TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 707.826 | Formula: C33H49N13O5
H donors: 10 H acceptors: 5 LogP: -1.97 Rotable bonds: 28
Rule of 5 violations (Lipinski): 3
SMILES: NC(=O)CC[C@@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)C(=N)N)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)Cc1ccccc1)CCCNC(=N)N
InChi: 1S/C33H49N13O5/c34-26(47)15-14-25(46-30(50)24(9-5-17-42-33(39)40)44-27(48)18-20-6-2-1-3-7-20)31(51)45-23(8-4-16-41-32(37)38)29(49)43-19-21-10-12-22(13-11-21)28(35)36/h1-3,6-7,10-13,23-25H,4-5,8-9,14-19H2,(H2,34,47)(H3,35,36)(H,43,49)(H,44,48)(H,45,51)(H,46,50)(H4,37,38,41)(H4,39,40,42)/t23-,24-,25-/m0/s1
InChiKey: DXMOBRIXZRCJDH-SDHOMARFSA-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	furin (paired basic amino acid cleaving enzyme)	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_127788	All targets in OG5_127788
Schistosoma japonicum	Proprotein convertase subtilisin/kexin type 6 precursor, putative	Get druggable targets OG5_127788	All targets in OG5_127788
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	Get druggable targets OG5_127788	All targets in OG5_127788
Echinococcus granulosus	proprotein convertase subtilisin:kexin type 5	Get druggable targets OG5_127788	All targets in OG5_127788
Echinococcus multilocularis	proprotein convertase subtilisin:kexin type 5	Get druggable targets OG5_127788	All targets in OG5_127788
Candida albicans	subtilisin-like endoprotease involved in processing C. albicans Sap2	Get druggable targets OG5_127788	All targets in OG5_127788
Brugia malayi	endoprotease bli-4 precursor	Get druggable targets OG5_127788	All targets in OG5_127788
Schistosoma japonicum	hypothetical protein	Get druggable targets OG5_127788	All targets in OG5_127788
Echinococcus multilocularis		Get druggable targets OG5_127788	All targets in OG5_127788
Brugia malayi	celfurPC protein	Get druggable targets OG5_127788	All targets in OG5_127788
Echinococcus granulosus	furin	Get druggable targets OG5_127788	All targets in OG5_127788
Candida albicans	subtilisin-like endoprotease involved in processing C. albicans Sap2	Get druggable targets OG5_127788	All targets in OG5_127788
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	Get druggable targets OG5_127788	All targets in OG5_127788
Schistosoma mansoni	subfamily S8B unassigned peptidase (S08 family)	Get druggable targets OG5_127788	All targets in OG5_127788
Loa Loa (eye worm)	endoprotease bli-4	Get druggable targets OG5_127788	All targets in OG5_127788
Schistosoma japonicum	Endoprotease bli-4 precursor, putative	Get druggable targets OG5_127788	All targets in OG5_127788
Giardia lamblia	High cysteine membrane protein Group 2	Get druggable targets OG5_127788	All targets in OG5_127788
Schistosoma japonicum	Furin-like protease 1, isoforms 1/1-X/2 precursor, putative	Get druggable targets OG5_127788	All targets in OG5_127788

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
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0039	0.0302	0.2833
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0073	0.1067	0.3122
Mycobacterium tuberculosis	Probable lipase LipE	0.0073	0.1067	0.1067
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0039	0.0302	0.0705
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0039	0.0302	0.0281
Schistosoma mansoni	sex comb on midleg homolog	0.0046	0.0457	0.0486
Echinococcus granulosus	proprotein convertase subtilisin:kexin type 5	0.0108	0.1846	0.4808
Loa Loa (eye worm)	proprotein convertase 2	0.0042	0.0357	0.1043
Trypanosoma brucei	hypothetical protein, conserved	0.0073	0.1067	1
Echinococcus granulosus	Furin 1	0.0042	0.0357	0.0234
Brugia malayi	neuroendocrine convertase 1 precursor	0.0111	0.1929	0.5642
Mycobacterium tuberculosis	Probable hydrolase	0.0073	0.1067	0.1067
Plasmodium vivax	hypothetical protein, conserved	0.0073	0.1067	0.5
Onchocerca volvulus	Polycomb protein Sfmbt homolog	0.0046	0.0457	0.2723
Trypanosoma cruzi	hypothetical protein, conserved	0.0073	0.1067	1
Onchocerca volvulus		0.0073	0.1067	0.6358
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0143	0.2659	0.4423
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0143	0.2659	0.7302
Mycobacterium tuberculosis	Probable esterase LipL	0.0073	0.1067	0.1067
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0073	0.1067	0.1577
Schistosoma mansoni	hypothetical protein	0.0281	0.5777	1
Loa Loa (eye worm)	hypothetical protein	0.0073	0.1067	0.3122
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0143	0.2659	0.7776
Trichomonas vaginalis	penicillin-binding protein, putative	0.0073	0.1067	0.531
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0143	0.2659	0.4423
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0038	0.028	0.0572
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0073	0.1067	0.2416
Brugia malayi	beta-lactamase family protein	0.0073	0.1067	0.3122
Loa Loa (eye worm)	endoprotease bli-4	0.0177	0.3419	1
Mycobacterium ulcerans	extragenic suppressor protein SuhB	0.0039	0.0302	0.2833
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0039	0.0302	0.0281
Trichomonas vaginalis	alpha-glucosidase, putative	0.0038	0.028	0.0572
Brugia malayi	beta-lactamase	0.0073	0.1067	0.3122
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0039	0.0302	1
Loa Loa (eye worm)	hypothetical protein	0.0073	0.1067	0.3122
Loa Loa (eye worm)	beta-lactamase	0.0073	0.1067	0.3122
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0073	0.1067	0.1067
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0143	0.2659	0.7302
Mycobacterium ulcerans	beta-lactamase	0.0073	0.1067	1
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0053	0.0602	0.1761
Echinococcus multilocularis	inositol monophosphatase 1	0.0039	0.0302	0.0068
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0039	0.0302	0.5
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0602	0.1761
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0143	0.2659	0.7776
Mycobacterium ulcerans	lipase LipD	0.0073	0.1067	1
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0073	0.1067	0.1067
Trichomonas vaginalis	inositol monophosphatase, putative	0.0039	0.0302	0.0705
Echinococcus granulosus	lysosomal alpha glucosidase	0.0173	0.3333	0.9372
Brugia malayi	proprotein convertase 2	0.0111	0.1929	0.5642
Schistosoma mansoni	alpha glucosidase	0.0038	0.028	0.017
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0143	0.2659	0.7302
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0053	0.0602	0.0746
Schistosoma mansoni	furin-1 (S08 family)	0.0077	0.1154	0.1732
Brugia malayi	endoprotease bli-4 precursor	0.0177	0.3419	1
Onchocerca volvulus		0.0073	0.1067	0.6358
Echinococcus multilocularis	polycomb protein SCMH1	0.0046	0.0457	0.0543
Trichomonas vaginalis	penicillin-binding protein, putative	0.0073	0.1067	0.531
Echinococcus multilocularis	proprotein convertase subtilisin:kexin type 5	0.0108	0.1846	0.4808
Giardia lamblia	High cysteine membrane protein Group 2	0.0066	0.0899	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0073	0.1067	0.3122
Mycobacterium tuberculosis	Conserved protein	0.0073	0.1067	0.1067
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0182	0.3537	1
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0053	0.0602	0.0988
Echinococcus multilocularis		0.0143	0.2643	0.7255
Onchocerca volvulus		0.01	0.1679	1
Loa Loa (eye worm)	hypothetical protein	0.0177	0.3419	1
Trichomonas vaginalis	esterase, putative	0.0073	0.1067	0.531
Echinococcus granulosus	furin	0.0177	0.3419	0.9636
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0182	0.3537	1
Schistosoma mansoni	subfamily S8B non-peptidase homologue (S08 family)	0.0042	0.0357	0.0306
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0173	0.3333	0.9749
Schistosoma mansoni	sex comb on midleg homolog	0.0046	0.0457	0.0486
Schistosoma mansoni	inositol monophosphatase	0.0039	0.0302	0.021
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0039	0.0302	0.0281
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0143	0.2659	0.4423
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0108	0.1846	1
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0042	0.0357	0.1032
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0039	0.0302	0.0705
Loa Loa (eye worm)	mbt repeat family protein	0.0046	0.0457	0.1337
Schistosoma mansoni	alpha-glucosidase	0.0149	0.2787	0.4652
Brugia malayi	mbt repeat family protein	0.0046	0.0457	0.1337
Brugia malayi	celfurPC protein	0.0143	0.2643	0.7732
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0053	0.0602	0.0988
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0173	0.3333	0.9372
Loa Loa (eye worm)	MBCTL1	0.0053	0.0602	0.1761
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0073	0.1067	0.1067
Loa Loa (eye worm)	hypothetical protein	0.0073	0.1067	0.3122
Echinococcus multilocularis	Furin 1	0.0042	0.0357	0.0234
Trichomonas vaginalis	alpha-glucosidase, putative	0.0038	0.028	0.0572
Toxoplasma gondii	ABC1 family protein	0.0073	0.1067	1
Loa Loa (eye worm)	hypothetical protein	0.0073	0.1067	0.3122
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0038	0.028	0.0572
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0042	0.0357	0.1032
Echinococcus granulosus	inositol monophosphatase 1	0.0039	0.0302	0.0068
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0173	0.3333	0.9372
Loa Loa (eye worm)	inositol-1	0.0039	0.0302	0.0884
Echinococcus granulosus	SAM and MBT domain containing protein	0.0046	0.0457	0.0543
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0039	0.0302	0.0281
Trichomonas vaginalis	D-aminoacylase, putative	0.0073	0.1067	0.531
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0042	0.0357	0.1032
Trichomonas vaginalis	alpha-glucosidase, putative	0.0038	0.028	0.0572
Mycobacterium leprae	possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ).	0.0035	0.0209	0.1957
Echinococcus granulosus	beta LACTamase domain containing family member	0.0073	0.1067	0.2416
Echinococcus multilocularis	neuroendocrine convertase 2	0.0111	0.1929	0.5062
Leishmania major	alpha glucosidase II subunit, putative	0.0038	0.028	0.2626
Mycobacterium tuberculosis	Probable lipase LipD	0.0073	0.1067	0.1067
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0982	0.2873
Leishmania major	hypothetical protein, conserved	0.0073	0.1067	1
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0042	0.0357	0.1032
Schistosoma mansoni	inositol monophosphatase	0.0039	0.0302	0.021
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0173	0.3333	0.9749
Trichomonas vaginalis	D-aminoacylase, putative	0.0073	0.1067	0.531
Onchocerca volvulus		0.0046	0.0457	0.2723
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0457	0.1337
Schistosoma mansoni	subfamily S8B unassigned peptidase (S08 family)	0.0177	0.3419	0.5783
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0143	0.2659	0.7302
Brugia malayi	mbt repeat family protein	0.0046	0.0457	0.1337
Mycobacterium ulcerans	hypothetical protein	0.0073	0.1067	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0038	0.028	0.0572
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0038	0.028	0.9268
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0046	0.0457	0.0486
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0108	0.1846	1
Mycobacterium tuberculosis	Inositol-1-monophosphatase SuhB	0.0035	0.0209	0.0209
Mycobacterium tuberculosis	Conserved protein	0.0073	0.1067	0.1067
Loa Loa (eye worm)	hypothetical protein	0.0073	0.1067	0.3122
Mycobacterium leprae	conserved hypothetical protein	0.0073	0.1067	1
Mycobacterium ulcerans	esterase/lipase LipP	0.0073	0.1067	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0073	0.1067	0.531
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0073	0.1067	0.1577
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0038	0.028	0.0572
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0053	0.0602	0.0988
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0038	0.028	0.082
Echinococcus granulosus	polycomb protein SCMH1	0.0046	0.0457	0.0543
Mycobacterium tuberculosis	Conserved protein	0.0073	0.1067	0.1067
Echinococcus granulosus	histone acetyltransferase MYST2	0.0053	0.0602	0.0988
Onchocerca volvulus		0.0073	0.1067	0.6358
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0038	0.028	0.9268
Brugia malayi	Inositol-1	0.0039	0.0302	0.0884
Brugia malayi	beta-lactamase family protein	0.0073	0.1067	0.3122
Trypanosoma cruzi	hypothetical protein, conserved	0.0073	0.1067	1
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0046	0.0457	0.0543
Trichomonas vaginalis	alpha-glucosidase, putative	0.0038	0.028	0.0572
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0038	0.028	0.0572
Loa Loa (eye worm)	hypothetical protein	0.0073	0.1067	0.3122
Mycobacterium leprae	Probable lipase LipE	0.0073	0.1067	1
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0042	0.0357	0.1032
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0073	0.1067	1
Schistosoma mansoni	alpha-glucosidase	0.0149	0.2787	0.4652
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0038	0.028	0.082
Echinococcus granulosus	neuroendocrine convertase 2	0.0111	0.1929	0.5062
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0042	0.0357	0.1032

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 13 nM	Inhibition of recombinant human furin expressed in CHO cells using pyroGlu- Arg-Thr-Lys-Arg-AMC as the substrate after 30 mins	ChEMBL.	21757345

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: CHEMBL1808915

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 1026420