain family cysteine protease containing protein	0.0098	0.0062	0.1593
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0098	0.0062	1
Onchocerca volvulus		0.0098	0.0062	0.1144
Schistosoma mansoni	dipeptidyl-peptidase I (C01 family)	0.7635	1	1
Plasmodium vivax	dipeptidyl aminopeptidase 2, putative	0.7635	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0098	0.0062	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0098	0.0062	0.0101
Onchocerca volvulus	Cathepsin F homolog	0.0098	0.0062	0.1144
Onchocerca volvulus		0.0098	0.0062	0.1144
Schistosoma mansoni	cathepsin F (C01 family)	0.0065	0.002	0.002
Plasmodium falciparum	dipeptidyl aminopeptidase 2	0.7635	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0098	0.0062	0.0101
Leishmania major	cathepsin L-like protease	0.0098	0.0062	0.5
Leishmania major	cathepsin L-like protease	0.0098	0.0062	0.5
Entamoeba histolytica	cysteine proteinase, putative	0.0098	0.0062	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0098	0.0062	1
Plasmodium vivax	dipeptidyl aminopeptidase 1, putative	0.7635	1	1
Leishmania major	cysteine peptidase A (CPA)	0.0098	0.0062	0.5
Trypanosoma cruzi	cruzipain precursor, putative	0.0098	0.0062	1
Onchocerca volvulus	Cathepsin L homolog	0.0098	0.0062	0.1144
Onchocerca volvulus		0.0347	0.0392	1
Plasmodium falciparum	dipeptidyl aminopeptidase 3	0.2908	0.3768	0.3768
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0098	0.0062	0.0101
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0098	0.0062	0.0101
Trypanosoma cruzi	cysteine peptidase, putative	0.0098	0.0062	1
Echinococcus multilocularis	cysteine protease	0.0098	0.0062	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0098	0.0062	0.0101
Entamoeba histolytica	cysteine proteinase, putative	0.0098	0.0062	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0098	0.0062	0.1144
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0098	0.0062	0.0062
Brugia malayi	Cathepsin L-like precursor	0.0098	0.0062	0.1593
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0098	0.0062	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0065	0.002	0.0032
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.4745	0.6189	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0098	0.0062	1
Entamoeba histolytica	cysteine protease, putative	0.0098	0.0062	1
Brugia malayi	Cathepsin L-like precursor	0.0098	0.0062	0.1593
Leishmania major	cathepsin L-like protease	0.0098	0.0062	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0098	0.0062	0.0101
Onchocerca volvulus		0.0098	0.0062	0.1144
Leishmania major	cathepsin L-like protease	0.0098	0.0062	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0098	0.0062	0.0101
Brugia malayi	Cathepsin L-like precursor	0.0098	0.0062	0.1593
Loa Loa (eye worm)	hypothetical protein	0.0347	0.0392	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0098	0.0062	0.1144
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0098	0.0062	0.0101
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0098	0.0062	0.0101
Brugia malayi	Cathepsin L-like precursor	0.0098	0.0062	0.1593
Onchocerca volvulus		0.0319	0.0354	0.9
Brugia malayi	cathepsin L-like precursor	0.0065	0.002	0.0507
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0098	0.0062	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0098	0.0062	0.0101

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 7.5 nM	Inhibition of serine protease factor Xa enzyme.	ChEMBL.	9873692
Ki (binding)	= 7.5 nM	Inhibition of serine protease factor Xa enzyme.	ChEMBL.	9873692
Ki (binding)	= 74 nM	Inhibition of serine protease trypsin enzyme.	ChEMBL.	9873692
Ki (binding)	= 74 nM	Inhibition of serine protease trypsin enzyme.	ChEMBL.	9873692
Ki (binding)	= 500 nM	Inhibition of serine protease thrombin enzyme.	ChEMBL.	9873692
Ki (binding)	= 500 nM	Inhibition of serine protease thrombin enzyme.	ChEMBL.	9873692

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: CHEMBL317471

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 176299