TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 426.373 | Formula: C22H18O9
H donors: 0 H acceptors: 5 LogP: 2.46 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(OC(=O)C)c2c(c1OC(=O)C)C(=O)c1c(C2=O)cc(c(c1)C)OC(=O)C
InChi: 1S/C22H18O9/c1-9-6-13-14(7-15(9)29-10(2)23)20(26)18-16(30-11(3)24)8-17(28-5)22(31-12(4)25)19(18)21(13)27/h6-8H,1-5H3
InChiKey: FIRLXOHUQQAKCA-UHFFFAOYSA-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
Toxoplasma gondii	GTP-binding nuclear protein ran/tc4	0.0021	0.0033	0.0603
Schistosoma mansoni	hypothetical protein	0.0033	0.048	0.048
Echinococcus multilocularis	n acetylated alpha linked acidic dipeptidase 2	0.0157	0.4889	0.4889
Brugia malayi	beta-lactamase family protein	0.0035	0.0547	0.2549
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0035	0.0547	0.075
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0547	0.0547
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0023	0.0108	0.1975
Onchocerca volvulus		0.0035	0.0547	0.5
Echinococcus granulosus	p2X purinoceptor 4	0.0151	0.4658	0.4658
Trypanosoma brucei	hypothetical protein, conserved	0.0035	0.0547	1
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0035	0.0547	0.075
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0547	1
Echinococcus granulosus	p2X purinoceptor 4	0.0151	0.4658	0.4658
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.1029	0.1029
Leishmania major	GTP-binding protein, putative	0.0021	0.0033	0.0603
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0035	0.0547	1
Schistosoma mansoni	NAALADASE L peptidase (M28 family)	0.0103	0.296	0.296
Loa Loa (eye worm)	GTP-binding nuclear protein RAN/TC4	0.0021	0.0033	0.0033
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0547	0.2549
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0547	0.0547
Brugia malayi	beta-lactamase family protein	0.0035	0.0547	0.2549
Echinococcus multilocularis	importin subunit beta 1	0.0028	0.0298	0.0298
Mycobacterium tuberculosis	Probable lipase LipD	0.0035	0.0547	0.075
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.1029	0.4792
Leishmania major	hypothetical protein, conserved	0.0035	0.0547	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0038	0.0644	0.0644
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.1029	0.4792
Mycobacterium ulcerans	esterase/lipase LipP	0.0035	0.0547	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0547	0.0547
Trichomonas vaginalis	ran, putative	0.0021	0.0033	0.0603
Mycobacterium ulcerans	lipase LipD	0.0035	0.0547	1
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0301	1	1
Brugia malayi	GTP-binding nuclear protein RAN/TC4	0.0021	0.0033	0.0154
Entamoeba histolytica	hypothetical protein	0.0038	0.0644	1
Loa Loa (eye worm)	hypothetical protein	0.0033	0.048	0.048
Echinococcus granulosus	GTP binding nuclear protein Ran	0.0021	0.0033	0.0033
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.0021	0.0033	0.0603
Entamoeba histolytica	hypothetical protein	0.0023	0.0108	0.1679
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.0547	0.0547
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0547	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0547	1
Onchocerca volvulus		0.0035	0.0547	0.5
Leishmania major	importin beta-1 subunit, putative	0.0023	0.0108	0.1975
Schistosoma mansoni	P2X receptor subunit	0.0151	0.4658	0.4658
Entamoeba histolytica	hypothetical protein	0.0038	0.0644	1
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0023	0.0108	0.1975
Schistosoma mansoni	transcription factor LCR-F1	0.0038	0.0644	0.0644
Mycobacterium tuberculosis	Probable lipase LipE	0.0035	0.0547	0.075
Toxoplasma gondii	ABC1 family protein	0.0035	0.0547	1
Plasmodium vivax	GTP-binding nuclear protein RAN/TC4, putative	0.0021	0.0033	0.0603
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0547	0.0547
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0547	0.0547
Trypanosoma brucei	GTP-binding nuclear protein rtb2, putative	0.0021	0.0033	0.0603
Mycobacterium leprae	Probable lipase LipE	0.0035	0.0547	0.5
Trypanosoma brucei	importin beta-1 subunit, putative	0.0028	0.0298	0.5442
Echinococcus multilocularis	p2X purinoceptor 4	0.0151	0.4658	0.4658
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0298	0.0298
Brugia malayi	beta-lactamase	0.0035	0.0547	0.2549
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.002	0	0.5
Echinococcus multilocularis	p2X purinoceptor 4	0.0151	0.4658	0.4658
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0547	0.0547
Echinococcus multilocularis	snurportin 1	0.0301	1	1
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0547	0.075
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0225	0.7295	1
Echinococcus granulosus	p2X purinoceptor 4	0.0151	0.4658	0.4658
Giardia lamblia	GTP-binding nuclear protein RAN/TC4	0.0021	0.0033	1
Schistosoma mansoni	hypothetical protein	0.0038	0.0644	0.0644
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.0021	0.0033	0.0603
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0547	0.0547
Schistosoma mansoni	P2X receptor subunit	0.0151	0.4658	0.4658
Plasmodium falciparum	GTP-binding nuclear protein RAN/TC4	0.0021	0.0033	0.1107
Echinococcus multilocularis	p2X purinoceptor 4	0.0151	0.4658	0.4658
Echinococcus multilocularis	GTP binding nuclear protein Ran	0.0021	0.0033	0.0033
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0547	0.075
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.0547	1
Mycobacterium tuberculosis	Probable hydrolase	0.0035	0.0547	0.075
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0547	1
Schistosoma mansoni	importin beta-1	0.0028	0.0298	0.0298
Loa Loa (eye worm)	hypothetical protein	0.0161	0.5025	0.5025
Toxoplasma gondii	HEAT repeat-containing protein	0.0028	0.0298	0.5442
Schistosoma mansoni	hypothetical protein	0.0301	1	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.1029	0.1029
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0547	0.0547
Echinococcus granulosus	importin subunit beta 1	0.0028	0.0298	0.0298
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0547	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.0547	0.0547
Entamoeba histolytica	Ran family GTPase	0.0021	0.0033	0.0512
Mycobacterium leprae	conserved hypothetical protein	0.0035	0.0547	0.5
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.0547	0.0547
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0038	0.0644	0.0644
Plasmodium falciparum	importin beta, putative	0.0028	0.0298	1
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0035	0.0547	0.075
Mycobacterium ulcerans	hypothetical protein	0.0035	0.0547	1
Onchocerca volvulus		0.0035	0.0547	0.5
Brugia malayi	Importin beta-1 subunit	0.0028	0.0298	0.1387
Brugia malayi	RNA, U transporter 1	0.008	0.2147	1
Mycobacterium tuberculosis	Probable esterase LipL	0.0035	0.0547	0.075
Schistosoma mansoni	ran	0.0021	0.0033	0.0033
Loa Loa (eye worm)	hypothetical protein	0.0107	0.3097	0.3097
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0547	0.075
Plasmodium vivax	importin-beta 2, putative	0.0028	0.0298	0.5442
Schistosoma mansoni	P2X receptor subunit	0.0151	0.4658	0.4658
Entamoeba histolytica	hypothetical protein	0.0038	0.0644	1
Trypanosoma brucei	importin beta-1 subunit, putative	0.0028	0.0298	0.5442
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0547	1
Trichomonas vaginalis	esterase, putative	0.0035	0.0547	1
Loa Loa (eye worm)	hypothetical protein	0.0147	0.4516	0.4516
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0023	0.0108	0.1975
Brugia malayi	hypothetical protein	0.0038	0.0644	0.2999
Trichomonas vaginalis	importin beta-1, putative	0.0023	0.0108	0.1975
Schistosoma mansoni	P2X receptor subunit	0.0151	0.4658	0.4658
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0547	0.0547
Treponema pallidum	exodeoxyribonuclease (exoA)	0.002	0	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0547	1
Mycobacterium ulcerans	beta-lactamase	0.0035	0.0547	1
Entamoeba histolytica	hypothetical protein	0.0038	0.0644	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.048	0.2236
Schistosoma mansoni	ran	0.0021	0.0033	0.0033

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	> 50 uM	Cytotoxicity against human A549 cells by MTT assay	ChEMBL.	22545792
MIC (functional)	> 140 uM	Antibacterial activity against Escherichia coli ATCC 25922 after 24 hrs by serial dilution technique	ChEMBL.	22545792

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: CHEMBL2047326

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 1658151