TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 357.185 | Formula: C16H14Cl2O5
H donors: 0 H acceptors: 2 LogP: 3.06 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(OC)c(c2c1C(=O)[C@]1(O2)[C@H](C)CC(=O)C=C1Cl)Cl
InChi: 1S/C16H14Cl2O5/c1-7-4-8(19)5-11(17)16(7)15(20)12-9(21-2)6-10(22-3)13(18)14(12)23-16/h5-7H,4H2,1-3H3/t7-,16+/m1/s1
InChiKey: ZARJFOZMHNKHAD-QZTNRIJFSA-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
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0403	0.7746	0.7746
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0064	0.0291	0.0037
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0127	0.1685	0.1435
Loa Loa (eye worm)	hypothetical protein	0.0103	0.1148	0.1148
Toxoplasma gondii	FATC domain-containing protein	0.0098	0.1031	0.1439
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0071	0.0442	0.0071
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.0171	0.2648	0.2648
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0064	0.0291	0.0291
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0127	0.1685	0.1467
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0376	0.7166	1
Loa Loa (eye worm)	hypothetical protein	0.0094	0.0947	0.0947
Trichomonas vaginalis	conserved hypothetical protein	0.0073	0.0494	0.0245
Echinococcus granulosus	serine protein kinase ATM	0.0098	0.1031	0.0684
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0273	0.4903	0.4769
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0068	0.0373	0.0373
Schistosoma mansoni	hypothetical protein	0.0073	0.0494	0.0209
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.0373	0.0084
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0098	0.1031	0.0796
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0171	0.2648	0.2456
Trichomonas vaginalis	PIKK family atypical protein kinase	0.03	0.5483	0.5364
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0092	0.0909	0.0636
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0402	0.7737	0.7678
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0171	0.2648	0.2648
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0098	0.1031	0.0762
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0138	0.1907	0.1695
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0098	0.1031	0.0796
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0127	0.1685	0.1467
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0376	0.7166	0.7091
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0376	0.7166	0.7091
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.0373	0.0084
Brugia malayi	RNA binding protein	0.0068	0.0373	0.0373
Schistosoma mansoni	hypothetical protein	0.0103	0.1148	0.0882
Brugia malayi	FAT domain containing protein	0.0073	0.0494	0.0494
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0098	0.1031	0.1031
Trichomonas vaginalis	conserved hypothetical protein	0.0109	0.127	0.1041
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0402	0.7737	0.7678
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0098	0.1031	0.1031
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.0211	0.3529	0.3278
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0211	0.3533	0.3533
Trichomonas vaginalis	PIKK family atypical protein kinase	0.034	0.6358	0.6263
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0098	0.1031	0.0762
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0274	0.4912	0.4778
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0098	0.1031	0.1031
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0274	0.4912	0.4778
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0064	0.0291	0.0037
Loa Loa (eye worm)	phosphatidylinositol 3	0.0171	0.2648	0.2648
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0376	0.7166	0.7091
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0255	0.0255
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0273	0.4903	0.4769
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0171	0.2648	0.2648
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.024	0.417	0.417
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0211	0.3529	0.3335
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0109	0.127	0.1772
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0376	0.7166	0.7091
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0329	0.612	0.6018
Brugia malayi	hypothetical protein	0.0071	0.0442	0.0442
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0094	0.0947	0.0596
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0098	0.1031	0.0684
Echinococcus granulosus	PIK kinase FAT and Armadillo domain containing protein	0.0073	0.0494	0.0126
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0376	0.7166	0.7091
Loa Loa (eye worm)	TAR-binding protein	0.0068	0.0373	0.0373
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.0373	0.0084
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0098	0.1029	0.0794
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0127	0.1685	0.1467
Loa Loa (eye worm)	phosphatidylinositol 3	0.0192	0.3101	0.3101
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0151	0.2199	0.2199
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0171	0.2648	0.2648
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0108	0.1257	0.0995
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0431	0.8383	0.834
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.0373	0.0084
Schistosoma mansoni	transcription factor LCR-F1	0.0071	0.0442	0.0155
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0171	0.2648	0.2456
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0098	0.1031	0.0762
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0171	0.2648	0.2648
Loa Loa (eye worm)	RNA binding protein	0.0068	0.0373	0.0373
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0098	0.1029	0.0794
Loa Loa (eye worm)	hypothetical protein	0.0151	0.2199	0.2199
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0274	0.4912	0.4778
Loa Loa (eye worm)	hypothetical protein	0.0098	0.1031	0.1031
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0403	0.7746	0.7746
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0127	0.1685	0.1685
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0273	0.4903	0.4769
Entamoeba histolytica	hypothetical protein	0.0071	0.0442	0.0155
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0376	0.7166	0.7091
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0171	0.2648	0.2456
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0494	0.0494
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0098	0.1031	0.1031
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0303	0.5548	0.5432
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0098	0.1031	0.1031
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.0373	0.0084
Echinococcus multilocularis	PIK kinase, FAT and Armadillo domain containing protein	0.0073	0.0494	0.0126
Entamoeba histolytica	protein kinase rad3, putative	0.0098	0.1031	0.0762
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0071	0.0442	0.0071
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0303	0.5548	0.5432
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0094	0.0947	0.0947
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0171	0.2648	0.2428
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0098	0.1031	0.0684
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0078	0.0601	0.0525
Entamoeba histolytica	hypothetical protein	0.0071	0.0442	0.0155
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0171	0.2648	0.2648
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0171	0.2648	0.2364
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0064	0.0291	0.0291
Entamoeba histolytica	hypothetical protein	0.0071	0.0442	0.0155
Schistosoma mansoni	hypothetical protein	0.0071	0.0442	0.0155
Trichomonas vaginalis	PIKK family atypical protein kinase	0.03	0.5483	0.5364
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0171	0.2648	0.2648
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0376	0.7166	0.7091
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0151	0.2199	0.2199
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0063	0.0255	0.0255
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0402	0.7737	0.7678
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0064	0.0291	0.0291
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0171	0.2648	0.2364
Entamoeba histolytica	hypothetical protein	0.0098	0.1031	0.0762
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0303	0.5548	0.5432
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0098	0.1031	0.0796
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0127	0.1685	0.1685
Brugia malayi	TAR-binding protein	0.0068	0.0373	0.0373
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0402	0.7737	0.7678
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0084	0.0721	0.0721
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0274	0.4912	0.4778
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0171	0.2648	0.2456
Brugia malayi	latrophilin 2 splice variant baaae	0.0103	0.1148	0.1148
Echinococcus multilocularis	serine protein kinase ATM	0.0098	0.1031	0.0684
Entamoeba histolytica	hypothetical protein	0.0071	0.0442	0.0155
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0127	0.1685	0.1685
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0094	0.0947	0.0596
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0075	0.0519	0.0235
Entamoeba histolytica	hypothetical protein	0.0108	0.1257	0.0995
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0211	0.3529	0.3278
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0171	0.2648	0.2456
Loa Loa (eye worm)	hypothetical protein	0.0109	0.127	0.127
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0064	0.0291	0.0037
Trypanosoma cruzi	target of rapamycin kinase 3	0.0403	0.7746	0.7746
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0402	0.7737	0.7678
Loa Loa (eye worm)	hypothetical protein	0.0102	0.1131	0.1131
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0151	0.2199	0.2199
Brugia malayi	RNA recognition motif domain containing protein	0.0068	0.0373	0.0373

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 3.2 uM	Cytotoxicity against human MDA-MB-231 cells assessed as cell viability after 48 hrs by MTT assay	ChEMBL.	22191585

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	22191585

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: CHEMBL1956510

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 1617536