TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 390.814 | Formula: C20H19ClO6
H donors: 2 H acceptors: 3 LogP: 4.37 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: COc1cccc2c1c(=O)c1c(o2)c(Cl)c(c(c1O)[C@H]1CCC[C@H](O1)C)O
InChi: 1S/C20H19ClO6/c1-9-5-3-7-12(26-9)14-18(23)15-17(22)13-10(25-2)6-4-8-11(13)27-20(15)16(21)19(14)24/h4,6,8-9,12,23-24H,3,5,7H2,1-2H3/t9-,12-/m1/s1
InChiKey: MWYMVCYBLZZWPG-BXKDBHETSA-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
Leishmania major	4-coumarate:coa ligase-like protein	0.0026	0.1668	0.5
Schistosoma mansoni	tar DNA-binding protein	0.007	1	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0026	0.1668	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0408	0.0408
Onchocerca volvulus		0.0026	0.1668	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0408	0.0408
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0026	0.1668	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0026	0.1668	1
Schistosoma mansoni	tar DNA-binding protein	0.007	1	1
Loa Loa (eye worm)	hypothetical protein	0.0055	0.7163	0.7163
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0026	0.1668	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.1668	0.1668
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0026	0.1668	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.1668	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0037	0.3848	0.3848
Entamoeba histolytica	acyl-coA synthetase, putative	0.0026	0.1668	0.5
Plasmodium vivax	acyl-CoA synthetase, putative	0.0019	0.0408	0.5
Brugia malayi	RNA recognition motif domain containing protein	0.007	1	1
Plasmodium falciparum	acyl-CoA synthetase	0.0019	0.0408	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0055	0.7163	0.7163
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0019	0.0408	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.1668	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.1668	0.1668
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.1668	0.1668
Echinococcus multilocularis	tar DNA binding protein	0.007	1	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0408	0.0408
Mycobacterium ulcerans	hypothetical protein	0.0026	0.1668	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0026	0.1668	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0055	0.7163	0.7163
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0408	0.0408
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.1668	0.1668
Loa Loa (eye worm)	RNA binding protein	0.007	1	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0055	0.7163	0.7163
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0026	0.1668	1
Loa Loa (eye worm)	TAR-binding protein	0.007	1	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0026	0.1668	0.5
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0026	0.1668	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.1668	1
Schistosoma mansoni	hypothetical protein	0.0037	0.3848	0.3848
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0019	0.0408	0.139
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.007	1	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0408	0.0408
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.1668	0.1668
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0026	0.1668	0.5
Echinococcus granulosus	tar DNA binding protein	0.007	1	1
Brugia malayi	TAR-binding protein	0.007	1	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.3848	0.3848
Schistosoma mansoni	tar DNA-binding protein	0.007	1	1
Schistosoma mansoni	tar DNA-binding protein	0.007	1	1
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0026	0.1668	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.1668	0.1668
Schistosoma mansoni	tar DNA-binding protein	0.007	1	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0026	0.1668	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 1.5 ug ml-1	Antiprotozoal activity against Trypanosoma cruzi Tulahuen C4 in rat L6 cells	ChEMBL.	18683985
IC50 (functional)	= 3.1 ug ml-1	Antiprotozoal activity against Leishmania donovani MHOM-ET-67/L82 in mouse peritoneal macrophages	ChEMBL.	18683985
IC50 (functional)	= 4 ug ml-1	Antimalarial activity against Plasmodium falciparum K1 in human erythrocytes by [3H]hypoxanthine uptake	ChEMBL.	18683985
IC50 (functional)	= 42.6 ug ml-1	Antiprotozoal activity against Trypanosoma brucei rhodesiense STIB900	ChEMBL.	18683985

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference
Plasmodium falciparum		18683985
Trypanosoma cruzi	ChEMBL23	18683985
Leishmania donovani	ChEMBL23	18683985

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: CHEMBL499872

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 1005180