TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 579.649 | Formula: C29H33F4N3O3S
H donors: 2 H acceptors: 4 LogP: 5.14 Rotable bonds: 13
Rule of 5 violations (Lipinski): 2
SMILES: N#CC(C1CC1)(C1CC1)NC(=O)[C@H](CC(F)(C)C)N[C@H](C(F)(F)F)c1ccc(cc1)c1ccc(cc1)S(=O)(=O)C
InChi: 1S/C29H33F4N3O3S/c1-27(2,30)16-24(26(37)36-28(17-34,21-10-11-21)22-12-13-22)35-25(29(31,32)33)20-6-4-18(5-7-20)19-8-14-23(15-9-19)40(3,38)39/h4-9,14-15,21-22,24-25,35H,10-13,16H2,1-3H3,(H,36,37)/t24-,25-/m0/s1
InChiKey: PWWGDVHDJFGGSR-DQEYMECFSA-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

No curated genes were found associated with this compound

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
Onchocerca volvulus		0.0086	0.2924	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0086	0.2924	0.2924
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0086	0.2924	1
Onchocerca volvulus	Cathepsin L homolog	0.0086	0.2924	1
Echinococcus granulosus	muscleblind protein	0.0174	0.95	0.95
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.007	0.1716	0.5868
Entamoeba histolytica	cysteine proteinase, putative	0.0059	0.093	0.3182
Plasmodium vivax	vivapain-2	0.0086	0.2924	1
Loa Loa (eye worm)	hypothetical protein	0.0174	0.95	0.9474
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0086	0.2924	1
Loa Loa (eye worm)	hypothetical protein	0.0059	0.093	0.0456
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0181	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0086	0.2924	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0086	0.2924	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0059	0.093	0.3182
Onchocerca volvulus	Cathepsin L homolog	0.0086	0.2924	1
Loa Loa (eye worm)	fibroinase	0.0086	0.2924	0.2554
Brugia malayi	cathepsin L-like precursor	0.0059	0.093	0.093
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0086	0.2924	1
Echinococcus granulosus	cathepsin b	0.0181	1	1
Leishmania major	cathepsin L-like protease	0.0086	0.2924	1
Echinococcus multilocularis	muscleblind protein 1	0.0174	0.95	0.95
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.0496	0.0496
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0086	0.2924	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0086	0.2924	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0086	0.2924	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0086	0.2924	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0086	0.2924	1
Leishmania major	cathepsin L-like protease	0.0086	0.2924	1
Echinococcus granulosus	cathepsin l1	0.0086	0.2924	0.2924
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0053	0.0496	0.0496
Onchocerca volvulus	Cathepsin F homolog	0.0086	0.2924	1
Onchocerca volvulus		0.0086	0.2924	1
Leishmania major	cathepsin L-like protease	0.0086	0.2924	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0086	0.2924	1
Echinococcus multilocularis	cathepsin b	0.0181	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0086	0.2924	1
Echinococcus granulosus	cathepsin l1	0.0059	0.093	0.093
Echinococcus multilocularis	cathepsin b	0.0181	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0086	0.2924	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0086	0.2924	1
Echinococcus multilocularis	cysteine protease	0.0086	0.2924	0.2924
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.0496	0.0496
Loa Loa (eye worm)	ctsf protein	0.0086	0.2924	0.2554
Brugia malayi	Cathepsin L-like precursor	0.0086	0.2924	0.2924
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0086	0.2924	0.2924
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.007	0.1716	0.1716
Echinococcus multilocularis	muscleblind protein	0.0174	0.95	0.95
Giardia lamblia	Cathepsin B precursor	0.007	0.1716	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0086	0.2924	1
Loa Loa (eye worm)	hypothetical protein	0.0059	0.093	0.0456
Onchocerca volvulus		0.0086	0.2924	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0086	0.2924	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0181	1	1
Loa Loa (eye worm)	cysteine protease	0.0086	0.2924	0.2554
Leishmania major	cysteine peptidase A (CPA)	0.0086	0.2924	1
Entamoeba histolytica	cysteine proteinase, putative	0.0086	0.2924	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0181	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0086	0.2924	1
Onchocerca volvulus		0.0086	0.2924	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0086	0.2924	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0086	0.2924	0.2924
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0086	0.2924	0.2924
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0086	0.2924	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0181	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0086	0.2924	1
Brugia malayi	Cathepsin L-like precursor	0.0086	0.2924	0.2924
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0086	0.2924	1
Brugia malayi	Cathepsin L-like precursor	0.0086	0.2924	0.2924
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0059	0.093	0.093
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0086	0.2924	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0053	0.0496	0.0496
Echinococcus multilocularis	cathepsin L cysteine protease	0.0086	0.2924	0.2924
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0086	0.2924	0.2924
Leishmania major	cathepsin L-like protease	0.0086	0.2924	1
Onchocerca volvulus		0.0086	0.2924	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0086	0.2924	0.2554
Echinococcus granulosus	cathepsin b	0.0181	1	1
Brugia malayi	Cathepsin L-like precursor	0.0059	0.093	0.093
Leishmania major	cathepsin L-like protease	0.0086	0.2924	1
Onchocerca volvulus		0.0086	0.2924	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0086	0.2924	1
Echinococcus multilocularis	cysteine protease	0.0086	0.2924	0.2924
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0059	0.093	0.093
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0086	0.2924	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0086	0.2924	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0086	0.2924	0.2554
Toxoplasma gondii	cathepsin CPL	0.0086	0.2924	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0086	0.2924	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0053	0.0496	0.0496
Schistosoma mansoni	cathepsin F (C01 family)	0.0086	0.2924	0.2924
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0086	0.2924	1
Leishmania major	cathepsin L-like protease	0.0086	0.2924	1
Brugia malayi	Muscleblind-like protein	0.0174	0.95	0.95
Trypanosoma cruzi	cysteine peptidase, putative	0.0086	0.2924	0.2924
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.007	0.1716	0.1716
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0086	0.2924	1
Plasmodium vivax	vivapain-2	0.0086	0.2924	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0086	0.2924	0.2924
Schistosoma mansoni	cathepsin F (C01 family)	0.0059	0.093	0.093
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.0496	0.0496
Loa Loa (eye worm)	hypothetical protein	0.0086	0.2924	0.2554
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0086	0.2924	1
Brugia malayi	Cathepsin L-like precursor	0.0086	0.2924	0.2924
Trypanosoma cruzi	cysteine peptidase, putative	0.0086	0.2924	0.2924
Leishmania major	cathepsin L-like protease	0.0086	0.2924	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0059	0.093	0.3182
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0086	0.2924	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.007	0.1716	0.5868
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0086	0.2924	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.0496	0.0496
Echinococcus multilocularis	cathepsin L cysteine protease	0.0086	0.2924	0.2924
Leishmania major	cathepsin L-like protease	0.0086	0.2924	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0086	0.2924	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.0496	0.0496
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0086	0.2924	1
Giardia lamblia	Cathepsin B precursor	0.007	0.1716	0.5
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0086	0.2924	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0086	0.2924	1
Loa Loa (eye worm)	cathepsin B	0.007	0.1716	0.1283
Brugia malayi	Cathepsin L-like precursor	0.0086	0.2924	0.2924
Loa Loa (eye worm)	hypothetical protein	0.0174	0.95	0.9474
Loa Loa (eye worm)	hypothetical protein	0.0181	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0086	0.2924	0.2924
Entamoeba histolytica	cysteine proteinase, putative	0.0086	0.2924	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0086	0.2924	1
Brugia malayi	Papain family cysteine protease containing protein	0.0086	0.2924	0.2924
Giardia lamblia	Cathepsin B precursor	0.007	0.1716	0.5
Loa Loa (eye worm)	hypothetical protein	0.0059	0.093	0.0456
Onchocerca volvulus		0.0086	0.2924	1
Brugia malayi	Cathepsin L-like precursor	0.0086	0.2924	0.2924
Brugia malayi	Cathepsin L-like precursor	0.0059	0.093	0.093
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0086	0.2924	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0086	0.2924	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0086	0.2924	0.2924
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0086	0.2924	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0181	1	1
Entamoeba histolytica	cysteine protease, putative	0.0086	0.2924	1

Activities

Activity type	Activity value	Assay description	Source	Reference
CL (ADMET)	= 0.13 ml/min.kg	Clearance in dog at 5 mg/kg, po	ChEMBL.	18226527
CL (ADMET)	= 2 ml/min.kg	Clearance in rat at 10 mg/kg, po	ChEMBL.	18226527
CL (ADMET)	= 6.1 ml/min.kg	Clearance in rhesus monkey at 5 mg/kg, po	ChEMBL.	18226527
F (ADMET)	= 6 %	Oral bioavailability in dog at 5 mg/kg	ChEMBL.	18226527
F (ADMET)	= 7 %	Oral bioavailability in rhesus monkey at 5 mg/kg	ChEMBL.	18226527
F (ADMET)	= 8 %	Oral bioavailability in rat at 10 mg/kg	ChEMBL.	18226527
IC50 (binding)	= 0.2 nM	Inhibition of humanized rabbit cathepsin K	ChEMBL.	18226527
IC50 (binding)	= 0.2 nM	Inhibition of human cathepsin K	ChEMBL.	18226527
IC50 (binding)	= 1 nM	Inhibition of rabbit cathepsin K	ChEMBL.	18226527
IC50 (binding)	> 10 nM	Inhibition of cathepsin C (unknown origin)	ChEMBL.	18226527
IC50 (binding)	> 10 nM	Inhibition of cathepsin H (unknown origin)	ChEMBL.	18226527
IC50 (binding)	> 10 nM	Inhibition of cathepsin Z (unknown origin)	ChEMBL.	18226527
IC50 (functional)	= 23 nM	Inhibition of bone resorption in rabbit osteoclast	ChEMBL.	18226527
IC50 (binding)	= 45 nM	Inhibition of cathepsin S (unknown origin) in human ramos cells	ChEMBL.	18226527
IC50 (binding)	= 60 nM	Inhibition of cathepsin S (unknown origin)	ChEMBL.	18226527
IC50 (binding)	= 762 nM	Inhibition of cathepsin V (unknown origin)	ChEMBL.	18226527
IC50 (binding)	= 795 nM	Inhibition of cathepsin F(unknown origin)	ChEMBL.	18226527
IC50 (binding)	= 1034 nM	Inhibition of cathepsin B (unknown origin)	ChEMBL.	18226527
IC50 (binding)	= 1050 nM	Inhibition of cathepsin B (unknown origin) in human HepG2 cells	ChEMBL.	18226527
IC50 (binding)	= 2995 nM	Inhibition of cathepsin L (unknown origin)	ChEMBL.	18226527
IC50 (binding)	= 4843 nM	Inhibition of cathepsin L (unknown origin) in human HepG2 cells	ChEMBL.	18226527
IC50 (functional)	= 0.001 uM	Inhibition of MHC 2 invariant chain iip10 in mouse splenocytes	ChEMBL.	18226527
IC50 (functional)	= 1.5 uM	Inhibition of antigen presenting mouse B cells	ChEMBL.	18226527
Stabilty (ADMET)	= 96 %	Metabolic stability in rat hepatocyte at 20 uM after 2 hrs assessed as recovery of parent compound	ChEMBL.	18226527
Stabilty (ADMET)	= 98 %	Metabolic stability in rhesus monkey hepatocyte at 20 uM after 2 hrs assessed as recovery of parent compound	ChEMBL.	18226527
Stabilty (ADMET)	> 99 %	Metabolic stability in human hepatocyte at 20 uM after 2 hrs assessed as recovery of parent compound	ChEMBL.	18226527
Stabilty (ADMET)	> 99 %	Metabolic stability in dog hepatocyte at 20 uM after 2 hrs assessed as recovery of parent compound	ChEMBL.	18226527
t1/2 (ADMET)	= 6 hr	Half life in rat at 10 mg/kg, po	ChEMBL.	18226527
t1/2 (ADMET)	= 18 hr	Half life in rhesus monkey at 5 mg/kg, po	ChEMBL.	18226527
t1/2 (ADMET)	= 57 hr	Half life in dog at 5 mg/kg, po	ChEMBL.	18226527
Vdss (ADMET)	= 0.6 L/Kg	Volume of distribution at steady state in dog at 5 mg/kg, po	ChEMBL.	18226527
Vdss (ADMET)	= 1.1 L/Kg	Volume of distribution at steady state in rat at 10 mg/kg, po	ChEMBL.	18226527
Vdss (ADMET)	= 1.6 L/Kg	Volume of distribution at steady state in rhesus monkey at 5 mg/kg, po	ChEMBL.	18226527

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: 524343

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 507278