TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 689.186 | Formula: C31H40ClF3N4O6S
H donors: 4 H acceptors: 6 LogP: 2.96 Rotable bonds: 14
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)C(F)(F)F.NCc1ccc(cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](NS(=O)(=O)Cc1ccccc1)CC1CCCCC1)Cl
InChi: 1S/C29H39ClN4O4S.C2HF3O2/c30-25-14-13-23(18-31)24(17-25)19-32-28(35)27-12-7-15-34(27)29(36)26(16-21-8-3-1-4-9-21)33-39(37,38)20-22-10-5-2-6-11-22;3-2(4,5)1(6)7/h2,5-6,10-11,13-14,17,21,26-27,33H,1,3-4,7-9,12,15-16,18-20,31H2,(H,32,35);(H,6,7)/t26-,27+;/m1./s1
InChiKey: CRHRPKSTHUFKST-OUPRKWGVSA-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	suppression of tumorigenicity 14 (colon carcinoma)	Starlite/ChEMBL	References
Homo sapiens	transmembrane protease, serine 6	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Trypanosoma brucei	pyruvate kinase 1, putative	0.0037	0.1874	0.8192
Brugia malayi	Pyruvate kinase, M2 isozyme	0.0037	0.1874	0.5235
Mycobacterium tuberculosis	Probable dehydrogenase	0.0095	0.6774	0.8837
Schistosoma mansoni	hypothetical protein	0.0021	0.0578	0.0578
Trypanosoma brucei	trypanothione reductase	0.0042	0.2288	1
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0014	0	0.5
Onchocerca volvulus	Pyruvate kinase homolog	0.0037	0.1874	0.4318
Brugia malayi	Pyruvate kinase, muscle isozyme	0.0037	0.1874	0.5235
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0042	0.2335	1
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0014	0	0.5
Chlamydia trachomatis	pyruvate kinase	0.0037	0.1874	1
Toxoplasma gondii	pyruvate kinase PyKII	0.0019	0.0371	0.1624
Onchocerca volvulus	Pyruvate kinase homolog	0.0037	0.1874	0.4318
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0095	0.6774	0.8837
Brugia malayi	SEA domain containing protein	0.0057	0.358	1
Echinococcus multilocularis	pyruvate kinase	0.0019	0.0371	0.1591
Echinococcus multilocularis	pyruvate kinase	0.0037	0.1874	0.8028
Echinococcus granulosus	pyruvate kinase	0.0019	0.0371	0.1591
Giardia lamblia	Pyruvate kinase	0.0019	0.0371	0.1982
Plasmodium falciparum	pyruvate kinase 2	0.0019	0.0371	0.1624
Giardia lamblia	Pyruvate kinase	0.0037	0.1874	1
Mycobacterium tuberculosis	Probable pyruvate kinase PykA	0.0037	0.1874	0.2445
Onchocerca volvulus		0.0057	0.358	1
Toxoplasma gondii	thioredoxin reductase	0.0042	0.2288	1
Echinococcus multilocularis	pyruvate kinase	0.0029	0.1224	0.5242
Treponema pallidum	NADH oxidase	0.0014	0	0.5
Brugia malayi	CUB domain containing protein	0.0015	0.0057	0.0158
Echinococcus multilocularis	pyruvate kinase	0.0037	0.1874	0.8028
Echinococcus granulosus	pyruvate kinase	0.0019	0.0371	0.1591
Loa Loa (eye worm)	DOMON domain-containing protein	0.0057	0.358	1
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0095	0.6774	0.8461
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0021	0.0578	0.2527
Plasmodium falciparum	glutathione reductase	0.0042	0.2288	1
Plasmodium falciparum	cysteine repeat modular protein 1	0.0021	0.0578	0.2527
Echinococcus multilocularis	pyruvate kinase	0.0019	0.0371	0.1591
Loa Loa (eye worm)	hypothetical protein	0.0057	0.358	1
Echinococcus granulosus	pyruvate kinase	0.0019	0.0371	0.1591
Echinococcus granulosus	pyruvate kinase	0.0037	0.1874	0.8028
Plasmodium vivax	pyruvate kinase, putative	0.0037	0.1874	0.8192
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0105	0.7665	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0042	0.2288	1
Schistosoma mansoni	pyruvate kinase	0.0037	0.1874	0.1874
Onchocerca volvulus		0.0057	0.358	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.094	0.2507
Echinococcus granulosus	pyruvate kinase	0.0037	0.1874	0.8028
Plasmodium vivax	thioredoxin reductase, putative	0.0042	0.2288	1
Entamoeba histolytica	pyruvate kinase, putative	0.0026	0.094	0.5
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0025	0.0869	0.0869
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0042	0.2288	0.2985
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0037	0.1874	0.8192
Leishmania major	trypanothione reductase	0.0042	0.2288	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.1874	0.5159
Onchocerca volvulus		0.0057	0.358	1
Trypanosoma brucei	pyruvate kinase 1	0.0037	0.1874	0.8192
Loa Loa (eye worm)	thioredoxin reductase	0.0042	0.2288	0.6333
Schistosoma mansoni	hypothetical protein	0.0057	0.358	0.358
Toxoplasma gondii	pyruvate kinase PyK1	0.0037	0.1874	0.8192
Plasmodium falciparum	pyruvate kinase	0.0037	0.1874	0.8192
Onchocerca volvulus	Pyruvate kinase homolog	0.0037	0.1874	0.4318
Onchocerca volvulus		0.0057	0.358	1
Onchocerca volvulus		0.0057	0.358	1
Plasmodium vivax	glutathione reductase, putative	0.0042	0.2288	1
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0037	0.1874	0.8192
Schistosoma mansoni	pyruvate kinase	0.0037	0.1874	0.1874
Brugia malayi	Kringle domain containing protein	0.0021	0.0578	0.1615
Schistosoma mansoni	pyruvate kinase	0.0019	0.0371	0.0371
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0095	0.6774	0.8837
Trichomonas vaginalis	pyruvate kinase, putative	0.0037	0.1874	1
Loa Loa (eye worm)	glutathione reductase	0.0042	0.2288	0.6333
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0578	0.148
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0105	0.7665	1
Mycobacterium tuberculosis	Probable reductase	0.0095	0.6774	0.8837
Loa Loa (eye worm)	pyruvate kinase	0.0037	0.1874	0.5159
Leishmania major	pyruvate kinase	0.0037	0.1874	0.8192
Leishmania major	hypothetical protein, conserved	0.0021	0.0578	0.2527
Brugia malayi	Thioredoxin reductase	0.0042	0.2288	0.6391
Echinococcus multilocularis	tissue type plasminogen activator	0.0021	0.0578	0.2476
Mycobacterium tuberculosis	Probable oxidoreductase	0.0105	0.7665	1
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0105	0.7665	1
Loa Loa (eye worm)	TK/ROR protein kinase	0.0021	0.0578	0.148
Mycobacterium ulcerans	pyruvate kinase	0.0037	0.1874	1
Brugia malayi	Protein kinase domain containing protein	0.0021	0.0578	0.1615
Loa Loa (eye worm)	pyruvate kinase-PB	0.0026	0.094	0.2507
Leishmania major	pyruvate kinase	0.0037	0.1874	0.8192
Brugia malayi	Muscle positioning protein 4	0.0057	0.358	1
Brugia malayi	glutathione reductase	0.0042	0.2288	0.6391
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0095	0.6774	0.8837
Trypanosoma cruzi	hypothetical protein, conserved	0.0021	0.0578	0.2527
Loa Loa (eye worm)	hypothetical protein	0.0057	0.358	1
Loa Loa (eye worm)	pyruvate kinase	0.0037	0.1874	0.5159
Plasmodium vivax	pyruvate kinase 2, putative	0.0019	0.0371	0.1624
Loa Loa (eye worm)	pyruvate kinase	0.0037	0.1874	0.5159
Plasmodium falciparum	thioredoxin reductase	0.0042	0.2288	1
Echinococcus multilocularis	pyruvate kinase	0.0019	0.0371	0.1591
Echinococcus granulosus	thioredoxin glutathione reductase	0.0042	0.2335	1
Toxoplasma gondii	kringle domain-containing protein	0.0021	0.0578	0.2527
Trichomonas vaginalis	pyruvate kinase, putative	0.0037	0.1874	1
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0095	0.6774	0.8837
Echinococcus granulosus	tissue type plasminogen activator	0.0021	0.0578	0.2476

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.108 nM	Inhibition of human thrombin	ChEMBL.	20684597
Ki (binding)	= 2.1 uM	Inhibition of human recombinant matriptase catalytic domain expressed in HEK293 cells after 20 mins	ChEMBL.	20684597
Ki (binding)	> 10 uM	Inhibition of human recombinant matriptase 2 expressed in HEK293 cells in conditioned medium after 20 mins	ChEMBL.	20684597
Ki (binding)	> 10 uM	Inhibition of human purified matriptase 2 catalytic domain expressed in HEK293 cells after 20 mins	ChEMBL.	20684597

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: CHEMBL1215086

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 1130726