TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 414.452 | Formula: C22H26N2O6
H donors: 3 H acceptors: 4 LogP: 2.7 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CC(C[C@@H](C(=O)N[C@H]1CC(=O)OC1O)NC(=O)COc1ccc2c(c1)cccc2)C
InChi: 1S/C22H26N2O6/c1-13(2)9-17(21(27)24-18-11-20(26)30-22(18)28)23-19(25)12-29-16-8-7-14-5-3-4-6-15(14)10-16/h3-8,10,13,17-18,22,28H,9,11-12H2,1-2H3,(H,23,25)(H,24,27)/t17-,18-,22?/m0/s1
InChiKey: BSVUOPHXZOKMKE-KJMDXERQSA-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	caspase 1, apoptosis-related cysteine peptidase	Starlite/ChEMBL	References
Homo sapiens	caspase 7, apoptosis-related cysteine peptidase	Starlite/ChEMBL	References
Homo sapiens	caspase 6, apoptosis-related cysteine peptidase	Starlite/ChEMBL	References
Homo sapiens	caspase 8, apoptosis-related cysteine peptidase	Starlite/ChEMBL	References
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
Echinococcus granulosus	caspase 3	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	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
Echinococcus multilocularis	caspase 3	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
Schistosoma japonicum	ko:K04397 caspase 7, apoptosis-related cysteine protease, putative	Get druggable targets OG5_130238	All targets in OG5_130238
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
Echinococcus multilocularis	caspase 3, apoptosis cysteine peptidase	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
Echinococcus granulosus	caspase 8	caspase 1, apoptosis-related cysteine peptidase	383 aa	312 aa	26.6 %
Brugia malayi	Cell death protein 3 precursor	caspase 6, apoptosis-related cysteine peptidase	293 aa	270 aa	34.4 %
Brugia malayi	Cell death protein 3 precursor	caspase 3, apoptosis-related cysteine peptidase	277 aa	253 aa	38.7 %
Brugia malayi	Cell death protein 3 precursor	caspase 7, apoptosis-related cysteine peptidase	303 aa	256 aa	37.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Plasmodium falciparum	heat shock protein 90	0.2218	1	1
Onchocerca volvulus	Heat shock protein 75 kDa, mitochondrial homolog	0.1981	0.8753	1
Toxoplasma gondii	heat shock protein HSP90	0.2218	1	1
Trichomonas vaginalis	heat shock protein, putative	0.2218	1	1
Echinococcus granulosus	heat shock protein	0.2218	1	1
Schistosoma mansoni	endoplasmin	0.2218	1	1
Trypanosoma brucei	heat shock protein, putative	0.2218	1	1
Leishmania major	heat shock protein 83-1	0.2218	1	1
Echinococcus granulosus	endoplasmin	0.1891	0.828	0.828
Schistosoma mansoni	pyruvate dehydrogenase	0.04	0.0449	0.0449
Trypanosoma cruzi	Heat shock protein 83, putative	0.2218	1	1
Plasmodium vivax	heat shock protein, putative	0.1132	0.4292	0.4023
Leishmania major	heat shock protein 83-1	0.2218	1	1
Plasmodium vivax	endoplasmin, putative	0.2218	1	1
Leishmania major	heat shock protein 83-1	0.2218	1	1
Trypanosoma brucei	heat shock protein, putative	0.2218	1	1
Plasmodium falciparum	endoplasmin, putative	0.1459	0.6012	0.5824
Leishmania major	heat shock protein 83-1	0.2218	1	1
Mycobacterium ulcerans	heat shock protein 90	0.1891	0.828	1
Entamoeba histolytica	heat shock protein 90, putative	0.2218	1	1
Giardia lamblia	Heat shock protein HSP 90-alpha	0.2218	1	1
Trichomonas vaginalis	endoplasmin, putative	0.1459	0.6012	0.5824
Echinococcus granulosus	heat shock protein 90	0.2218	1	1
Echinococcus multilocularis	DNA topoisomerase 2 alpha	0.04	0.0449	0.0449
Loa Loa (eye worm)	heat shock protein 75	0.1981	0.8753	0.8694
Trypanosoma brucei	heat shock protein 90, putative	0.2218	1	1
Toxoplasma gondii	heat shock protein 75, putative	0.1981	0.8753	0.8694
Echinococcus multilocularis	Pyruvate dehydrogenase (lipoamide) kinase	0.04	0.0449	0.0449
Trichomonas vaginalis	heat shock protein, putative	0.1059	0.391	0.3624
Mycobacterium tuberculosis	Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G)	0.1891	0.828	1
Plasmodium vivax	heat shock protein 86, putative	0.2218	1	1
Leishmania major	heat shock protein 83-1	0.2218	1	1
Echinococcus multilocularis	endoplasmin	0.1891	0.828	0.828
Entamoeba histolytica	heat shock protein 90, putative	0.2218	1	1
Leishmania major	heat shock protein, putative	0.1981	0.8753	0.8694
Echinococcus granulosus	heat shock protein 90	0.1818	0.7899	0.7899
Leishmania major	heat shock protein 83-1	0.2218	1	1
Wolbachia endosymbiont of Brugia malayi	heat shock protein 90	0.1891	0.828	1
Chlamydia trachomatis	DNA gyrase subunit B	0.04	0.0449	0.5
Schistosoma mansoni	heat shock protein	0.1981	0.8753	0.8753
Schistosoma mansoni	DNA topoisomerase II	0.04	0.0449	0.0449
Schistosoma mansoni	heat shock protein	0.2218	1	1
Echinococcus multilocularis	heat shock protein 75 kDa, mitochondrial	0.1981	0.8753	0.8753
Echinococcus multilocularis	heat shock protein	0.2218	1	1
Echinococcus granulosus	Pyruvate dehydrogenase lipoamide kinase	0.04	0.0449	0.0449
Echinococcus granulosus	heat shock protein 75 kDa mitochondrial	0.1981	0.8753	0.8753
Trypanosoma cruzi	heat shock protein 90, putative	0.1818	0.7899	0.78
Treponema pallidum	heat shock protein 90	0.1891	0.828	1
Giardia lamblia	Heat shock protein HSP 90-alpha	0.1818	0.7899	0.78
Trichomonas vaginalis	heat shock protein, putative	0.1891	0.828	0.8199
Trypanosoma cruzi	heat shock protein 85, putative	0.2218	1	1
Leishmania major	heat shock protein 83-1	0.2218	1	1
Trypanosoma cruzi	heat shock protein 85, putative	0.1818	0.7899	0.78
Leishmania major	heat shock protein 83-1	0.2218	1	1
Mycobacterium leprae	PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G)	0.1891	0.828	1
Trypanosoma brucei	heat shock protein, putative	0.2218	1	1
Brugia malayi	heat shock protein 90	0.2218	1	1
Leishmania major	heat shock protein 83-1	0.2218	1	1
Leishmania major	heat shock protein 83-1	0.2218	1	1
Leishmania major	heat shock protein 83-1	0.2218	1	1
Chlamydia trachomatis	two component regulatory system sensor histidine kinase	0.04	0.0449	0.5
Trypanosoma brucei	heat shock protein 84, putative	0.1981	0.8753	0.8694
Leishmania major	heat shock protein 83-1	0.2218	1	1
Loa Loa (eye worm)	heat shock protein 90	0.2218	1	1
Leishmania major	heat shock protein 83-1	0.2218	1	1
Brugia malayi	Hsp90 protein	0.1981	0.8753	0.8694
Trypanosoma brucei	heat shock protein, putative	0.2218	1	1
Trypanosoma brucei	heat shock protein, putative	0.2218	1	1
Leishmania major	lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative	0.1891	0.828	0.8199
Trypanosoma brucei	heat shock protein, putative	0.2218	1	1
Leishmania major	heat shock protein 83-1	0.2218	1	1
Leishmania major	heat shock protein 83-1	0.2218	1	1
Echinococcus multilocularis	Pyruvate dehydrogenase (lipoamide) kinase	0.04	0.0449	0.0449
Entamoeba histolytica	90 kDa heat shock protein, putative	0.1132	0.4292	0.4023
Trypanosoma cruzi	heat shock protein 90, putative	0.1159	0.4438	0.4176
Plasmodium falciparum	heat shock protein 90, putative	0.1132	0.4292	0.4023
Echinococcus granulosus	DNA topoisomerase 2 alpha	0.04	0.0449	0.0449
Trypanosoma cruzi	heat shock protein 85, putative	0.2218	1	1
Trypanosoma cruzi	heat shock protein 90, putative	0.2218	1	1
Echinococcus multilocularis	heat shock protein 90	0.2218	1	1
Trypanosoma brucei	heat shock protein 90, putative	0.2218	1	1
Schistosoma mansoni	endoplasmin	0.2218	1	1
Leishmania major	heat shock protein 83-1	0.2218	1	1
Giardia lamblia	Grp94/Hsp90	0.1891	0.828	0.8199
Trypanosoma brucei	heat shock protein, putative	0.2218	1	1
Trypanosoma cruzi	heat shock protein 85, putative	0.2218	1	1
Echinococcus multilocularis	heat shock protein 90	0.1818	0.7899	0.7899
Toxoplasma gondii	heat shock protein 90, putative	0.2218	1	1
Trichomonas vaginalis	heat shock protein, putative	0.1459	0.6012	0.5824
Trypanosoma brucei	Heat shock protein 83, putative	0.2218	1	1
Trypanosoma cruzi	heat shock protein, putative	0.1981	0.8753	0.8694
Loa Loa (eye worm)	endoplasmin	0.2218	1	1
Echinococcus granulosus	heat shock protein heat shock protein 90 alpha	0.1818	0.7899	0.7899
Trypanosoma brucei	heat shock protein, putative	0.2218	1	1
Schistosoma mansoni	heat shock protein	0.2218	1	1
Toxoplasma gondii	Hsp90 domain-containing protein	0.1132	0.4292	0.4023
Leishmania major	heat shock protein 83-1	0.2218	1	1
Plasmodium vivax	heat shock protein 90, putative	0.1981	0.8753	0.8694
Trichomonas vaginalis	heat shock protein, putative	0.1818	0.7899	0.78
Plasmodium falciparum	heat shock protein 90, putative	0.1908	0.8371	0.8295
Trichomonas vaginalis	heat shock protein, putative	0.1891	0.828	0.8199
Chlamydia trachomatis	DNA gyrase subunit B	0.04	0.0449	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.94 uM	Inhibitory concentration of compound required against Caspase-3 enzyme compared to acylated dipeptides	ChEMBL.	12270186
IC50 (binding)	= 0.94 uM	Inhibitory concentration of compound required against Caspase-3 compared to acylated dipeptides	ChEMBL.	12270185
IC50 (binding)	= 0.94 uM	Inhibitory concentration of compound required against Caspase-3 enzyme compared to acylated dipeptides	ChEMBL.	12270186
IC50 (binding)	= 0.94 uM	Inhibitory concentration of compound required against Caspase-3 compared to acylated dipeptides	ChEMBL.	12270185
IC50 (binding)	= 0.944 uM	Inhibitory concentration against caspase-3	ChEMBL.	12270185
IC50 (binding)	= 0.944 uM	Inhibitory concentration against caspase-3	ChEMBL.	12270185
IC50 (binding)	= 8.87 uM	Inhibitory concentration of compound required against Caspase-7 enzyme compared to acylated dipeptides	ChEMBL.	12270186
IC50 (binding)	= 8.87 uM	Inhibitory concentration against caspase-7	ChEMBL.	12270185
IC50 (binding)	= 8.87 uM	Inhibitory concentration of compound required against Caspase-7 compared to acylated dipeptides	ChEMBL.	12270185
IC50 (binding)	= 8.87000000000001 uM	Inhibitory concentration of compound required against Caspase-7 enzyme compared to acylated dipeptides	ChEMBL.	12270186
IC50 (binding)	= 8.87000000000001 uM	Inhibitory concentration against caspase-7	ChEMBL.	12270185
IC50 (binding)	= 8.87000000000001 uM	Inhibitory concentration of compound required against Caspase-7 compared to acylated dipeptides	ChEMBL.	12270185
IC50 (binding)	= 10 uM	Inhibitory concentration of compound required against Caspase-1 enzyme compared to acylated dipeptides	ChEMBL.	12270186
IC50 (binding)	= 10 uM	Inhibitory concentration of compound required against Caspase-8 enzyme compared to acylated dipeptides	ChEMBL.	12270186
IC50 (binding)	= 10 uM	Inhibition of caspase-1	ChEMBL.	12270185
IC50 (binding)	> 10 uM	Inhibitory concentration against caspase-8	ChEMBL.	12270185
IC50 (binding)	= 10 uM	Inhibitory concentration of compound required against Caspase-1 compared to acylated dipeptides	ChEMBL.	12270185
IC50 (binding)	= 10 uM	Inhibitory concentration of compound required against Caspase-8 compared to acylated dipeptides	ChEMBL.	12270185
IC50 (binding)	= 10 uM	Inhibitory concentration of compound required against Caspase-1 enzyme compared to acylated dipeptides	ChEMBL.	12270186
IC50 (binding)	= 10 uM	Inhibitory concentration of compound required against Caspase-8 enzyme compared to acylated dipeptides	ChEMBL.	12270186
IC50 (binding)	= 10 uM	Inhibition of caspase-1	ChEMBL.	12270185
IC50 (binding)	> 10 uM	Inhibitory concentration against caspase-8	ChEMBL.	12270185
IC50 (binding)	= 10 uM	Inhibitory concentration of compound required against Caspase-1 compared to acylated dipeptides	ChEMBL.	12270185
IC50 (binding)	= 10 uM	Inhibitory concentration of compound required against Caspase-8 compared to acylated dipeptides	ChEMBL.	12270185
IC50 (binding)	= 18.56 uM	Inhibitory concentration of compound required against Caspase-6 enzyme compared to acylated dipeptides	ChEMBL.	12270186
IC50 (binding)	= 18.56 uM	Inhibitory concentration required against caspase-6	ChEMBL.	12270185
IC50 (binding)	= 18.56 uM	Inhibitory concentration of compound required against Caspase-6 compared to acylated dipeptides	ChEMBL.	12270185
IC50 (binding)	= 18.56 uM	Inhibitory concentration of compound required against Caspase-6 enzyme compared to acylated dipeptides	ChEMBL.	12270186
IC50 (binding)	= 18.56 uM	Inhibitory concentration required against caspase-6	ChEMBL.	12270185
IC50 (binding)	= 18.56 uM	Inhibitory concentration of compound required against Caspase-6 compared to acylated dipeptides	ChEMBL.	12270185

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: CHEMBL100405

Bibliographic References

2 literature references were 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 166540