TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 834.984 | Formula: C42H57F3N4O8S
H donors: 4 H acceptors: 8 LogP: 8.94 Rotable bonds: 18
Rule of 5 violations (Lipinski): 2
SMILES: O=C(c1ccc(cc1)S(=O)(=O)NC(=O)c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)NC(C(=O)N1[C@@H]2CCCC[C@@H]2C[C@@H]1C(=O)NC(C(=O)C(F)(F)F)C(C)C)C(C)C
InChi: 1S/C42H57F3N4O8S/c1-22(2)32(35(51)42(43,44)45)46-38(54)31-21-25-13-11-12-14-30(25)49(31)39(55)33(23(3)4)47-36(52)24-15-17-27(18-16-24)58(56,57)48-37(53)26-19-28(40(5,6)7)34(50)29(20-26)41(8,9)10/h15-20,22-23,25,30-33,50H,11-14,21H2,1-10H3,(H,46,54)(H,47,52)(H,48,53)/t25-,30-,31-,32?,33?/m1/s1
InChiKey: KDSGHZCSVQFYSO-YUUYRIBKSA-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
Toxoplasma gondii	vacuolar ATP synthase subunit A, putative	0.0055	0.1597	0.0826
Toxoplasma gondii	vacuolar ATP synthase subunit b, putative	0.018	1	1
Treponema pallidum	V-type ATP synthase subunit B	0.018	1	1
Mycobacterium tuberculosis	Probable ATP synthase alpha chain AtpA	0.008	0.3271	0.5
Toxoplasma gondii	ATP synthase beta subunit ATP-B	0.0055	0.1597	0.0826
Trypanosoma brucei	ATP synthase subunit beta, mitochondrial	0.0055	0.1597	0.0826
Leishmania major	ATPase beta subunit, putative	0.0055	0.1597	0.0826
Trypanosoma brucei	Vacuolar proton pump subunit B, putative	0.018	1	1
Mycobacterium leprae	PROBABLE ATP SYNTHASE ALPHA CHAIN ATPA	0.008	0.3271	0.5
Leishmania major	ATPase beta subunit, putative	0.0055	0.1597	0.0826
Echinococcus granulosus	nervana 2	0.007	0.2582	0.1902
Trichomonas vaginalis	ATP synthase, putative	0.018	1	1
Echinococcus granulosus	ATP synthase subunit beta mitochondrial	0.0055	0.1597	0.0826
Echinococcus multilocularis	nervana 2	0.007	0.2582	0.1902
Brugia malayi	vacuolar ATP synthase catalytic subunit A, osteoclast isoform	0.0055	0.1597	0.0826
Echinococcus multilocularis	ATP synthase subunit alpha, mitochondrial	0.008	0.3271	0.2654
Mycobacterium tuberculosis	Probable ATP synthase beta chain AtpD	0.008	0.3271	0.5
Schistosoma mansoni	sodium/potassium-dependent atpase beta subunit	0.007	0.2582	0.1902
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.007	0.2582	0.1902
Schistosoma mansoni	ATP synthase beta subunit	0.0055	0.1597	0.0826
Echinococcus granulosus	sodium:potassium transporting ATPase subunit	0.007	0.2582	0.1902
Giardia lamblia	Vacuolar ATP synthase catalytic subunit A	0.0055	0.1597	0.0826
Entamoeba histolytica	V-type ATPase, B subunit, putative	0.018	1	1
Trypanosoma cruzi	ATP synthase subunit beta, mitochondrial, putative	0.0055	0.1597	0.0826
Loa Loa (eye worm)	hypothetical protein	0.007	0.2582	0.1902
Trypanosoma brucei	V-type ATPase, A subunit, putative	0.0055	0.1597	0.0826
Echinococcus multilocularis	vacuolar H+ ATPase v1 sector subunit A	0.0055	0.1597	0.0826
Loa Loa (eye worm)	hypothetical protein	0.007	0.2582	0.1902
Mycobacterium ulcerans	F0F1 ATP synthase subunit alpha	0.008	0.3271	1
Schistosoma mansoni	sodium/potassium-dependent atpase beta subunit	0.007	0.2582	0.1902
Trichomonas vaginalis	vacuolar proton ATPase subunit A4, putative	0.0044	0.084	0.084
Plasmodium falciparum	V-type proton ATPase subunit B	0.018	1	1
Chlamydia trachomatis	V-type ATP synthase subunit B	0.018	1	1
Trichomonas vaginalis	vacuolar proton ATPase, putative	0.0044	0.084	0.084
Plasmodium falciparum	V-type proton ATPase catalytic subunit A	0.0055	0.1597	0.0826
Echinococcus multilocularis	ATP synthase subunit beta, mitochondrial	0.0055	0.1597	0.0826
Plasmodium vivax	ATP synthase alpha chain, putative	0.008	0.3271	0.2654
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.007	0.2582	0.1902
Entamoeba histolytica	vacuolar proton ATPase subunit, putative	0.0044	0.084	0.084
Wolbachia endosymbiont of Brugia malayi	ATP synthase F0F1 subunit alpha	0.008	0.3271	1
Trichomonas vaginalis	ATP synthase beta subunit, putative	0.0055	0.1597	0.1597
Echinococcus multilocularis	nervana 2	0.007	0.2582	0.1902
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.007	0.2582	0.1902
Schistosoma mansoni	sodium/potassium-dependent atpase beta subunit	0.007	0.2582	0.1902
Loa Loa (eye worm)	vacuolar ATP synthase subunit B	0.018	1	1
Leishmania major	ATPase alpha subunit	0.0048	0.1138	0.0325
Giardia lamblia	Vacuolar ATP synthase subunit B	0.018	1	1
Schistosoma mansoni	ATP synthase alpha subunit mitochondrial	0.008	0.3271	0.2654
Echinococcus multilocularis	nervana 2	0.007	0.2582	0.1902
Schistosoma mansoni	ATP synthase alpha subunit vacuolar	0.0055	0.1597	0.0826
Echinococcus multilocularis	vacuolar ATP synthase subunit b	0.018	1	1
Plasmodium vivax	vacuolar ATP synthase catalytic subunit A, putative	0.0055	0.1597	0.0826
Echinococcus granulosus	vacuolar H ATPase v1 sector subunit A	0.0055	0.1597	0.0826
Brugia malayi	ATP synthase beta chain, mitochondrial precursor, putative	0.0055	0.1597	0.0826
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.007	0.2582	0.1902
Plasmodium vivax	ATP synthase subunit beta, mitochondrial, putative	0.0055	0.1597	0.0826
Echinococcus granulosus	vacuolar ATP synthase subunit b	0.018	1	1
Entamoeba histolytica	V-type ATPase, A subunit, putative	0.0055	0.1597	0.1597
Trichomonas vaginalis	ATP synthase alpha subunit mitochondrial, putative	0.018	1	1
Echinococcus granulosus	nervana 2	0.007	0.2582	0.1902
Leishmania major	vacuolar ATP synthase subunit b, putative	0.018	1	1
Schistosoma mansoni	sodium / potassium ATPase beta chain	0.007	0.2582	0.1902
Trichomonas vaginalis	vacuolar proton ATPase, putative	0.0044	0.084	0.084
Trypanosoma cruzi	V-type ATPase, A subunit, putative	0.0055	0.1597	0.0826
Plasmodium vivax	vacuolar ATP synthase subunit b, putative	0.018	1	1
Schistosoma mansoni	transmemberane protein	0.007	0.2582	0.1902
Echinococcus granulosus	nervana 2	0.007	0.2582	0.1902
Trypanosoma brucei	ATP synthase F1, alpha subunit	0.0048	0.1138	0.0325
Trypanosoma cruzi	Vacuolar proton pump subunit B, putative	0.018	1	1
Echinococcus multilocularis	sodium:potassium transporting ATPase subunit	0.007	0.2582	0.1902
Trypanosoma brucei	ATP synthase F1, alpha subunit	0.0048	0.1138	0.0325
Onchocerca volvulus	ATP synthase subunit alpha, mitochondrial homolog	0.008	0.3271	1
Plasmodium falciparum	ATP synthase subunit beta, mitochondrial	0.0055	0.1597	0.0826
Mycobacterium leprae	PROBABLE ATP SYNTHASE BETA CHAIN ATPD	0.008	0.3271	0.5
Echinococcus granulosus	nervana 2	0.007	0.2582	0.1902
Treponema pallidum	V-type ATP synthase subunit B	0.018	1	1
Brugia malayi	ATP synthase alpha chain, mitochondrial precursor, putative	0.008	0.3271	0.2654
Loa Loa (eye worm)	vacuolar H ATPase family member	0.0055	0.1597	0.0826
Trypanosoma cruzi	V-type ATPase, A subunit, putative	0.0055	0.1597	0.0826
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.007	0.2582	0.1902
Echinococcus granulosus	ATP synthase subunit alpha mitochondrial	0.008	0.3271	0.2654
Schistosoma mansoni	ATP synthase subunit beta vacuolar	0.018	1	1
Plasmodium falciparum	ATP synthase F1, alpha subunit	0.008	0.3271	0.2654
Echinococcus multilocularis	nervana 2	0.007	0.2582	0.1902
Leishmania major	ATPase alpha subunit	0.0048	0.1138	0.0325
Leishmania major	vacuolar ATP synthase catalytic subunit A, putative	0.0055	0.1597	0.0826
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.007	0.2582	0.1902
Trypanosoma cruzi	V-type proton ATPase subunit B, putative	0.018	1	1
Entamoeba histolytica	vacuolar proton ATPase subunit, putative	0.0044	0.084	0.084

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 10 nM	Inhibitory concentration against ferric ascorbate-induced lipid peroxidation from rat liver microsomal preparation	ChEMBL.	9191969
IC50 (binding)	= 36 nM	Inhibitory concentration against Human Leukocyte Elastase from human sputum	ChEMBL.	9191969
IC50 (binding)	= 36 nM	Inhibitory concentration against Human Leukocyte Elastase from human sputum	ChEMBL.	9191969
Inhibition (functional)	= 0 %	Percentage inhibition of HLE induced hemorrhage in the hamster lung at 48 hours	ChEMBL.	9191969
Inhibition (functional)	= 0 %	Percentage inhibition of HLE induced hemorrhage in the hamster lung at 48 hours	ChEMBL.	9191969
Inhibition (functional)	= 11 %	Percentage inhibition of HLE induced hemorrhage in the hamster lung at 24 hours	ChEMBL.	9191969
Inhibition (functional)	= 11 %	Percentage inhibition of HLE induced hemorrhage in the hamster lung at 24 hours	ChEMBL.	9191969
Inhibition (functional)	= 40 %	Percentage inhibition of HLE induced hemorrhage in the hamster lung at 18 hours	ChEMBL.	9191969
Inhibition (functional)	= 40 %	Percentage inhibition of HLE induced hemorrhage in the hamster lung at 18 hours	ChEMBL.	9191969
Inhibition (functional)	= 53 %	Percentage inhibition of HLE induced hemorrhage in the hamster lung at 3 hours	ChEMBL.	9191969
Inhibition (functional)	= 53 %	Percentage inhibition of HLE induced hemorrhage in the hamster lung at 3 hours	ChEMBL.	9191969
Inhibition (functional)	= 71 %	Percentage inhibition of HLE induced hemorrhage in the hamster lung at 6 hours	ChEMBL.	9191969
Inhibition (functional)	= 71 %	Percentage inhibition of HLE induced hemorrhage in the hamster lung at 6 hours	ChEMBL.	9191969

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: CHEMBL300336

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 83672