TDR Targets

Basic information

Technical information

TDR Targets ID: 370194
Name: (2S)-2-[[(2S)-6-amino-1-[[(2S)-1-hydroxy-3-(1 H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohe xan-2-yl]amino]-4-phenylbutanoic acid
MW: 494.583 | Formula: C27H34N4O5
H donors: 6 H acceptors: 5 LogP: -1.6 Rotable bonds: 16
Rule of 5 violations (Lipinski): 2
SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)N[C@H](C(=O)O)CCc1ccccc1
InChi: 1S/C27H34N4O5/c28-15-7-6-12-22(30-23(26(33)34)14-13-18-8-2-1-3-9-18)25(32)31-24(27(35)36)16-19-17-29-21-11-5-4-10-20(19)21/h1-5,8-11,17,22-24,29-30H,6-7,12-16,28H2,(H,31,32)(H,33,34)(H,35,36)/t22-,23-,24-/m0/s1
InChiKey: JXNGDSIPMBNTNL-HJOGWXRNSA-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-[[(1S)-5-amino-1-[[(1S)-2-hydroxy-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]pentyl]amino]-4-phenyl-butanoic acid
(2S)-2-[[(1S)-5-amino-1-[[[(1S)-2-hydroxy-1-(1H-indol-3-ylmethyl)-2-oxoethyl]amino]-oxomethyl]pentyl]amino]-4-phenylbutanoic acid
(2S)-2-[[(2S)-6-azanyl-1-[[(2S)-1-hydroxy-3-(1H-indol-3-yl)-1-oxo-propan-2-yl]amino]-1-oxo-hexan-2-yl]amino]-4-phenyl-butanoic acid
(2S)-2-[[(1S)-5-amino-1-[[(1S)-2-hydroxy-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]carbamoyl]pentyl]amino]-4-phenyl-butyric acid
(2S)-2-[[(2S)-6-amino-1-[[(2S)-1-hydroxy-3-(1H-indol-3-yl)-1-oxo-propan-2-yl]amino]-1-oxo-hexan-2-yl]amino]-4-phenyl-butanoic acid

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	angiotensin I converting 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)	angiotensin-converting enzyme family protein	Get druggable targets OG5_131988	All targets in OG5_131988
Brugia malayi	Angiotensin-converting enzyme family protein	Get druggable targets OG5_131988	All targets in OG5_131988

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	family S9 non-peptidase homologue (S09 family)	0.0034	0.0258	0.0769
Trypanosoma brucei	DNA polymerase alpha catalytic subunit	0.0024	0.0113	0.5
Onchocerca volvulus		0.0034	0.0258	0.0209
Echinococcus multilocularis	DNA polymerase alpha catalytic subunit	0.0054	0.0526	0.0402
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0034	0.0258	1
Loa Loa (eye worm)	hypothetical protein	0.0182	0.228	0.2111
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0034	0.0258	0.0769
Onchocerca volvulus	CoRest homolog	0.0168	0.2087	0.9064
Schistosoma mansoni	gliotactin	0.0034	0.0258	0.0769
Brugia malayi	Carboxylesterase family protein	0.0034	0.0258	0.0044
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0258	0.0044
Echinococcus granulosus	para nitrobenzyl esterase	0.0034	0.0258	0.0109
Brugia malayi	Serotonin receptor	0.0475	0.627	0.6188
Loa Loa (eye worm)	serotonin transporter b	0.0182	0.228	0.2111
Loa Loa (eye worm)	acetylcholinesterase 1	0.0202	0.2547	0.2384
Onchocerca volvulus		0.0034	0.0258	0.0209
Echinococcus multilocularis	acetylcholinesterase	0.0202	0.2547	0.2598
Onchocerca volvulus		0.0034	0.0258	0.0209
Echinococcus multilocularis	carboxylesterase 5A	0.0202	0.2547	0.2598
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0034	0.0258	0.0769
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0034	0.0258	0.0769
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0031	0.0215	0.0062
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0801	0.0599
Brugia malayi	Carboxylesterase family protein	0.0034	0.0258	0.0044
Echinococcus multilocularis	acetylcholinesterase	0.0202	0.2547	0.2598
Entamoeba histolytica	DNA polymerase alpha catalytic subunit, putative	0.0015	0	0.5
Brugia malayi	Myb-like DNA-binding domain containing protein	0.0164	0.2022	0.1847
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0031	0.0215	0.0595
Brugia malayi	Carboxylesterase family protein	0.0034	0.0258	0.0044
Loa Loa (eye worm)	carboxylesterase	0.0034	0.0258	0.0044
Brugia malayi	hypothetical protein	0.0034	0.0258	0.0044
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0258	0.0044
Loa Loa (eye worm)	hypothetical protein	0.0202	0.2547	0.2384
Onchocerca volvulus		0.0182	0.228	1
Echinococcus multilocularis	uncharacterized sodium dependent transporter	0.0031	0.0215	0.0063
Echinococcus multilocularis	neuroligin	0.0034	0.0258	0.011
Schistosoma mansoni	sodium/chloride dependent transporter	0.0031	0.0215	0.0595
Trichomonas vaginalis	spcc417.12 protein, putative	0.0034	0.0258	1
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0258	0.0044
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0258	0.0044
Echinococcus granulosus	sodium dependent neurotransmitter transporter	0.0031	0.0215	0.0062
Brugia malayi	Carboxylesterase family protein	0.0202	0.2547	0.2384
Toxoplasma gondii	DNA polymerase (pol2) superfamily protein	0.0044	0.0387	1
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0034	0.0258	1
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0258	0.0044
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0182	0.228	0.2111
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0031	0.0215	0.0595
Echinococcus granulosus	BC026374 protein S09 family	0.0034	0.0258	0.0109
Brugia malayi	Carboxylesterase family protein	0.0034	0.0258	0.0044
Echinococcus multilocularis	sodium:chloride dependent neurotransmitter	0.0031	0.0215	0.0063
Loa Loa (eye worm)	hypothetical protein	0.0168	0.2087	0.1914
Echinococcus granulosus	sodium and chloride dependent glycine	0.0031	0.0215	0.0062
Loa Loa (eye worm)	hypothetical protein	0.0202	0.2547	0.2384
Onchocerca volvulus		0.0034	0.0258	0.0209
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0034	0.0258	1
Onchocerca volvulus	DNA polymerase alpha catalytic subunit homolog	0.0074	0.0801	0.2839
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0034	0.0258	0.011
Plasmodium falciparum	transporter, putative	0.0031	0.0215	1
Echinococcus multilocularis	conserved hypothetical protein	0.0702	0.936	1
Echinococcus multilocularis	para nitrobenzyl esterase	0.0034	0.0258	0.011
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0031	0.0215	0.0062
Echinococcus granulosus	sodium and chloride dependent glycine	0.0031	0.0215	0.0062
Loa Loa (eye worm)	carboxylesterase	0.0202	0.2547	0.2384
Loa Loa (eye worm)	angiotensin-converting enzyme family protein	0.0749	1	1
Schistosoma mansoni	DNA polymerase alpha catalytic subunit	0.0054	0.0526	0.1851
Onchocerca volvulus		0.0034	0.0258	0.0209
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0034	0.0258	0.011
Echinococcus granulosus	sodium:chloride dependent neurotransmitter	0.0031	0.0215	0.0062
Loa Loa (eye worm)	hypothetical protein	0.0182	0.228	0.2111
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0031	0.0215	0.0595
Trypanosoma cruzi	DNA polymerase I alpha catalytic subunit, putative	0.0024	0.0113	0.5
Echinococcus granulosus	DNA polymerase alpha catalytic subunit	0.0054	0.0526	0.0397
Plasmodium falciparum	amino acid transporter, putative	0.0031	0.0215	1
Brugia malayi	DNA polymerase alpha catalytic subunit	0.0044	0.0387	0.0177
Brugia malayi	Carboxylesterase family protein	0.0202	0.2547	0.2384
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0202	0.2547	1
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0031	0.0215	0.0595
Leishmania major	DNA polymerase I alpha catalytic subunit, putative	0.0024	0.0113	0.5
Loa Loa (eye worm)	carboxylesterase	0.0034	0.0258	0.0044
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0031	0.0215	0.0595
Plasmodium vivax	DNA polymerase alpha, putative	0.0044	0.0387	1
Schistosoma mansoni	sodium/chloride dependent transporter	0.0031	0.0215	0.0595
Echinococcus granulosus	acetylcholinesterase	0.0202	0.2547	0.257
Loa Loa (eye worm)	hypothetical protein	0.0164	0.2022	0.1847
Loa Loa (eye worm)	hypothetical protein	0.0182	0.228	0.2111
Schistosoma mansoni	sodium/chloride dependent transporter	0.0182	0.228	0.8924
Echinococcus granulosus	carboxylesterase 5A	0.0202	0.2547	0.257
Treponema pallidum	sodium- and chloride- dependent transporter	0.0182	0.228	1
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0258	0.0044
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0031	0.0215	0.0595
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0258	0.0044
Schistosoma mansoni	BC026374 protein (S09 family)	0.0034	0.0258	0.0769
Echinococcus granulosus	neuroligin	0.0034	0.0258	0.0109
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0182	0.228	0.2111
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0182	0.228	0.8924
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0031	0.0215	0.0595
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0034	0.0258	0.0109
Chlamydia trachomatis	Ssodium-dependent amino acid transporter	0.0031	0.0215	1
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0031	0.0215	0.0595
Echinococcus granulosus	hypothetical protein	0.0709	0.9459	1
Schistosoma mansoni	acetylcholinesterase	0.0034	0.0258	0.0769
Mycobacterium ulcerans	carboxylesterase, LipT	0.0034	0.0258	1
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0031	0.0215	0.0063
Schistosoma mansoni	sodium-dependent amino acid transporter	0.0031	0.0215	0.0595
Echinococcus granulosus	serotonin transporter	0.0182	0.228	0.2283
Loa Loa (eye worm)	norepinephrine transporter	0.0182	0.228	0.2111
Echinococcus multilocularis	sodium dependent neurotransmitter transporter	0.0031	0.0215	0.0063
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0034	0.0258	1
Echinococcus multilocularis	serotonin transporter	0.0182	0.228	0.2308
Echinococcus granulosus	acetylcholinesterase	0.0202	0.2547	0.257
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0031	0.0215	0.0063
Giardia lamblia	DNA polymerase alpha subunit A	0.0046	0.0414	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)		Inhibition of somatic ACE N domain upto 500 uM	ChEMBL.	16784843
Activity (binding)	0	Inhibition of somatic ACE N domain upto 500 uM	ChEMBL.	16784843
Ki (binding)	= 7 uM	Inhibition of testis ACE C domain	ChEMBL.	16784843
Ki (binding)	= 7 uM	Inhibition of testis ACE C domain	ChEMBL.	16784843
Ratio Ki (binding)	> 100	Selectivity for ACE C domain over ACE N domain	ChEMBL.	16784843
Ratio Ki (binding)	> 100	Selectivity for ACE C domain over ACE N domain	ChEMBL.	16784843

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: CHEMBL212710
PubChem: 16007169

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 370194