TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 556.437 | Formula: C28H27Cl2N3O5
H donors: 3 H acceptors: 3 LogP: 4.92 Rotable bonds: 14
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccc(cc1OC)/C=C/C(=O)N[C@H](C(=O)Nc1ccc(cc1)Cl)CCC(=O)Nc1ccc(cc1)Cl
InChi: 1S/C28H27Cl2N3O5/c1-37-24-14-3-18(17-25(24)38-2)4-15-27(35)33-23(28(36)32-22-11-7-20(30)8-12-22)13-16-26(34)31-21-9-5-19(29)6-10-21/h3-12,14-15,17,23H,13,16H2,1-2H3,(H,31,34)(H,32,36)(H,33,35)/b15-4+/t23-/m0/s1
InChiKey: KWIVGXIHOSWTAL-BDQBNCQGSA-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

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
Mycobacterium leprae	PROBABLE GLUTAMYL-TRNA(GLN) AMIDOTRANSFERASE (SUBUNIT A) GATA (Glu-ADT SUBUNIT A)	0.0048	0.0863	0.1754
Echinococcus granulosus	transient receptor potential cation channel	0.0158	0.3714	0.3714
Plasmodium vivax	heat shock protein, putative	0.003	0.0395	0.0804
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0399	1	1
Echinococcus multilocularis	glutamyl tRNA(Gln) amidotransferase subunit A	0.0048	0.0863	0.0863
Plasmodium falciparum	heat shock protein 90	0.0074	0.1528	0.3106
Echinococcus multilocularis	heat shock protein 75 kDa, mitochondrial	0.003	0.0395	0.0395
Schistosoma mansoni	fatty-acid amide hydrolase	0.0048	0.0863	0.0863
Entamoeba histolytica	hydrolase, alpha/beta fold family domain containing protein	0.0204	0.4919	1
Trichomonas vaginalis	conserved hypothetical protein	0.0204	0.4919	1
Echinococcus multilocularis	heat shock protein 90	0.0074	0.1528	0.1528
Echinococcus multilocularis	transient receptor potential cation channel	0.0158	0.372	0.372
Leishmania major	heat shock protein 83-1	0.0074	0.1528	0.3106
Trichomonas vaginalis	endoplasmin, putative	0.0045	0.0786	0.1598
Trypanosoma cruzi	heat shock protein 85, putative	0.0074	0.1528	0.3106
Trichomonas vaginalis	lipase containing protein, putative	0.0142	0.3303	0.6715
Echinococcus granulosus	sn1 specific diacylglycerol lipase beta	0.0142	0.3303	0.3303
Trypanosoma cruzi	hypothetical protein, conserved	0.0142	0.3303	0.6715
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0204	0.4919	1
Echinococcus granulosus	heat shock protein heat shock protein 90 alpha	0.0059	0.1137	0.1137
Mycobacterium tuberculosis	Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G)	0.0059	0.1137	0.2312
Leishmania major	heat shock protein 83-1	0.0074	0.1528	0.3106
Plasmodium falciparum	glutamyl-tRNA(Gln) amidotransferase subunit A	0.0048	0.0863	0.1754
Loa Loa (eye worm)	heat shock protein 90	0.0074	0.1528	0.1528
Trichomonas vaginalis	heat shock protein, putative	0.0045	0.0786	0.1598
Mycobacterium ulcerans	aldehyde dehydrogenase	0.006	0.1177	0.2393
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0399	1	1
Echinococcus granulosus	heat shock protein 90	0.0074	0.1528	0.1528
Trichomonas vaginalis	conserved hypothetical protein	0.0204	0.4919	1
Schistosoma mansoni	aldehyde dehydrogenase	0.006	0.1177	0.1177
Schistosoma mansoni	heat shock protein	0.0074	0.1528	0.1528
Mycobacterium ulcerans	amidase	0.0048	0.0863	0.1754
Brugia malayi	putative amidase	0.0048	0.0863	0.0863
Schistosoma mansoni	fatty-acid amide hydrolase	0.0399	1	1
Trypanosoma brucei	Heat shock protein 83, putative	0.0074	0.1528	0.3106
Trypanosoma cruzi	Heat shock protein 83, putative	0.0074	0.1528	0.3106
Trypanosoma brucei	heat shock protein, putative	0.0074	0.1528	0.3106
Schistosoma mansoni	amidase	0.0399	1	1
Brugia malayi	Lipase family protein	0.0142	0.3303	0.3303
Trichomonas vaginalis	lipase containing protein, putative	0.0142	0.3303	0.6715
Brugia malayi	heat shock protein 90	0.0074	0.1528	0.1528
Mycobacterium ulcerans	aspartyl/glutamyl-tRNA amidotransferase subunit A	0.0048	0.0863	0.1754
Echinococcus granulosus	heat shock protein 75 kDa mitochondrial	0.003	0.0395	0.0395
Toxoplasma gondii	heat shock protein 90, putative	0.0074	0.1528	1
Trypanosoma cruzi	amidase, putative	0.0048	0.0863	0.1754
Trypanosoma cruzi	heat shock protein 90, putative	0.0044	0.0742	0.1508
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.006	0.1177	0.1177
Chlamydia trachomatis	glutamyl-tRNA(Gln) amidotransferase subunit A	0.0048	0.0863	1
Plasmodium falciparum	heat shock protein 90, putative	0.003	0.0395	0.0804
Mycobacterium ulcerans	aldehyde dehydrogenase	0.006	0.1177	0.2393
Leishmania major	heat shock protein, putative	0.003	0.0395	0.0804
Brugia malayi	Endoplasmin precursor	0.0074	0.1528	0.1528
Trypanosoma cruzi	hypothetical protein, conserved	0.0142	0.3303	0.6715
Plasmodium falciparum	lysophospholipase, putative	0.0204	0.4919	1
Trypanosoma cruzi	heat shock protein 85, putative	0.0074	0.1528	0.3106
Mycobacterium ulcerans	hypothetical protein	0.0204	0.4919	1
Trichomonas vaginalis	heat shock protein, putative	0.0059	0.1137	0.2312
Trypanosoma brucei	heat shock protein, putative	0.0074	0.1528	0.3106
Trypanosoma brucei	heat shock protein, putative	0.0074	0.1528	0.3106
Loa Loa (eye worm)	hypothetical protein	0.0399	1	1
Leishmania major	heat shock protein 83-1	0.0074	0.1528	0.3106
Loa Loa (eye worm)	endoplasmin	0.0074	0.1528	0.1528
Mycobacterium leprae	PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G)	0.0059	0.1137	0.2312
Onchocerca volvulus		0.0142	0.3303	1
Mycobacterium leprae	PROBABLE AMIDASE AMIC (AMINOHYDROLASE)	0.0048	0.0863	0.1754
Entamoeba histolytica	heat shock protein 90, putative	0.0074	0.1528	0.3106
Toxoplasma gondii	Hsp90 domain-containing protein	0.003	0.0395	0.2588
Schistosoma mansoni	transient receptor potential cation channel subfamily A member	0.0158	0.3714	0.3714
Trypanosoma brucei	heat shock protein, putative	0.0074	0.1528	0.3106
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0399	1	1
Trypanosoma brucei	fatty-acid amide hydrolase, putative	0.0048	0.0863	0.1754
Brugia malayi	Amidase family protein	0.0048	0.0863	0.0863
Leishmania major	heat shock protein 83-1	0.0074	0.1528	0.3106
Plasmodium vivax	PST-A protein	0.0204	0.4919	1
Trypanosoma brucei	monoglyceride lipase, putative	0.0204	0.4919	1
Leishmania major	hypothetical protein, conserved	0.0048	0.0863	0.1754
Leishmania major	monoglyceride lipase, putative	0.0204	0.4919	1
Plasmodium falciparum	heat shock protein 90, putative	0.003	0.0395	0.0804
Schistosoma mansoni	aldehyde dehydrogenase	0.006	0.1177	0.1177
Schistosoma mansoni	endoplasmin	0.0074	0.1528	0.1528
Trypanosoma brucei	heat shock protein, putative	0.0074	0.1528	0.3106
Echinococcus multilocularis	endoplasmin	0.0059	0.1137	0.1137
Trypanosoma cruzi	monoglyceride lipase, putative	0.0204	0.4919	1
Trichomonas vaginalis	heat shock protein, putative	0.0059	0.1137	0.2312
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0048	0.0863	0.0863
Leishmania major	heat shock protein 83-1	0.0074	0.1528	0.3106
Trypanosoma cruzi	heat shock protein, putative	0.003	0.0395	0.0804
Schistosoma mansoni	glutamyl-tRNA(Gln) amidotransferase subunit A	0.0048	0.0863	0.0863
Mycobacterium ulcerans	heat shock protein 90	0.0059	0.1137	0.2312
Plasmodium vivax	glutamyl-tRNA(Gln) amidotransferase subunit A, putative	0.0048	0.0863	0.1754
Mycobacterium ulcerans	amidase	0.0048	0.0863	0.1754
Mycobacterium ulcerans	lysophospholipase	0.0204	0.4919	1
Leishmania major	heat shock protein 83-1	0.0074	0.1528	0.3106
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0048	0.0863	0.0863
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0399	1	1
Mycobacterium tuberculosis	Possible amidase (aminohydrolase)	0.0048	0.0863	0.1754
Schistosoma mansoni	heat shock protein	0.0074	0.1528	0.1528
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0204	0.4919	1
Mycobacterium ulcerans	amidase	0.0048	0.0863	0.1754
Leishmania major	heat shock protein 83-1	0.0074	0.1528	0.3106
Brugia malayi	Hsp90 protein	0.003	0.0395	0.0395
Toxoplasma gondii	heat shock protein HSP90	0.0074	0.1528	1
Entamoeba histolytica	hydrolase, alpha/beta fold family domain containing protein	0.0204	0.4919	1
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.006	0.1177	0.2393
Plasmodium falciparum	lysophospholipase, putative	0.0204	0.4919	1
Loa Loa (eye worm)	lipase	0.0142	0.3303	0.3303
Trichomonas vaginalis	heat shock protein, putative	0.003	0.0395	0.0804
Echinococcus granulosus	endoplasmin	0.0059	0.1137	0.1137
Leishmania major	heat shock protein 83-1	0.0074	0.1528	0.3106
Trypanosoma brucei	heat shock protein, putative	0.0074	0.1528	0.3106
Trypanosoma brucei	lipase domain protein, putative	0.0142	0.3303	0.6715
Echinococcus multilocularis	heat shock protein 90	0.0059	0.1137	0.1137
Trypanosoma brucei	heat shock protein 84, putative	0.003	0.0395	0.0804
Echinococcus granulosus	heat shock protein 90	0.0059	0.1137	0.1137
Wolbachia endosymbiont of Brugia malayi	aspartyl/glutamyl-tRNA amidotransferase subunit A	0.0048	0.0863	0.7586
Schistosoma mansoni	heat shock protein	0.003	0.0395	0.0395
Echinococcus multilocularis	sn1 specific diacylglycerol lipase beta	0.0142	0.3303	0.3303
Echinococcus granulosus	glutamyl tRNAGln amidotransferase subunit A	0.0048	0.0863	0.0863
Leishmania major	lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative	0.0059	0.1137	0.2312
Mycobacterium tuberculosis	Probable amidase AmiB2 (aminohydrolase)	0.0048	0.0863	0.1754
Leishmania major	heat shock protein 83-1	0.0074	0.1528	0.3106
Mycobacterium tuberculosis	Possible lysophospholipase	0.0204	0.4919	1
Plasmodium vivax	heat shock protein 86, putative	0.0074	0.1528	0.3106
Loa Loa (eye worm)	heat shock protein 75	0.003	0.0395	0.0395
Giardia lamblia	Grp94/Hsp90	0.0059	0.1137	0.7443
Trypanosoma brucei	heat shock protein, putative	0.0074	0.1528	0.3106
Echinococcus granulosus	heat shock protein	0.0074	0.1528	0.1528
Plasmodium falciparum	endoplasmin, putative	0.0045	0.0786	0.1598
Trypanosoma cruzi	amidase, putative	0.0048	0.0863	0.1754
Entamoeba histolytica	90 kDa heat shock protein, putative	0.003	0.0395	0.0804
Trypanosoma brucei	heat shock protein 90, putative	0.0074	0.1528	0.3106
Mycobacterium leprae	POSSIBLE LYSOPHOSPHOLIPASE	0.0204	0.4919	1
Treponema pallidum	aspartyl/glutamyl-tRNA amidotransferase subunit A	0.0048	0.0863	0.7586
Treponema pallidum	heat shock protein 90	0.0059	0.1137	1
Trypanosoma cruzi	heat shock protein 85, putative	0.0059	0.1137	0.2312
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0204	0.4919	1
Trichomonas vaginalis	heat shock protein, putative	0.0074	0.1528	0.3106
Leishmania major	hypothetical protein, conserved	0.0142	0.3303	0.6715
Trypanosoma cruzi	heat shock protein 90, putative	0.0074	0.1528	0.3106
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.006	0.1177	0.2393
Trichomonas vaginalis	valacyclovir hydrolase, putative	0.0204	0.4919	1
Plasmodium vivax	heat shock protein 90, putative	0.003	0.0395	0.0804
Wolbachia endosymbiont of Brugia malayi	heat shock protein 90	0.0059	0.1137	1
Leishmania major	heat shock protein 83-1	0.0074	0.1528	0.3106
Plasmodium falciparum	esterase, putative	0.0204	0.4919	1
Leishmania major	heat shock protein 83-1	0.0074	0.1528	0.3106
Loa Loa (eye worm)	amidase	0.0048	0.0863	0.0863
Trypanosoma brucei	heat shock protein, putative	0.0074	0.1528	0.3106
Leishmania major	heat shock protein 83-1	0.0074	0.1528	0.3106
Leishmania major	heat shock protein 83-1	0.0074	0.1528	0.3106
Plasmodium falciparum	lysophospholipase, putative	0.0204	0.4919	1
Mycobacterium tuberculosis	Probable amidase AmiD (acylamidase) (acylase)	0.0048	0.0863	0.1754
Mycobacterium tuberculosis	Probable amidase AmiA2 (aminohydrolase)	0.0048	0.0863	0.1754
Echinococcus multilocularis	heat shock protein	0.0074	0.1528	0.1528
Mycobacterium ulcerans	amidase	0.0048	0.0863	0.1754
Plasmodium vivax	endoplasmin, putative	0.0074	0.1528	0.3106
Trypanosoma brucei	monoglyceride lipase, putative	0.0204	0.4919	1
Trypanosoma brucei	lipase domain protein, putative	0.0142	0.3303	0.6715
Trypanosoma brucei	heat shock protein 90, putative	0.0074	0.1528	0.3106
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0074	0.1528	1
Echinococcus granulosus	ankyrin repeat protein	0.0158	0.3714	0.3714
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0204	0.4919	1
Schistosoma mansoni	endoplasmin	0.0074	0.1528	0.1528
Mycobacterium ulcerans	amidase	0.0048	0.0863	0.1754
Leishmania major	heat shock protein 83-1	0.0074	0.1528	0.3106
Toxoplasma gondii	aldehyde dehydrogenase	0.006	0.1177	0.7704
Trypanosoma cruzi	heat shock protein 90, putative	0.0059	0.1137	0.2312
Trypanosoma cruzi	heat shock protein 85, putative	0.0074	0.1528	0.3106
Brugia malayi	Amidase family protein	0.0048	0.0863	0.0863
Echinococcus multilocularis	ankyrin repeat protein	0.0158	0.3714	0.3714
Leishmania major	heat shock protein 83-1	0.0074	0.1528	0.3106
Entamoeba histolytica	heat shock protein 90, putative	0.0074	0.1528	0.3106
Onchocerca volvulus	Heat shock protein 75 kDa, mitochondrial homolog	0.003	0.0395	0.1197
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0204	0.4919	1
Leishmania major	heat shock protein 83-1	0.0074	0.1528	0.3106
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0059	0.1137	0.7443
Toxoplasma gondii	heat shock protein 75, putative	0.003	0.0395	0.2588
Mycobacterium tuberculosis	Probable amidase AmiC (aminohydrolase)	0.0048	0.0863	0.1754
Mycobacterium ulcerans	peptide amidase, GatA	0.0048	0.0863	0.1754
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.006	0.1177	0.1177
Loa Loa (eye worm)	amidase	0.0048	0.0863	0.0863
Mycobacterium ulcerans	aldehyde dehydrogenase	0.006	0.1177	0.2393
Trichomonas vaginalis	heat shock protein, putative	0.0059	0.1137	0.2312
Leishmania major	heat shock protein 83-1	0.0074	0.1528	0.3106

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 405.2 uM	Inhibition of pig kidney microsomal aminopeptidase N after 30 mins by UV-VIS spectrophotometry	ChEMBL.	19339187
IC50 (binding)	= 470.6 uM	Inhibition of MMP2	ChEMBL.	19339187

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: CHEMBL490452

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 997308