TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 552.456 | Formula: C29H30BrNO5
H donors: 1 H acceptors: 2 LogP: 6.8 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: COc1cc(OC)c(c(c1/C=C/C(=O)c1cccc(c1)NC(=O)c1ccc(cc1)C(C)(C)C)OC)Br
InChi: 1S/C29H30BrNO5/c1-29(2,3)20-12-10-18(11-13-20)28(33)31-21-9-7-8-19(16-21)23(32)15-14-22-24(34-4)17-25(35-5)26(30)27(22)36-6/h7-17H,1-6H3,(H,31,33)/b15-14+
InChiKey: WUEZKAXKZNYQGD-CCEZHUSRSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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
Brugia malayi	beta-lactamase family protein	0.0035	0.0912	0.1704
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0912	0.1704
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.2193	0.3062
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0912	0.0912
Leishmania major	methionine aminopeptidase, putative,metallo-peptidase, Clan MG, Family M24	0.0127	0.5354	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0912	0.1704
Brugia malayi	Methionine aminopeptidase protein type I	0.0127	0.5354	1
Brugia malayi	beta-lactamase family protein	0.0035	0.0912	0.1704
Leishmania major	hypothetical protein, conserved	0.0035	0.0912	0.1704
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0912	0.0912
Brugia malayi	beta-lactamase	0.0035	0.0912	0.1704
Treponema pallidum	methionine aminopeptidase (map)	0.0127	0.5354	1
Echinococcus multilocularis	geminin	0.0164	0.7163	1
Mycobacterium leprae	PROBABLE METHIONINE AMINOPEPTIDASE MAPB (MAP) (PEPTIDASE M)	0.0127	0.5354	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0912	0.1704
Toxoplasma gondii	methionine aminopeptidase	0.0127	0.5354	1
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.2193	0.3062
Trypanosoma brucei	methionine aminopeptidase, type I, putative	0.0127	0.5354	1
Mycobacterium leprae	Probable lipase LipE	0.0035	0.0912	0.1704
Onchocerca volvulus		0.0035	0.0912	1
Brugia malayi	TAR-binding protein	0.0061	0.2193	0.4096
Entamoeba histolytica	Xaa-Pro dipeptidase, putative	0.0016	0	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0912	1
Toxoplasma gondii	methionine aminopeptidase, type i, putative	0.0127	0.5354	1
Entamoeba histolytica	aminopeptidase, putative	0.0016	0	0.5
Trypanosoma brucei	methionine aminopeptidase, putative	0.0127	0.5354	1
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0035	0.0912	0.1704
Onchocerca volvulus		0.0035	0.0912	1
Mycobacterium ulcerans	lipase LipD	0.0035	0.0912	0.1704
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0912	0.1704
Trypanosoma cruzi	metallo- peptidase, Clan MG, Family M24	0.0127	0.5354	1
Plasmodium vivax	methionine aminopeptidase 1b, putative	0.0127	0.5354	1
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0035	0.0912	0.0912
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0912	0.1704
Entamoeba histolytica	methionine aminopeptidase, putative	0.0016	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0912	0.1704
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0912	0.1704
Loa Loa (eye worm)	RNA binding protein	0.0061	0.2193	0.4096
Giardia lamblia	Methionine aminopeptidase	0.0016	0	0.5
Mycobacterium leprae	PROBABLE METHIONINE AMINOPEPTIDASE MAPA (MAP) (PEPTIDASE M) (MetAP)	0.0127	0.5354	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0912	0.1704
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0035	0.0912	0.0912
Brugia malayi	RNA binding protein	0.0061	0.2193	0.4096
Chlamydia trachomatis	methionine aminopeptidase	0.0127	0.5354	1
Mycobacterium ulcerans	hypothetical protein	0.0035	0.0912	0.1704
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0035	0.0912	0.0912
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0912	1
Entamoeba histolytica	hypothetical protein, conserved	0.0016	0	0.5
Plasmodium falciparum	methionine aminopeptidase 1b, putative	0.0127	0.5354	1
Mycobacterium ulcerans	methionine aminopeptidase	0.0127	0.5354	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.0912	0.1704
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0912	0.1704
Loa Loa (eye worm)	TAR-binding protein	0.0061	0.2193	0.4096
Mycobacterium tuberculosis	Probable hydrolase	0.0035	0.0912	0.0912
Schistosoma mansoni	hypothetical protein	0.0164	0.7163	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0912	1
Mycobacterium ulcerans	esterase/lipase LipP	0.0035	0.0912	0.1704
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0912	0.1274
Giardia lamblia	Xaa-Pro dipeptidase	0.0016	0	0.5
Echinococcus multilocularis	methionyl aminopeptidase 1 (M24 family)	0.0127	0.5354	0.7475
Echinococcus granulosus	geminin	0.0164	0.7163	1
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.2193	0.3062
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0061	0.2193	0.4096
Mycobacterium tuberculosis	Probable esterase LipL	0.0035	0.0912	0.0912
Echinococcus multilocularis	methionyl aminopeptidase 1 (M24 family)	0.0127	0.5354	0.7475
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.0912	0.1274
Echinococcus granulosus	tar DNA binding protein	0.0061	0.2193	0.3062
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0912	1
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.2193	0.3062
Schistosoma mansoni	methionyl aminopeptidase 1 (M24 family)	0.0127	0.5354	0.7475
Toxoplasma gondii	methionine aminopeptidase	0.0127	0.5354	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0912	0.1274
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.0912	0.1274
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.0912	0.1704
Brugia malayi	RNA recognition motif domain containing protein	0.0061	0.2193	0.4096
Plasmodium vivax	methionine aminopeptidase 1a, putative	0.0127	0.5354	1
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.2193	0.3062
Echinococcus granulosus	methionyl aminopeptidase 1 M24 family	0.0127	0.5354	0.7475
Wolbachia endosymbiont of Brugia malayi	methionine aminopeptidase	0.0127	0.5354	1
Schistosoma mansoni	methionyl aminopeptidase 1 (M24 family)	0.0127	0.5354	0.7475
Entamoeba histolytica	peptidase, putative	0.0016	0	0.5
Onchocerca volvulus		0.0035	0.0912	1
Loa Loa (eye worm)	methionine aminopeptidase type I	0.0127	0.5354	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0912	0.1704
Trypanosoma brucei	hypothetical protein, conserved	0.0035	0.0912	0.1704
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0912	0.0912
Mycobacterium tuberculosis	Methionine aminopeptidase MapA (map) (peptidase M) (MetAP)	0.0127	0.5354	0.5354
Trypanosoma brucei	metallo- peptidase, Clan MG, Family M24	0.0127	0.5354	1
Mycobacterium ulcerans	beta-lactamase	0.0035	0.0912	0.1704
Giardia lamblia	Xaa-Pro dipeptidase	0.0016	0	0.5
Mycobacterium tuberculosis	Probable lipase LipD	0.0035	0.0912	0.0912
Schistosoma mansoni	hypothetical protein	0.0164	0.7163	1
Mycobacterium leprae	conserved hypothetical protein	0.0035	0.0912	0.1704
Mycobacterium tuberculosis	Probable lipase LipE	0.0035	0.0912	0.0912
Trypanosoma cruzi	metallo- peptidase, Clan MG, Family M24	0.0127	0.5354	1
Plasmodium falciparum	methionine aminopeptidase 1a, putative	0.0127	0.5354	1
Toxoplasma gondii	ABC1 family protein	0.0035	0.0912	0.1704
Mycobacterium tuberculosis	Methionine aminopeptidase MapB (map) (peptidase M)	0.0127	0.5354	0.5354
Trichomonas vaginalis	esterase, putative	0.0035	0.0912	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0912	1
Mycobacterium ulcerans	methionine aminopeptidase MapB	0.0127	0.5354	1
Echinococcus multilocularis	tar DNA binding protein	0.0061	0.2193	0.3062

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	= 64.56 %	Inhibition of Ovis aries (sheep) COX1 at 1 uM after 5 min by colorimetric analysis	ChEMBL.	No reference
Inhibition (binding)	= 69.58 %	Inhibition of trypsin (unknown origin) using bovine serum albumin as substrate at 1 uM incubated for 20 min prior to substrate addition measured after 25 min by Lowry method	ChEMBL.	No reference
Inhibition (binding)	= 82.54 %	Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-D-glucopyranosiduronic acid as substrate at 1 uM after 30 min by spectrophotometric analysis	ChEMBL.	No reference
Inhibition (binding)	= 85.79 %	Inhibition of Ovis aries (sheep) COX2 at 1 uM after 5 min by colorimetric analysis	ChEMBL.	No reference
Inhibition (functional)	= 96 %	Anti-inflammatory activity in Homo sapiens (human) THP1 cells assessed as inhibition of LPS-induced IL6 production at 10 uM incubated for 30 min prior to LPS-challenge measured after 24 hr by ELISA	ChEMBL.	No reference

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: CHEMBL2238224

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1814298