TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 318.366 | Formula: C21H18O3
H donors: 0 H acceptors: 1 LogP: 4.88 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1cccc(c1/C=C/C(=O)c1ccc2c(c1)cccc2)OC
InChi: 1S/C21H18O3/c1-23-20-8-5-9-21(24-2)18(20)12-13-19(22)17-11-10-15-6-3-4-7-16(15)14-17/h3-14H,1-2H3/b13-12+
InChiKey: SXDOUCKPDDQBCY-OUKQBFOZSA-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
Plasmodium falciparum	cysteine proteinase falcipain 1	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Plasmodium knowlesi	knowpain-1	Get druggable targets OG5_141501	All targets in OG5_141501
Plasmodium berghei	berghepain-1	Get druggable targets OG5_141501	All targets in OG5_141501
Plasmodium vivax	vivapain-1	Get druggable targets OG5_141501	All targets in OG5_141501
Plasmodium yoelii	cysteine proteinase precursor	Get druggable targets OG5_141501	All targets in OG5_141501
Plasmodium vivax	unspecified product	Get druggable targets OG5_141501	All targets in OG5_141501
Plasmodium falciparum	cysteine proteinase falcipain 1	Get druggable targets OG5_141501	All targets in OG5_141501
Plasmodium vivax	unspecified product	Get druggable targets OG5_141501	All targets in OG5_141501

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Toxoplasma gondii	cathepsin B	cysteine proteinase falcipain 1	569 aa	516 aa	20.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0174	0.064	0.064
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0042	0.0079	0.0131
Plasmodium falciparum	cysteine proteinase falcipain 1	0.0134	0.0471	1
Echinococcus granulosus	mitogen activated protein kinase kinase kinase	0.1442	0.6027	1
Entamoeba histolytica	protein kinase, putative	0.0023	0.0000000071377	0.00000090533
Schistosoma mansoni	transcription factor LCR-F1	0.0042	0.0079	0.0079
Loa Loa (eye worm)	TAR-binding protein	0.0074	0.0214	0.0214
Schistosoma mansoni	protein kinase	0.0023	0.0000000071377	0.0000000071377
Leishmania major	protein kinase, putative	0.0023	0	0.5
Schistosoma mansoni	hypothetical protein	0.004	0.0069	0.0069
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0042	0.0079	0.0131
Onchocerca volvulus		0.0023	0.0000000071377	1
Trichomonas vaginalis	TKL family protein kinase	0.0023	0.0000000071377	0.0000000071377
Brugia malayi	Muscleblind-like protein	0.0174	0.064	0.064
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0148	0.0148
Brugia malayi	hypothetical protein	0.0042	0.0079	0.0079
Echinococcus granulosus	tyrosine protein kinase shark	0.0023	0.0000000071377	0.000000011843
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.0214	0.0214
Loa Loa (eye worm)	hypothetical protein	0.1442	0.6027	0.6027
Toxoplasma gondii	calcium dependent protein kinase CDPK8	0.0023	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0174	0.064	0.064
Giardia lamblia	Protein 21.1	0.0023	0.0000000071377	1
Loa Loa (eye worm)	glutaminase	0.2377	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0023	0.0000000071377	0.0000000071377
Brugia malayi	TAR-binding protein	0.0074	0.0214	0.0214
Entamoeba histolytica	hypothetical protein	0.0042	0.0079	1
Trichomonas vaginalis	TKL family protein kinase	0.0023	0.0000000071377	0.0000000071377
Echinococcus granulosus	tar DNA binding protein	0.0074	0.0214	0.0356
Echinococcus multilocularis	tyrosine protein kinase shark	0.0023	0.0000000071377	0.000000011843
Leishmania major	hypothetical protein, conserved	0.0023	0	0.5
Trichomonas vaginalis	ankyrin repeat-containing protein, putative	0.0023	0.0000000071377	0.0000000071377
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.0214	0.0214
Entamoeba histolytica	protein kinase, putative	0.0023	0.0000000071377	0.00000090533
Schistosoma mansoni	glutaminase	0.2377	1	1
Plasmodium vivax	unspecified product	0.0134	0.0471	1
Toxoplasma gondii	protein kinase domain-containing protein	0.0023	0	0.5
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0074	0.0214	0.0214
Entamoeba histolytica	hypothetical protein	0.0042	0.0079	1
Echinococcus granulosus	integrin linked protein kinase	0.0023	0.0000000071377	0.000000011843
Brugia malayi	Protein kinase domain containing protein	0.1442	0.6027	0.6027
Loa Loa (eye worm)	hypothetical protein	0.004	0.0069	0.0069
Trichomonas vaginalis	glutaminase, putative	0.2377	1	1
Mycobacterium ulcerans	glutaminase	0.2377	1	0.5
Leishmania major	protein kinase, putative	0.0023	0	0.5
Trypanosoma cruzi	protein kinase, putative	0.0023	0	0.5
Schistosoma mansoni	hypothetical protein	0.0042	0.0079	0.0079
Loa Loa (eye worm)	TKL/MLK/LZK protein kinase	0.1442	0.6027	0.6027
Echinococcus multilocularis	geminin	0.0197	0.074	0.1227
Schistosoma mansoni	hypothetical protein	0.0197	0.074	0.074
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.0214	0.0214
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.0214	0.0214
Toxoplasma gondii	Tyrosine kinase-like (TKL) protein	0.0023	0	0.5
Trypanosoma brucei	protein kinase, putative	0.0023	0	0.5
Schistosoma mansoni	hypothetical protein	0.0197	0.074	0.074
Plasmodium vivax	unspecified product	0.0125	0.0433	0.9195
Toxoplasma gondii	Tyrosine kinase-like (TKL) protein	0.0023	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0023	0.0000000071377	0.0000000071377
Giardia lamblia	Kinase, NEK	0.0023	0.0000000071377	1
Loa Loa (eye worm)	hypothetical protein	0.1442	0.6027	0.6027
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0023	0	0.5
Echinococcus multilocularis	tar DNA binding protein	0.0074	0.0214	0.0356
Brugia malayi	RNA binding protein	0.0074	0.0214	0.0214
Schistosoma mansoni	protein kinase	0.0023	0.0000000071377	0.0000000071377
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0058	0.0148	0.0148
Brugia malayi	integrin-linked kinase	0.0023	0.0000000071377	0.0000000071377
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0023	0	0.5
Brugia malayi	Protein kinase domain containing protein	0.0023	0.0000000071377	0.0000000071377
Echinococcus multilocularis	integrin linked protein kinase	0.0023	0.0000000071377	0.000000011843
Plasmodium vivax	vivapain-1	0.0134	0.0471	1
Trypanosoma brucei	AGC/RSK family serine/threonine kinase, putative	0.0023	0	0.5
Entamoeba histolytica	hypothetical protein	0.0042	0.0079	1
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.1442	0.6027	1
Entamoeba histolytica	hypothetical protein	0.0042	0.0079	1
Echinococcus granulosus	muscleblind protein	0.0174	0.064	0.1062
Loa Loa (eye worm)	TKL/MLK/HH498 protein kinase	0.0023	0.0000000071377	0.0000000071377
Brugia malayi	glutaminase DH11.1	0.2377	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.0214	0.0214
Loa Loa (eye worm)	RNA binding protein	0.0074	0.0214	0.0214
Brugia malayi	latrophilin 2 splice variant baaae	0.004	0.0069	0.0069
Entamoeba histolytica	ankyrin repeat protein	0.0023	0.0000000071377	0.00000090533
Trypanosoma brucei	STE/STE11 serine/threonine-protein kinase, putative	0.0023	0	0.5
Brugia malayi	RNA recognition motif domain containing protein	0.0074	0.0214	0.0214
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0058	0.0148	0.0148
Echinococcus multilocularis	muscleblind protein	0.0174	0.064	0.1062
Toxoplasma gondii	protein kinase	0.0023	0	0.5
Echinococcus multilocularis	muscleblind protein 1	0.0174	0.064	0.1062
Schistosoma mansoni	serine/threonine protein kinase	0.1465	0.6126	0.6126
Toxoplasma gondii	STE kinase	0.0023	0	0.5
Trypanosoma brucei	Pseudokinase, putative	0.0023	0	0.5
Echinococcus granulosus	geminin	0.0197	0.074	0.1227
Loa Loa (eye worm)	TKL/MLK/ILK protein kinase	0.0023	0.0000000071377	0.0000000071377
Trypanosoma brucei	Flagellum attachment zone protein 20	0.0023	0	0.5
Trypanosoma cruzi	protein kinase, putative	0.0023	0	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0058	0.0148	0.0148
Schistosoma mansoni	tyrosine kinase	0.0023	0.0000000071377	0.0000000071377

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 5.481	Inhibition of Plasmodium falciparum W2 cysteine protease	ChEMBL.	No reference
IC50 (binding)	= 3.3 uM	Inhibition of Plasmodium falciparum W2 cysteine protease	ChEMBL.	No reference
IC50 (binding)	= 214 uM	Inhibition of Mycobacterium tuberculosis PTP-A using p-nitrophenyl phosphate as substrate measured for 10 mins by spectrofluorimetry	ChEMBL.	22136336
Inhibition (binding)	= 24 %	Inhibition of Mycobacterium tuberculosis PTP-B using p-nitrophenyl phosphate as substrate at 25 uM measured for 10 mins by spectrofluorimetry	ChEMBL.	22136336
Inhibition (binding)	= 40 %	Inhibition of Mycobacterium tuberculosis PTP-A using p-nitrophenyl phosphate as substrate at 25 uM measured for 10 mins by spectrofluorimetry	ChEMBL.	22136336

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: CHEMBL1946993

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 1601251