TDR Targets

Basic information

Technical information

TDR Targets ID: 209096
Name: (3S)-3-[[6-[(4-hydroxyphenyl)sulfonylamino]-2 -phenylhexanoyl]amino]-4-oxobutanoic acid
MW: 462.516 | Formula: C22H26N2O7S
H donors: 4 H acceptors: 7 LogP: 1.61 Rotable bonds: 14
Rule of 5 violations (Lipinski): 1
SMILES: O=C[C@@H](NC(=O)C(c1ccccc1)CCCCNS(=O)(=O)c1ccc(cc1)O)CC(=O)O
InChi: 1S/C22H26N2O7S/c25-15-17(14-21(27)28)24-22(29)20(16-6-2-1-3-7-16)8-4-5-13-23-32(30,31)19-11-9-18(26)10-12-19/h1-3,6-7,9-12,15,17,20,23,26H,4-5,8,13-14H2,(H,24,29)(H,27,28)/t17-,20?/m0/s1
InChiKey: IQJIKHFJPIUTJF-DIMJTDRSSA-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

(3S)-3-[[6-[(4-hydroxyphenyl)sulfonylamino]-2-phenyl-hexanoyl]amino]-4-oxo-butanoic acid
(3S)-3-[[6-[(4-hydroxyphenyl)sulfonylamino]-1-oxo-2-phenylhexyl]amino]-4-oxobutanoic acid
(3S)-3-[[6-[(4-hydroxyphenyl)sulfonylamino]-2-phenyl-hexanoyl]amino]-4-keto-butyric acid

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	caspase 3, apoptosis-related cysteine peptidase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	caspase-7 (C14 family)	Get druggable targets OG5_130238	All targets in OG5_130238
Schistosoma mansoni	caspase-3 (C14 family)	Get druggable targets OG5_130238	All targets in OG5_130238
Schistosoma japonicum	ko:K02187 caspase 3, apoptosis-related cysteine protease, putative	Get druggable targets OG5_130238	All targets in OG5_130238
Echinococcus granulosus	caspase 3 apoptosis cysteine peptidase	Get druggable targets OG5_130238	All targets in OG5_130238
Schistosoma japonicum	ko:K04397 caspase 7, apoptosis-related cysteine protease, putative	Get druggable targets OG5_130238	All targets in OG5_130238
Echinococcus granulosus	caspase	Get druggable targets OG5_130238	All targets in OG5_130238
Echinococcus multilocularis	caspase 3, apoptosis cysteine peptidase	Get druggable targets OG5_130238	All targets in OG5_130238
Echinococcus multilocularis	caspase 3	Get druggable targets OG5_130238	All targets in OG5_130238
Echinococcus granulosus	caspase 3	Get druggable targets OG5_130238	All targets in OG5_130238
Echinococcus multilocularis	caspase	Get druggable targets OG5_130238	All targets in OG5_130238

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Cell death protein 3 precursor	caspase 3, apoptosis-related cysteine peptidase	277 aa	253 aa	38.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Onchocerca volvulus		0.2158	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.2158	1	1
Plasmodium vivax	aldehyde reductase, putative	0.0625	0.2479	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.2158	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.2158	1	1
Loa Loa (eye worm)	oxidoreductase	0.2158	1	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.2158	1	1
Echinococcus granulosus	aldo keto reductase	0.2158	1	1
Echinococcus multilocularis	aldo keto reductase	0.2158	1	1
Entamoeba histolytica	aldose reductase, putative	0.2158	1	1
Schistosoma mansoni	pol-related	0.2158	1	1
Entamoeba histolytica	aldose reductase, putative	0.2158	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.2158	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.2158	1	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.2158	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.2158	1	1
Leishmania major	aldo-keto reductase-like protein	0.2158	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.2158	1	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.2158	1	1
Echinococcus granulosus	hypothetical protein	0.2158	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.2158	1	1
Onchocerca volvulus		0.2158	1	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.2158	1	1
Loa Loa (eye worm)	oxidoreductase	0.2158	1	1
Plasmodium falciparum	aldo-keto reductase, putative	0.0625	0.2479	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.2158	1	1
Echinococcus granulosus	voltage gated potassium channel subunit	0.0625	0.2479	0.2479
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.2158	1	1
Plasmodium falciparum	aldehyde reductase, putative	0.0625	0.2479	0.5
Toxoplasma gondii	aldose reductase, putative	0.2158	1	1
Trypanosoma brucei	aldo-keto reductase, putative	0.2158	1	1
Onchocerca volvulus		0.2158	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.2158	1	1
Onchocerca volvulus		0.2158	1	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.2158	1	1
Trypanosoma brucei	prostaglandin f synthase	0.2158	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.2158	1	1
Echinococcus granulosus	aldo keto reductase	0.2158	1	1
Echinococcus multilocularis	aldo keto reductase	0.2158	1	1
Schistosoma mansoni	potassium channel beta	0.0625	0.2479	0.2479
Trichomonas vaginalis	aldo/keto reductase, putative	0.2158	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.2158	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.2158	1	1
Onchocerca volvulus		0.2158	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.2158	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.2158	1	1
Entamoeba histolytica	aldose reductase, putative	0.2158	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.2158	1	1
Schistosoma mansoni	aldo-keto reductase	0.2158	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.2158	1	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.2158	1	1
Loa Loa (eye worm)	oxidoreductase	0.2158	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.2158	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.2158	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.2158	1	1
Loa Loa (eye worm)	oxidoreductase	0.2158	1	1
Echinococcus granulosus	aldehyde reductase	0.1533	0.6933	0.6933
Echinococcus multilocularis	aldo keto reductase	0.2158	1	1
Schistosoma mansoni	aldo-keto reductase	0.2158	1	1
Leishmania major	prostaglandin f synthase, putative	0.2158	1	1
Giardia lamblia	Aldose reductase	0.2158	1	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.2158	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.2158	1	1
Giardia lamblia	Aldose reductase	0.2158	1	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.2158	1	1
Plasmodium vivax	oxidoreductase, aldo/keto reductase domain containing protein	0.0625	0.2479	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.2158	1	1
Mycobacterium leprae	Conserved hypothetical protein	0.1533	0.6933	0.5922
Loa Loa (eye worm)	oxidoreductase	0.2158	1	1
Echinococcus multilocularis	aldehyde reductase	0.1533	0.6933	0.6933
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.2158	1	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.2158	1	1
Echinococcus multilocularis	voltage gated potassium channel subunit	0.0625	0.2479	0.2479
Trypanosoma cruzi	aldo-keto reductase	0.2158	1	1
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.2158	1	1
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.2158	1	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.2158	1	1
Trypanosoma cruzi	aldo/keto reductase, putative	0.2158	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.2158	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.2158	1	1
Mycobacterium ulcerans	oxidoreductase	0.2158	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.2158	1	1
Echinococcus granulosus	aldo keto reductase	0.2158	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.2158	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.2158	1	1
Echinococcus granulosus	aldo keto reductase family 1, member B4	0.0625	0.2479	0.2479
Loa Loa (eye worm)	hypothetical protein	0.2158	1	1
Echinococcus multilocularis	aldo keto reductase	0.2158	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.2158	1	1
Onchocerca volvulus		0.2158	1	1
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.2158	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.2158	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 2 uM	In vitro inhibitory activity against human recombinant caspase-3 using Ac-DEVD-AFC as substrate.	ChEMBL.	14552750
Ki app (binding)	= 2 uM	In vitro inhibitory activity against human recombinant caspase-3 using Ac-DEVD-AFC as substrate.	ChEMBL.	14552750

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

PubChem: 23645129

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 209096