TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 618.593 | Formula: C28H35F5N4O6
H donors: 2 H acceptors: 5 LogP: 3.6 Rotable bonds: 15
Rule of 5 violations (Lipinski): 2
SMILES: CC([C@@H](C(=O)N1CC[C@@H]1C(=O)NC(C(=O)C(C(F)(F)F)(F)F)C(C)C)NC(=O)c1ccc(cc1)C(=O)N1CCOCC1)C
InChi: 1S/C28H35F5N4O6/c1-15(2)20(22(38)27(29,30)28(31,32)33)34-24(40)19-9-10-37(19)26(42)21(16(3)4)35-23(39)17-5-7-18(8-6-17)25(41)36-11-13-43-14-12-36/h5-8,15-16,19-21H,9-14H2,1-4H3,(H,34,40)(H,35,39)/t19-,20?,21+/m1/s1
InChiKey: ZNBLKHJQRGAISE-TYVLQRECSA-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	elastase, neutrophil expressed	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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	transmembrane protease serine 3	elastase, neutrophil expressed	267 aa	236 aa	27.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	hypothetical protein	0.0055	0.157	0.1937
Loa Loa (eye worm)	intermediate filament protein	0.0032	0.0673	0.0655
Echinococcus granulosus	lamin dm0	0.0032	0.0673	0.0655
Entamoeba histolytica	hypothetical protein	0.0084	0.2706	1
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0037	0.085	0.0832
Schistosoma mansoni	lamin	0.0032	0.0673	0.0605
Echinococcus multilocularis	lamin dm0	0.0032	0.0673	0.0655
Mycobacterium ulcerans	DNA polymerase IV	0.0022	0.0266	0.5
Echinococcus multilocularis	muscleblind protein	0.0168	0.6032	0.6024
Echinococcus multilocularis	geminin	0.0193	0.6999	0.6993
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0084	0.2706	0.2692
Brugia malayi	Intermediate filament tail domain containing protein	0.0032	0.0673	0.0591
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0037	0.085	0.5
Echinococcus multilocularis	lamin	0.0032	0.0673	0.0655
Schistosoma mansoni	intermediate filament proteins	0.0032	0.0673	0.0605
Loa Loa (eye worm)	hypothetical protein	0.0032	0.065	0.0632
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0673	0.0655
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0116	0.3954	0.3902
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0037	0.085	0.5
Brugia malayi	Muscleblind-like protein	0.0168	0.6032	0.5998
Echinococcus multilocularis	GPCR, family 2	0.0037	0.0848	0.083
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0037	0.085	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0037	0.0848	0.0768
Schistosoma mansoni	hypothetical protein	0.0037	0.0848	0.0865
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0037	0.0848	0.083
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0266	0.3123
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0055	0.157	0.1496
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0032	0.0673	0.0655
Echinococcus granulosus	muscleblind protein	0.0168	0.6032	0.6024
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0266	0.3123
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0037	0.0848	0.083
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0266	0.3123
Trypanosoma brucei	DNA polymerase IV, putative	0.0022	0.0266	0.3123
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0037	0.085	0.0832
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0037	0.085	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0037	0.0848	0.083
Trichomonas vaginalis	DNA polymerase eta, putative	0.0022	0.0266	0.5
Echinococcus multilocularis	isocitrate dehydrogenase	0.0037	0.085	0.0832
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0266	0.3123
Loa Loa (eye worm)	hypothetical protein	0.0168	0.6032	0.6024
Brugia malayi	hypothetical protein	0.0084	0.2706	0.2642
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0266	0.3123
Echinococcus granulosus	intermediate filament protein	0.0032	0.0673	0.0655
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0037	0.085	0.0832
Loa Loa (eye worm)	hypothetical protein	0.0079	0.2517	0.2502
Giardia lamblia	DINP protein human, muc B family	0.0022	0.0266	0.5
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0037	0.0848	0.083
Trypanosoma brucei	DNA polymerase IV, putative	0.0022	0.0266	0.3123
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0037	0.085	1
Schistosoma mansoni	hypothetical protein	0.0193	0.6999	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0116	0.3954	0.3902
Onchocerca volvulus		0.0055	0.157	1
Trypanosoma brucei	DNA polymerase eta, putative	0.0022	0.0266	0.3123
Toxoplasma gondii	isocitrate dehydrogenase	0.0037	0.085	0.5
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0037	0.085	0.0868
Schistosoma mansoni	lamin	0.0032	0.0673	0.0605
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0037	0.085	1
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0017	0.0087	0.0067
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0266	0.3123
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0037	0.085	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0022	0.0266	0.3123
Loa Loa (eye worm)	hypothetical protein	0.0269	1	1
Echinococcus multilocularis	survival motor neuron protein 1	0.0269	1	1
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0022	0.0266	0.0247
Echinococcus granulosus	geminin	0.0193	0.6999	0.6993
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0266	0.3123
Entamoeba histolytica	hypothetical protein	0.0084	0.2706	1
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0266	0.0247
Schistosoma mansoni	hypothetical protein	0.0037	0.0848	0.0865
Brugia malayi	Latrophilin receptor protein 2	0.0037	0.0848	0.0768
Echinococcus granulosus	GPCR family 2	0.0037	0.0848	0.083
Echinococcus multilocularis	dna polymerase eta	0.0022	0.0266	0.0247
Schistosoma mansoni	hypothetical protein	0.0037	0.0848	0.0865
Mycobacterium ulcerans	DNA polymerase IV	0.0022	0.0266	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0266	0.3123
Loa Loa (eye worm)	hypothetical protein	0.0116	0.3954	0.3943
Loa Loa (eye worm)	hypothetical protein	0.0168	0.6032	0.6024
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0848	0.083
Trypanosoma brucei	unspecified product	0.0022	0.0266	0.3123
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0037	0.0848	0.083
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0266	0.3123
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0116	0.3954	0.3943
Entamoeba histolytica	hypothetical protein	0.0084	0.2706	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0079	0.2517	0.2451
Schistosoma mansoni	hypothetical protein	0.0037	0.0848	0.0865
Echinococcus granulosus	dna polymerase kappa	0.0022	0.0266	0.0247
Echinococcus multilocularis	muscleblind protein 1	0.0168	0.6032	0.6024
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0037	0.085	0.0832
Brugia malayi	intermediate filament protein	0.0032	0.0673	0.0591
Echinococcus granulosus	lamin	0.0032	0.0673	0.0655
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0037	0.085	0.0832
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0022	0.0266	0.0247
Brugia malayi	isocitrate dehydrogenase	0.0037	0.085	0.077
Entamoeba histolytica	hypothetical protein	0.0084	0.2706	1
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0022	0.0266	0.0247
Brugia malayi	Isocitrate dehydrogenase	0.0037	0.085	0.077
Brugia malayi	ImpB/MucB/SamB family protein	0.0022	0.0266	0.0181
Schistosoma mansoni	hypothetical protein	0.0084	0.2706	0.3625
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0022	0.0266	0.5
Schistosoma mansoni	transcription factor LCR-F1	0.0084	0.2706	0.3625
Schistosoma mansoni	hypothetical protein	0.0193	0.6999	1
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0037	0.085	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0022	0.0266	0.0181
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0084	0.2706	0.2692
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0037	0.085	0.0832
Echinococcus multilocularis	dna polymerase kappa	0.0022	0.0266	0.0247
Schistosoma mansoni	survival motor neuron protein	0.0055	0.157	0.1937
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0266	0.3123
Echinococcus granulosus	dna polymerase eta	0.0022	0.0266	0.0247
Schistosoma mansoni	hypothetical protein	0.0079	0.2517	0.3343
Toxoplasma gondii	isocitrate dehydrogenase	0.0037	0.085	0.5
Echinococcus multilocularis	musashi	0.0032	0.0673	0.0655
Echinococcus granulosus	survival motor neuron protein 1	0.0269	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= 0 %	In vivo percent inhibition of lung hemorrhage in 6-8 hamsters after administration of 25 mg/kg 2 hr before intratracheal instillation of HNE (50 ug)	ChEMBL.	9651152
Inhibition (functional)	= 0 %	In vivo percent inhibition of lung hemorrhage in 6-8 hamsters after administration of 25 mg/kg 4 hr before intratracheal instillation of HNE (50 ug)	ChEMBL.	9651152
Inhibition (functional)	= 57 %	In vivo percent inhibition of lung hemorrhage in 6-8 hamsters after administration of 25 mg/kg 1 hr before intratracheal instillation of HNE (25 ug)	ChEMBL.	9651152
Inhibition (functional)	= 79 %	In vivo HNE inhibitory activity of lung hemorrhage in 6-8 hamsters	ChEMBL.	9651152
Ki (binding)	= 34 nM	Inhibition of human neutrophil elastase in hamster lungs following 25 mg/kg pre-treatment before instillation of elastase.	ChEMBL.	9651152
Ki (binding)	= 34 nM	Inhibition of human neutrophil elastase in hamster lungs following 25 mg/kg pre-treatment before instillation of elastase.	ChEMBL.	9651152

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: CHEMBL405979

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 137211