TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 743.783 | Formula: C43H42N3O7P
H donors: 5 H acceptors: 6 LogP: 6.8 Rotable bonds: 19
Rule of 5 violations (Lipinski): 2
SMILES: O=C(N[C@H](P(=O)(CC(C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)Cc1ccc(cc1)c1ccccc1)O)Cc1ccccc1)OCc1ccccc1
InChi: 1S/C43H42N3O7P/c47-41(45-39(42(48)49)26-35-27-44-38-19-11-10-18-37(35)38)36(24-31-20-22-34(23-21-31)33-16-8-3-9-17-33)29-54(51,52)40(25-30-12-4-1-5-13-30)46-43(50)53-28-32-14-6-2-7-15-32/h1-23,27,36,39-40,44H,24-26,28-29H2,(H,45,47)(H,46,50)(H,48,49)(H,51,52)/t36?,39-,40+/m0/s1
InChiKey: ICSDSFFBTUMVKX-UQLRSZRFSA-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	angiotensin I converting enzyme	Starlite/ChEMBL	References
Homo sapiens	endothelin converting enzyme 1	Starlite/ChEMBL	References
Homo sapiens	membrane metallo-endopeptidase	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_127344	All targets in OG5_127344
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127344	All targets in OG5_127344
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127344	All targets in OG5_127344
Loa Loa (eye worm)	angiotensin-converting enzyme family protein	Get druggable targets OG5_131988	All targets in OG5_131988
Schistosoma japonicum	ko:K01415 endothelin-converting enzyme [EC3.4.24.71], putative	Get druggable targets OG5_127344	All targets in OG5_127344
Schistosoma japonicum	IPR000718,Peptidase M13, neprilysin,domain-containing	Get druggable targets OG5_127344	All targets in OG5_127344
Loa Loa (eye worm)	peptidase family M13 containing protein	Get druggable targets OG5_127344	All targets in OG5_127344
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127344	All targets in OG5_127344
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127344	All targets in OG5_127344
Echinococcus granulosus	endothelin converting enzyme 1	Get druggable targets OG5_127344	All targets in OG5_127344
Brugia malayi	Hypothetical zinc metalloproteinase T16A9.4	Get druggable targets OG5_127344	All targets in OG5_127344
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127344	All targets in OG5_127344
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127344	All targets in OG5_127344
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	Get druggable targets OG5_127344	All targets in OG5_127344
Brugia malayi	Angiotensin-converting enzyme family protein	Get druggable targets OG5_131988	All targets in OG5_131988
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127344	All targets in OG5_127344
Toxoplasma gondii	peptidase family M13 protein	Get druggable targets OG5_127344	All targets in OG5_127344
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127344	All targets in OG5_127344
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127344	All targets in OG5_127344
Onchocerca volvulus		Get druggable targets OG5_127344	All targets in OG5_127344
Mycobacterium tuberculosis	Probable zinc metalloprotease Zmp1	Get druggable targets OG5_127344	All targets in OG5_127344
Brugia malayi	Peptidase family M13 containing protein	Get druggable targets OG5_127344	All targets in OG5_127344
Loa Loa (eye worm)	peptidase family M13 containing protein	Get druggable targets OG5_127344	All targets in OG5_127344
Mycobacterium ulcerans	zinc metalloprotease	Get druggable targets OG5_127344	All targets in OG5_127344
Echinococcus multilocularis	endothelin converting enzyme 1	Get druggable targets OG5_127344	All targets in OG5_127344
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127344	All targets in OG5_127344
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127344	All targets in OG5_127344
Neospora caninum	hypothetical protein	Get druggable targets OG5_127344	All targets in OG5_127344
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127344	All targets in OG5_127344
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127344	All targets in OG5_127344
Mycobacterium leprae	probable zinc metalloprotease	Get druggable targets OG5_127344	All targets in OG5_127344

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		0.0736	0.9035	1
Mycobacterium ulcerans	zinc metalloprotease	0.0228	0.2507	1
Brugia malayi	Muscleblind-like protein	0.0304	0.3487	0.3792
Schistosoma mansoni	endothelin-converting enzyme-like 1 (damage-induced neuronal endopeptidase)	0.0056	0.029	0.0356
Loa Loa (eye worm)	hypothetical protein	0.0169	0.1742	0.1894
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0115	0.1055	0.1294
Brugia malayi	Hypothetical zinc metalloproteinase T16A9.4	0.0228	0.2507	0.2726
Schistosoma mansoni	hypothetical protein	0.006	0.0341	0.0418
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0048	0.0196	0.0213
Schistosoma mansoni	family M13 non-peptidase homologue (M13 family)	0.0115	0.1055	0.1294
Loa Loa (eye worm)	peptidase family M13 containing protein	0.0169	0.1742	0.1894
Toxoplasma gondii	peptidase family M13 protein	0.0228	0.2507	1
Schistosoma mansoni	microtubule-associated protein tau	0.0668	0.8155	1
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0056	0.029	0.0356
Echinococcus multilocularis	geminin	0.0345	0.4007	0.3985
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0038	0.007	0.0076
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0647	0.7887	0.8576
Brugia malayi	beta-lactamase family protein	0.0038	0.007	0.0076
Loa Loa (eye worm)	hypothetical protein	0.0038	0.007	0.0076
Brugia malayi	Pre-SET motif family protein	0.0647	0.7887	0.8576
Brugia malayi	Angiotensin-converting enzyme family protein	0.0749	0.9196	1
Trichomonas vaginalis	set domain proteins, putative	0.0736	0.9035	1
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0115	0.1055	0.1294
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.007	0.5
Entamoeba histolytica	hypothetical protein	0.0036	0.0036	0.5
Brugia malayi	peptidase family M13 containing protein	0.0056	0.029	0.0316
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0141	0.1394	0.1709
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0245	0.2729	1
Schistosoma mansoni	hypothetical protein	0.0345	0.4007	0.4913
Echinococcus multilocularis	endothelin converting enzyme 1	0.0228	0.2507	0.248
Loa Loa (eye worm)	hypothetical protein	0.0481	0.5756	0.6259
Loa Loa (eye worm)	peptidase family M13 containing protein	0.0169	0.1742	0.1894
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.006	0.0341	0.0418
Loa Loa (eye worm)	zinc metallopeptidase 4	0.0056	0.029	0.0316
Echinococcus multilocularis	muscleblind protein	0.0304	0.3487	0.3464
Loa Loa (eye worm)	hypothetical protein	0.0173	0.1793	0.195
Brugia malayi	Pre-SET motif family protein	0.0093	0.0768	0.0835
Loa Loa (eye worm)	hypothetical protein	0.0173	0.1793	0.195
Echinococcus multilocularis	muscleblind protein 1	0.0304	0.3487	0.3464
Loa Loa (eye worm)	hypothetical protein	0.0304	0.3487	0.3792
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0141	0.1394	0.1516
Loa Loa (eye worm)	angiotensin-converting enzyme family protein	0.0749	0.9196	1
Loa Loa (eye worm)	hypothetical protein	0.0304	0.3487	0.3792
Echinococcus granulosus	histone lysine methyltransferase setb	0.0093	0.0768	0.0901
Loa Loa (eye worm)	hypothetical protein	0.0169	0.1742	0.1894
Loa Loa (eye worm)	hypothetical protein	0.0169	0.1742	0.1894
Echinococcus granulosus	muscleblind protein	0.0304	0.3487	0.425
Loa Loa (eye worm)	hypothetical protein	0.0113	0.1028	0.1118
Onchocerca volvulus		0.0113	0.1028	0.1069
Schistosoma mansoni	Nep2 peptidase (M13 family)	0.0115	0.1055	0.1294
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0141	0.1394	0.1709
Entamoeba histolytica	hypothetical protein	0.0036	0.0036	0.5
Plasmodium vivax	SET domain protein, putative	0.0093	0.0768	1
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0036	0.0045
Echinococcus multilocularis	microtubule associated protein 2	0.0668	0.8155	0.8149
Mycobacterium leprae	probable zinc metalloprotease	0.0228	0.2507	1
Loa Loa (eye worm)	beta-lactamase	0.0038	0.007	0.0076
Loa Loa (eye worm)	hypothetical protein	0.0038	0.007	0.0076
Loa Loa (eye worm)	hypothetical protein	0.0093	0.0768	0.0835
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0093	0.0768	0.2866
Brugia malayi	hypothetical protein	0.0036	0.0036	0.004
Schistosoma mansoni	cellular tumor antigen P53	0.0053	0.0252	0.0309
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0093	0.0768	0.0942
Loa Loa (eye worm)	hypothetical protein	0.0173	0.1793	0.195
Echinococcus granulosus	beta LACTamase domain containing family member	0.0038	0.007	0.0041
Loa Loa (eye worm)	hypothetical protein	0.0228	0.2507	0.2726
Schistosoma mansoni	hypothetical protein	0.006	0.0341	0.0418
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0038	0.007	0.0086
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0093	0.0768	0.0735
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0038	0.007	0.0076
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0093	0.0768	0.0942
Loa Loa (eye worm)	hypothetical protein	0.0228	0.2507	0.2726
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0056	0.029	0.0356
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0038	0.007	0.0033
Brugia malayi	Peptidase family M13 containing protein	0.0228	0.2507	0.2726
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0141	0.1394	0.1672
Loa Loa (eye worm)	hypothetical protein	0.0038	0.007	0.0076
Echinococcus granulosus	geminin	0.0345	0.4007	0.489
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0093	0.0768	0.0942
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0141	0.1394	0.1363
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0141	0.1394	0.1516
Onchocerca volvulus		0.0093	0.0768	0.0779
Loa Loa (eye worm)	hypothetical protein	0.0169	0.1742	0.1894
Echinococcus granulosus	endothelin converting enzyme 1	0.0228	0.2507	0.3043
Schistosoma mansoni	neprilysin	0.006	0.0341	0.0418
Brugia malayi	beta-lactamase family protein	0.0038	0.007	0.0076
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0141	0.1394	0.1672
Schistosoma mansoni	hypothetical protein	0.0345	0.4007	0.4913
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0048	0.0196	0.0213
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0196	0.0213
Echinococcus granulosus	microtubule associated protein 2	0.0668	0.8155	1
Schistosoma mansoni	hypothetical protein	0.006	0.0341	0.0418
Brugia malayi	beta-lactamase	0.0038	0.007	0.0076
Schistosoma mansoni	endothelin-converting enzyme-related	0.0056	0.029	0.0356
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0093	0.0768	0.0942
Loa Loa (eye worm)	hypothetical protein	0.0173	0.1793	0.195
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0141	0.1394	0.1709
Schistosoma mansoni	hypothetical protein	0.006	0.0341	0.0418
Mycobacterium tuberculosis	Probable zinc metalloprotease Zmp1	0.0228	0.2507	0.9167
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0089	0.0724	0.0847
Entamoeba histolytica	hypothetical protein	0.0036	0.0036	0.5
Loa Loa (eye worm)	hypothetical protein	0.0173	0.1793	0.195
Loa Loa (eye worm)	hypothetical protein	0.0038	0.007	0.0076
Onchocerca volvulus		0.0481	0.5756	0.6343
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0038	0.007	0.0086
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.007	0.5
Loa Loa (eye worm)	hypothetical protein	0.0038	0.007	0.0076
Onchocerca volvulus		0.0053	0.0252	0.0203
Loa Loa (eye worm)	hypothetical protein	0.0173	0.1793	0.195
Schistosoma mansoni	hypothetical protein	0.0036	0.0036	0.0045
Echinococcus granulosus	tumor protein p63	0.0359	0.4193	0.512
Leishmania major	hypothetical protein, conserved	0.0038	0.007	0.5
Schistosoma mansoni	hypothetical protein	0.006	0.0341	0.0418
Schistosoma mansoni	neprilysin-2 (M13 family)	0.0115	0.1055	0.1294
Schistosoma mansoni	hypothetical protein	0.006	0.0341	0.0418
Schistosoma mansoni	family M13 non-peptidase homologue (M13 family)	0.0056	0.029	0.0356
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0056	0.029	0.0356
Brugia malayi	hypothetical protein	0.0481	0.5756	0.6259
Echinococcus multilocularis	tumor protein p63	0.0359	0.4193	0.4172
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0252	0.0274
Loa Loa (eye worm)	hypothetical protein	0.0228	0.2507	0.2726
Entamoeba histolytica	hypothetical protein	0.0036	0.0036	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0048	0.0196	0.0213
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0228	0.2507	0.3074
Trypanosoma brucei	hypothetical protein, conserved	0.0038	0.007	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0141	0.1394	0.1363
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0093	0.0768	0.0735
Loa Loa (eye worm)	hypothetical protein	0.0038	0.007	0.0076

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 12 nM	Inhibition of human somatic ACE C-terminal domain	ChEMBL.	19899765
Ki (binding)	= 52 nM	Inhibition of human somatic NEP	ChEMBL.	19899765
Ki (binding)	> 10 uM	Inhibition of human somatic ECE1	ChEMBL.	19899765

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: CHEMBL570740

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 1066606