TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 788.932 | Formula: C41H56N8O8
H donors: 8 H acceptors: 9 LogP: 1.27 Rotable bonds: 24
Rule of 5 violations (Lipinski): 3
SMILES: CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N1CCCC[C@@H]1C(=O)N[C@H](C(=O)O)Cc1ccccc1)Cc1[nH]cnc1)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)N)Cc1ccc(cc1)O)C
InChi: 1S/C41H56N8O8/c1-5-25(4)35(48-36(51)30(45-38(53)34(42)24(2)3)19-27-14-16-29(50)17-15-27)39(54)46-31(21-28-22-43-23-44-28)40(55)49-18-10-9-13-33(49)37(52)47-32(41(56)57)20-26-11-7-6-8-12-26/h6-8,11-12,14-17,22-25,30-35,50H,5,9-10,13,18-21,42H2,1-4H3,(H,43,44)(H,45,53)(H,46,54)(H,47,52)(H,48,51)(H,56,57)/t25-,30-,31-,32-,33+,34-,35-/m0/s1
InChiKey: SQWZNTJOPGXAGA-RQCPJVKZSA-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	leucyl/cystinyl aminopeptidase	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
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0042	0.0347	0.0218
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0038	0.0292	0.8406
Onchocerca volvulus		0.0032	0.0197	0.0326
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0038	0.0292	0.0161
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0024	0.0089	0.2568
Schistosoma mansoni	hypothetical protein	0.0042	0.0342	0.0213
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0442	0.0314
Entamoeba histolytica	hypothetical protein	0.0037	0.0272	0.1641
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0042	0.0347	0.0218
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0197	0.0065
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0506	0.0883
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0292	0.0509
Entamoeba histolytica	hypothetical protein	0.0037	0.0272	0.1641
Echinococcus granulosus	sterol regulatory element binding protein	0.0043	0.0365	0.0188
Leishmania major	aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.0042	0.0347	1
Brugia malayi	CHE-14 protein	0.0043	0.0365	0.0488
Onchocerca volvulus		0.0038	0.0292	0.0614
Echinococcus multilocularis	Niemann Pick C1 protein	0.0144	0.1829	0.172
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0245	0.3284	1
Mycobacterium tuberculosis	Probable hydrolase	0.0038	0.0292	0.0888
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0032	0.0197	0.0065
Echinococcus multilocularis	protein patched	0.0043	0.0365	0.0236
Entamoeba histolytica	hypothetical protein	0.0037	0.0272	0.1641
Onchocerca volvulus		0.0155	0.1984	0.5741
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0038	0.0292	0.0359
Trichomonas vaginalis	conserved hypothetical protein	0.0043	0.0365	0.0236
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0292	0.0509
Echinococcus granulosus	Niemann Pick C1 protein	0.0101	0.1201	0.104
Echinococcus granulosus	histone lysine methyltransferase setb	0.0032	0.0197	0.0017
Schistosoma mansoni	patched 1	0.0043	0.0365	0.0236
Schistosoma mansoni	hypothetical protein	0.0042	0.0342	0.0213
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0042	0.0347	0.0218
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0292	0.0509
Entamoeba histolytica	hypothetical protein	0.0037	0.0272	0.1641
Brugia malayi	hypothetical protein	0.0037	0.0272	0.0323
Mycobacterium ulcerans	beta-lactamase	0.0038	0.0292	0.8406
Schistosoma mansoni	hypothetical protein	0.0042	0.0342	0.0213
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.0042	0.0347	1
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0089	0.0155
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.0442	0.0314
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0042	0.0347	0.0218
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0197	0.0065
Loa Loa (eye worm)	aminopeptidase N	0.0042	0.0347	0.0605
Plasmodium vivax	SET domain protein, putative	0.0032	0.0197	0.6748
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0038	0.0292	0.0161
Brugia malayi	hypothetical protein	0.0042	0.0347	0.0457
Schistosoma mansoni	hypothetical protein	0.0174	0.2257	0.2153
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0038	0.0292	0.0509
Echinococcus multilocularis	Peptidase M1, membrane alanine aminopeptidase, N terminal	0.0042	0.0347	0.0218
Trypanosoma brucei	metallo-peptidase, Clan MA(E) Family M1	0.0042	0.0347	1
Brugia malayi	beta-lactamase family protein	0.0038	0.0292	0.0359
Echinococcus granulosus	expressed conserved protein	0.0095	0.1112	0.0949
Loa Loa (eye worm)	hypothetical protein	0.0101	0.1201	0.2094
Brugia malayi	hypothetical protein	0.0155	0.1984	0.3356
Mycobacterium tuberculosis	Conserved protein	0.0038	0.0292	0.0888
Mycobacterium tuberculosis	Probable esterase LipL	0.0038	0.0292	0.0888
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0038	0.0292	0.0888
Mycobacterium tuberculosis	Probable lipase LipE	0.0038	0.0292	0.0888
Echinococcus granulosus	geminin	0.0174	0.2257	0.2115
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0089	0.2568
Onchocerca volvulus		0.0038	0.0292	0.0614
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.0442	0.0267
Brugia malayi	beta-lactamase	0.0038	0.0292	0.0359
Trypanosoma cruzi	aminopeptidase, putative	0.0042	0.0347	1
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0032	0.0197	0.0065
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.0292	0.7423
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.0442	0.0267
Brugia malayi	Pre-SET motif family protein	0.0032	0.0197	0.0191
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0038	0.0292	0.0888
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0365	0.0636
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0042	0.0347	0.017
Entamoeba histolytica	aminopeptidase, putative	0.0042	0.0347	0.232
Echinococcus multilocularis	Niemann Pick C1 protein	0.0101	0.1201	0.1083
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0197	0.0065
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0089	0.2568
Brugia malayi	beta-lactamase family protein	0.0038	0.0292	0.0359
Mycobacterium ulcerans	esterase/lipase LipP	0.0038	0.0292	0.8406
Echinococcus multilocularis	geminin	0.0174	0.2257	0.2153
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0292	0.0509
Plasmodium vivax	hypothetical protein, conserved	0.0038	0.0292	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0132	0.0231
Schistosoma mansoni	hypothetical protein	0.0037	0.0272	0.0141
Brugia malayi	Niemann-Pick C1 protein precursor	0.0101	0.1201	0.1969
Schistosoma mansoni	hypothetical protein	0.0174	0.2257	0.2153
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0024	0.0089	0.2568
Echinococcus granulosus	Niemann Pick C1 protein	0.0144	0.1829	0.1679
Schistosoma mansoni	fatty acid binding protein	0.012	0.1473	0.1359
Echinococcus multilocularis	aminopeptidase N	0.0042	0.0347	0.0218
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0024	0.0089	0.0271
Leishmania major	hypothetical protein, conserved	0.0038	0.0292	0.7856
Echinococcus multilocularis	sterol regulatory element binding protein	0.0043	0.0365	0.0236
Brugia malayi	Peptidase family M1 containing protein	0.0042	0.0347	0.0457
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0038	0.0292	0.0888
Toxoplasma gondii	ABC1 family protein	0.0038	0.0292	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0089	0.2568
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0024	0.0089	0.2568
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0043	0.0365	0.0636
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0103	0.1223	0.1106
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0292	0.0509
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0038	0.0292	0.0161
Schistosoma mansoni	transcription factor LCR-F1	0.0037	0.0272	0.0141
Mycobacterium ulcerans	lipase LipD	0.0038	0.0292	0.8406
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0222	0.2946	0.5137
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0024	0.0089	0.2568
Loa Loa (eye worm)	hypothetical protein	0.0155	0.1984	0.3459
Echinococcus multilocularis	microtubule associated protein 2	0.0708	1	1
Brugia malayi	Pre-SET motif family protein	0.0222	0.2946	0.506
Mycobacterium ulcerans	hypothetical protein	0.0024	0.0089	0.2568
Loa Loa (eye worm)	lipocalin/cytosolic fatty-acid binding protein family protein	0.0414	0.5735	1
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0042	0.0347	0.0179
Mycobacterium leprae	Probable lipase LipE	0.0038	0.0292	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0132	0.0231
Trypanosoma brucei	Aminopeptidase M1, putative	0.0042	0.0347	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0024	0.0089	0.0271
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0042	0.0347	0.0218
Echinococcus multilocularis	expressed conserved protein	0.0095	0.1112	0.0993
Plasmodium falciparum	acyl-CoA synthetase	0.0018	0	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0442	0.0314
Schistosoma mansoni	fatty acid binding protein	0.012	0.1473	0.1359
Schistosoma mansoni	hypothetical protein	0.0042	0.0342	0.0213
Brugia malayi	Lipocalin / cytosolic fatty-acid binding protein family protein	0.0414	0.5735	1
Echinococcus multilocularis	fatty acid binding protein FABP2	0.0047	0.0421	0.0292
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0442	0.0314
Echinococcus granulosus	fatty acid binding protein, adipocyte	0.0047	0.0421	0.0245
Trichomonas vaginalis	set domain proteins, putative	0.0252	0.339	1
Schistosoma mansoni	cytosol alanyl aminopeptidase (M01 family)	0.0042	0.0347	0.0218
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0042	0.0347	0.0179
Mycobacterium ulcerans	hypothetical protein	0.0038	0.0292	0.8406
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0049	0.0442	0.0625
Onchocerca volvulus		0.0038	0.0292	0.0614
Brugia malayi	Peptidase family M1 containing protein	0.0042	0.0347	0.0457
Echinococcus granulosus	beta LACTamase domain containing family member	0.0038	0.0292	0.0114
Mycobacterium leprae	conserved hypothetical protein	0.0038	0.0292	1
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0101	0.1201	1
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0042	0.0347	0.0218
Mycobacterium tuberculosis	Probable lipase LipD	0.0038	0.0292	0.0888
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.0292	0.7423
Echinococcus multilocularis	protein dispatched 1	0.0049	0.0454	0.0326
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.0042	0.0347	1
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0042	0.0347	0.017
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0089	0.0155
Mycobacterium tuberculosis	Conserved protein	0.0038	0.0292	0.0888
Loa Loa (eye worm)	beta-lactamase	0.0038	0.0292	0.0509
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0292	0.0509
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0042	0.0347	0.017
Trypanosoma brucei	Aminopeptidase M1, putative	0.0042	0.0347	1
Trypanosoma cruzi	Aminopeptidase M1, putative	0.0042	0.0347	1
Onchocerca volvulus		0.0042	0.0347	0.0782
Mycobacterium tuberculosis	Conserved protein	0.0038	0.0292	0.0888
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0037	0.0272	0.0093
Onchocerca volvulus		0.0252	0.339	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0132	0.0231
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0037	0.0272	0.0141
Onchocerca volvulus		0.0042	0.0347	0.0782
Schistosoma mansoni	microtubule-associated protein tau	0.0708	1	1
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0089	0.0155
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0042	0.0347	0.017
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0049	0.0442	0.0771
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.0442	0.0314
Echinococcus granulosus	fatty acid binding protein FABP2	0.012	0.1473	0.1317
Echinococcus granulosus	fatty acid binding protein FABP2	0.012	0.1473	0.1317
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0032	0.0197	0.0065
Echinococcus granulosus	aminopeptidase N	0.0042	0.0347	0.017
Echinococcus granulosus	Protein patched homolog 1	0.0043	0.0365	0.0188
Echinococcus multilocularis	fatty acid binding protein FABP2	0.012	0.1473	0.1359
Mycobacterium ulcerans	aminopeptidase N PepN	0.0042	0.0347	1
Echinococcus multilocularis	fatty acid binding protein FABP2	0.012	0.1473	0.1359
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0197	0.0343
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0018	0	0.5
Echinococcus granulosus	fatty acid binding protein FABP2	0.0047	0.0421	0.0245

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)		Displacement of [3H]Valsartan from human AT1 receptor expressed in CHO cells	ChEMBL.	18386881
Activity (binding)	0	Displacement of [3H]Valsartan from human AT1 receptor expressed in CHO cells	ChEMBL.	18386881
Ki (binding)	= -7.09	Inhibition of human recombinant IRAP expressed in HEK293 cells	ChEMBL.	18386881
Ki (binding)	= 5.53	Inhibition of human recombinant APN expressed in HEK293 cells	ChEMBL.	18386881
Log Ki (binding)	= 5.53	Inhibition of human recombinant APN expressed in HEK293 cells	ChEMBL.	18386881
Log Ki (binding)	= 7.09	Inhibition of human recombinant IRAP expressed in HEK293 cells	ChEMBL.	18386881

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: CHEMBL248592

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 512126