TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 602.032 | Formula: C29H32ClN3O9
H donors: 3 H acceptors: 3 LogP: 3.39 Rotable bonds: 14
Rule of 5 violations (Lipinski): 2
SMILES: COCCOCCOc1c(OC)cc2c(c1OC)[nH]c(c2)C(=O)N1C[C@H](c2c1cc(O)c1c2cc([nH]1)C(=O)OC)CCl
InChi: 1S/C29H32ClN3O9/c1-37-5-6-41-7-8-42-26-22(38-2)10-15-9-18(31-24(15)27(26)39-3)28(35)33-14-16(13-30)23-17-11-19(29(36)40-4)32-25(17)21(34)12-20(23)33/h9-12,16,31-32,34H,5-8,13-14H2,1-4H3/t16-/m1/s1
InChiKey: ZMOIYHFXIRFCQQ-MRXNPFEDSA-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
Loa Loa (eye worm)	hypothetical protein	2.181	1	1
Echinococcus multilocularis	peroxidasin	0.0249	0.0099	0.0099
Onchocerca volvulus	Dual oxidase homolog	0.0249	0.0099	0.997
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0157	0.0056	0.0056
Echinococcus granulosus	p2X purinoceptor 4	0.0493	0.021	0.021
Leishmania major	alpha glucosidase II subunit, putative	0.0035	0.0000065822	0.0095
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0157	0.0056	0.0056
Schistosoma mansoni	alpha-glucosidase	0.0135	0.0046	0.0046
Loa Loa (eye worm)	hypothetical protein	0.0249	0.0099	0.0099
Echinococcus multilocularis	mitogen activated protein kinase	0.005	0.0007	0.0007
Brugia malayi	Animal haem peroxidase family protein	0.0249	0.0099	0.0099
Loa Loa (eye worm)	hypothetical protein	0.0249	0.0099	0.0099
Loa Loa (eye worm)	animal heme peroxidase	0.0249	0.0099	0.0099
Echinococcus multilocularis	leucine rich repeat serine:threonine protein	0.0069	0.0015	0.0015
Onchocerca volvulus	Peroxidase homolog	0.0249	0.0099	0.997
Loa Loa (eye worm)	TKL/LRRK protein kinase	0.0069	0.0015	0.0015
Mycobacterium leprae	conserved hypothetical protein	0.0035	0	0.5
Echinococcus multilocularis	p2X purinoceptor 4	0.0493	0.021	0.021
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0783	0.0344	0.0344
Trypanosoma brucei	protein kinase, putative	0.005	0.0007	1
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.005	0.0007	1
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0035	0	0.5
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0035	0.0000065822	0.0000065822
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.005	0.0007	1
Onchocerca volvulus		0.0249	0.0099	0.997
Echinococcus granulosus	peroxidasin	0.0249	0.0099	0.0099
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.005	0.0007	0.0007
Loa Loa (eye worm)	hypothetical protein	0.0249	0.0099	0.0099
Trichomonas vaginalis	alpha-glucosidase, putative	0.0035	0.0000065822	0.0095
Loa Loa (eye worm)	animal heme peroxidase	0.0249	0.0099	0.0099
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0157	0.0056	0.0056
Loa Loa (eye worm)	animal heme peroxidase	0.0249	0.0099	0.0099
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0000065822	0.0095
Trypanosoma brucei	glucosidase, putative	0.0035	0.0000065822	0.0095
Brugia malayi	Protein kinase domain containing protein	0.0069	0.0015	0.0015
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0157	0.0056	0.0056
Mycobacterium ulcerans	hypothetical protein	0.0035	0	0.5
Schistosoma mansoni	alpha-glucosidase	0.0135	0.0046	0.0046
Loa Loa (eye worm)	blistered cuticle protein 3	0.0249	0.0099	0.0099
Brugia malayi	hypothetical protein	0.0249	0.0099	0.0099
Schistosoma mansoni	P2X receptor subunit	0.0493	0.021	0.021
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.005	0.0007	1
Onchocerca volvulus	Peroxidase homolog	0.0249	0.0099	0.997
Brugia malayi	Animal haem peroxidase family protein	0.0249	0.0099	0.0099
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.0007	1
Schistosoma mansoni	serine/threonine protein kinase	0.005	0.0007	0.0007
Echinococcus multilocularis	p2X purinoceptor 4	0.0493	0.021	0.021
Echinococcus granulosus	p2X purinoceptor 4	0.0493	0.021	0.021
Plasmodium vivax	hypothetical protein, conserved	0.0035	0	0.5
Schistosoma mansoni	peroxidasin	0.0249	0.0099	0.0099
Echinococcus granulosus	mitogen activated protein kinase 3	0.005	0.0007	0.0007
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0000065822	0.0095
Onchocerca volvulus		0.0249	0.0099	0.997
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0035	0.0000065822	0.0000065822
Loa Loa (eye worm)	hypothetical protein	0.0249	0.0099	0.0099
Brugia malayi	Peroxidasin	0.0249	0.0099	0.0099
Mycobacterium leprae	Probable lipase LipE	0.0035	0	0.5
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0035	0.0000065822	0.0000065822
Echinococcus granulosus	p2X purinoceptor 4	0.0493	0.021	0.021
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.005	0.0007	1
Brugia malayi	Blistered cuticle protein 3	0.0249	0.0099	0.0099
Onchocerca volvulus	Chorion peroxidase homolog	0.0249	0.0099	0.997
Loa Loa (eye worm)	hypothetical protein	0.0249	0.0099	0.0099
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.005	0.0007	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0035	0.0000065822	0.0095
Echinococcus granulosus	mitogen activated protein kinase	0.005	0.0007	0.0007
Schistosoma mansoni	microtubule-associated protein tau	0.0667	0.029	0.029
Mycobacterium ulcerans	beta-lactamase	0.0035	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0249	0.0099	0.0099
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0035	0.0000065822	0.0095
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.005	0.0007	1
Echinococcus granulosus	neutral alpha glucosidase AB	0.0035	0.0000065822	0.0000065822
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0035	0.0000065822	0.0095
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.0007	1
Echinococcus multilocularis	alpha 1,6 mannosyl glycoprotein	2.181	1	1
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.005	0.0007	1
Loa Loa (eye worm)	hypothetical protein	0.0249	0.0099	0.0099
Loa Loa (eye worm)	animal heme peroxidase	0.0249	0.0099	0.0099
Echinococcus granulosus	microtubule associated protein 2	0.0667	0.029	0.029
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.005	0.0007	1
Schistosoma mansoni	beta-12-n-acetylglucosaminyltransferase II	2.181	1	1
Loa Loa (eye worm)	hypothetical protein	0.0249	0.0099	0.0099
Schistosoma mansoni	peroxidasin	0.0249	0.0099	0.0099
Loa Loa (eye worm)	hypothetical protein	0.0249	0.0099	0.0099
Schistosoma mansoni	P2X receptor subunit	0.0493	0.021	0.021
Schistosoma mansoni	P2X receptor subunit	0.0493	0.021	0.021
Brugia malayi	Animal haem peroxidase family protein	0.0249	0.0099	0.0099
Echinococcus multilocularis	mitogen activated protein kinase 3	0.005	0.0007	0.0007
Echinococcus granulosus	alpha 16 mannosyl glycoprotein	2.181	1	1
Brugia malayi	MAP kinase sur-1	0.005	0.0007	0.0007
Giardia lamblia	Kinase, CMGC MAPK	0.005	0.0007	0.5
Loa Loa (eye worm)	hypothetical protein	0.0249	0.0099	0.0099
Echinococcus granulosus	leucine rich repeat serine:threonine protein	0.0069	0.0016	0.0016
Echinococcus granulosus	lysosomal alpha glucosidase	0.0157	0.0056	0.0056
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.0007	1
Brugia malayi	Animal haem peroxidase family protein	0.0249	0.0099	0.0099
Loa Loa (eye worm)	hypothetical protein	0.0249	0.0099	0.0099
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0035	0.0000065822	0.0095
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0035	0.0000065822	0.5
Trichomonas vaginalis	alpha-glucosidase, putative	0.0035	0.0000065822	0.0095
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.0007	1
Mycobacterium ulcerans	lipase LipD	0.0035	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0249	0.0099	0.0099
Echinococcus multilocularis	microtubule associated protein 2	0.0667	0.029	0.029
Onchocerca volvulus	Peroxidasin homolog	0.0249	0.0099	0.997
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0035	0.0000065822	0.0095
Schistosoma mansoni	P2X receptor subunit	0.0493	0.021	0.021
Loa Loa (eye worm)	hypothetical protein	0.0249	0.0099	0.0099
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0035	0.0000065822	0.5
Schistosoma mansoni	alpha glucosidase	0.0035	0.0000065822	0.0000065822
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0035	0.0000065822	0.0095
Onchocerca volvulus		0.0249	0.0099	0.997
Onchocerca volvulus		0.0091	0.0026	0.2614
Echinococcus multilocularis	p2X purinoceptor 4	0.0493	0.021	0.021
Trichomonas vaginalis	alpha-glucosidase, putative	0.0035	0.0000065822	0.0095
Mycobacterium ulcerans	esterase/lipase LipP	0.0035	0	0.5
Onchocerca volvulus	Peroxidasin homolog	0.025	0.0099	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0035	0.0000065822	0.0095
Loa Loa (eye worm)	hypothetical protein	0.0249	0.0099	0.0099
Brugia malayi	Animal haem peroxidase family protein	0.0249	0.0099	0.0099
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0222	0.0086	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 35 pM	Cytotoxicity against mouse L1210 cells after 72 hrs by phosphatase assay	ChEMBL.	23944748

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Mus musculus	ChEMBL23	23944748

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: CHEMBL2419105

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 1769035