TDR Targets

Basic information

Technical information

TDR Targets ID: 1132251
Name: (2S)-2-[[(2S)-2-[(hydroxy-propylphosphoryl)me thyl]-4-methylpentanoyl]amino]-3-(1H-indol-3- yl)propanoic acid
MW: 422.455 | Formula: C21H31N2O5P
H donors: 4 H acceptors: 5 LogP: 2.47 Rotable bonds: 12
Rule of 5 violations (Lipinski): 1
SMILES: CCCP(=O)(C[C@H](C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)CC(C)C)O
InChi: 1S/C21H31N2O5P/c1-4-9-29(27,28)13-16(10-14(2)3)20(24)23-19(21(25)26)11-15-12-22-18-8-6-5-7-17(15)18/h5-8,12,14,16,19,22H,4,9-11,13H2,1-3H3,(H,23,24)(H,25,26)(H,27,28)/t16-,19+/m1/s1
InChiKey: LBXHFQFUNRPMBT-APWZRJJASA-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

(2S)-2-[[(2S)-2-[(hydroxy-propyl-phosphoryl)methyl]-4-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
(2S)-2-[[(2S)-2-[(hydroxy-propylphosphoryl)methyl]-4-methyl-1-oxopentyl]amino]-3-(1H-indol-3-yl)propanoic acid
(2S)-2-[[(2S)-2-[(hydroxy-propyl-phosphoryl)methyl]-4-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propionic acid

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Schistosoma mansoni	hypothetical protein	0.0329	0.6141	0.8631
Mycobacterium ulcerans	aerobic-type carbon monoxide dehydrogenase subunit CoxL_2	0.0088	0.1183	0.618
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.0425	0.0582
Brugia malayi	beta-lactamase family protein	0.0081	0.104	0.881
Mycobacterium leprae	Probable lipase LipE	0.0081	0.104	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.0425	0.0582
Mycobacterium ulcerans	aerobic-type carbon monoxide dehydrogenase subunit CoxM_2	0.0063	0.067	0.3502
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0051	0.0425	0.0674
Loa Loa (eye worm)	hypothetical protein	0.0081	0.104	0.1679
Mycobacterium tuberculosis	Conserved protein	0.0081	0.104	0.0942
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0081	0.104	0.0942
Loa Loa (eye worm)	hypothetical protein	0.0081	0.104	0.1679
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.0425	0.0582
Trichomonas vaginalis	aldehyde oxidase, putative	0.0186	0.3206	1
Echinococcus granulosus	geminin	0.0376	0.7113	1
Leishmania major	hypothetical protein, conserved	0.0081	0.104	0.5
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0081	0.104	0.1449
Mycobacterium tuberculosis	Probable esterase LipL	0.0081	0.104	0.0942
Loa Loa (eye worm)	hypothetical protein	0.0081	0.104	0.1679
Brugia malayi	beta-lactamase	0.0081	0.104	0.881
Loa Loa (eye worm)	hypothetical protein	0.0081	0.104	0.1679
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.0425	0.0582
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0081	0.104	0.1449
Mycobacterium leprae	conserved hypothetical protein	0.0081	0.104	0.5
Mycobacterium tuberculosis	Probable lipase LipD	0.0081	0.104	0.0942
Trypanosoma cruzi	hypothetical protein, conserved	0.0081	0.104	0.5
Plasmodium falciparum	importin beta, putative	0.0031	0.0011	0.5
Toxoplasma gondii	ABC1 family protein	0.0081	0.104	1
Treponema pallidum	hypothetical protein	0.003	0	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.0425	0.0582
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0081	0.104	0.5437
Onchocerca volvulus		0.0081	0.104	0.5
Brugia malayi	RNA, U transporter 1	0.0088	0.1179	1
Mycobacterium ulcerans	carbon monoxide dehydrogenase	0.0123	0.1913	1
Mycobacterium ulcerans	beta-lactamase	0.0081	0.104	0.5437
Mycobacterium ulcerans	carbon monoxyde dehydrogenase medium chain CoxM	0.0063	0.067	0.3502
Schistosoma mansoni	hypothetical protein	0.0376	0.7113	1
Mycobacterium ulcerans	carbon monoxyde dehydrogenase large chain CoxL	0.0055	0.0512	0.2678
Echinococcus multilocularis	geminin	0.0376	0.7113	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0081	0.104	0.1449
Echinococcus granulosus	snurportin 1	0.0329	0.6141	0.8631
Mycobacterium ulcerans	carbon monoxyde dehydrogenase small chain CoxS	0.0036	0.0109	0.0568
Mycobacterium ulcerans	carbon monoxyde dehydrogenase large chain CoxL	0.0088	0.1183	0.618
Trichomonas vaginalis	xanthine dehydrogenase, putative	0.0186	0.3206	1
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0081	0.104	0.0942
Mycobacterium tuberculosis	Probable hydrolase	0.0081	0.104	0.0942
Mycobacterium tuberculosis	Probable carbon monoxyde dehydrogenase (large chain)	0.0088	0.1183	0.1086
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0329	0.6141	1
Mycobacterium ulcerans	esterase/lipase LipP	0.0081	0.104	0.5437
Trypanosoma brucei	hypothetical protein, conserved	0.0081	0.104	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.0425	0.0582
Onchocerca volvulus		0.0081	0.104	0.5
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0081	0.104	0.1449
Mycobacterium tuberculosis	Probable carbon monoxyde dehydrogenase (medium chain)	0.0063	0.067	0.0568
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0051	0.0425	0.3538
Trypanosoma cruzi	hypothetical protein, conserved	0.0081	0.104	0.5
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0081	0.104	0.1679
Mycobacterium ulcerans	lipase LipD	0.0081	0.104	0.5437
Schistosoma mansoni	hypothetical protein	0.0376	0.7113	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0081	0.104	0.881
Loa Loa (eye worm)	hypothetical protein	0.0081	0.104	0.1679
Mycobacterium ulcerans	carbon monoxyde dehydrogenase small chain CoxS	0.0036	0.0109	0.0568
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0081	0.104	0.0942
Trichomonas vaginalis	xanthine dehydrogenase, putative	0.0186	0.3206	1
Mycobacterium tuberculosis	Conserved protein	0.0081	0.104	0.0942
Loa Loa (eye worm)	beta-lactamase	0.0081	0.104	0.1679
Echinococcus multilocularis	snurportin 1	0.0329	0.6141	0.8631
Onchocerca volvulus		0.0081	0.104	0.5
Loa Loa (eye worm)	hypothetical protein	0.0081	0.104	0.1679
Mycobacterium tuberculosis	Probable lipase LipE	0.0081	0.104	0.0942
Brugia malayi	beta-lactamase family protein	0.0081	0.104	0.881
Mycobacterium ulcerans	hypothetical protein	0.0081	0.104	0.5437
Mycobacterium tuberculosis	Conserved protein	0.0081	0.104	0.0942
Plasmodium vivax	hypothetical protein, conserved	0.0081	0.104	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.0425	0.0582

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	>> 100 uM	Inhibition of endothelin converting enzyme in an RIA assay using ET-1 as substrate (value corresponds to <25% inhibition when assayed at a 100 uM screening concentration)	ChEMBL.	8421284

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: CHEMBL1160194

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 1132251