TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 624.597 | Formula: C34H39Cl2N3O4
H donors: 2 H acceptors: 3 LogP: 9.03 Rotable bonds: 15
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccc2c(c1)c(=O)cc(o2)C(=O)NCCCCCCCCCCNc1c2CCCCc2nc2c1c(Cl)cc(c2)Cl
InChi: 1S/C34H39Cl2N3O4/c1-42-23-14-15-30-25(20-23)29(40)21-31(43-30)34(41)38-17-11-7-5-3-2-4-6-10-16-37-33-24-12-8-9-13-27(24)39-28-19-22(35)18-26(36)32(28)33/h14-15,18-21H,2-13,16-17H2,1H3,(H,37,39)(H,38,41)
InChiKey: JCCMPIZQHXQKSX-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
Loa Loa (eye worm)	hypothetical protein	0.0164	0.0194	0.0194
Echinococcus granulosus	Pyruvate dehydrogenase lipoamide kinase	0.1086	0.4417	0.4307
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0416	0.1347	0.1347
Trichomonas vaginalis	CMGC family protein kinase	0.2306	1	1
Trichomonas vaginalis	CMGC family protein kinase	0.2306	1	1
Plasmodium falciparum	casein kinase 2, alpha subunit	0.2306	1	1
Brugia malayi	kinase, mitochondrial precursor	0.1086	0.4417	0.4417
Echinococcus multilocularis	casein kinase ii subunit beta	0.0416	0.1347	0.1176
Echinococcus granulosus	casein kinase ii subunit beta	0.0416	0.1347	0.1176
Leishmania major	casein kinase II, putative	0.2306	1	1
Trichomonas vaginalis	CMGC family protein kinase	0.2306	1	1
Trypanosoma cruzi	casein kinase II, putative	0.2306	1	1
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0416	0.1347	0.1347
Toxoplasma gondii	ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein	0.044	0.1459	0.0314
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0416	0.1347	0.1347
Brugia malayi	Carboxylesterase family protein	0.0164	0.0194	0.0194
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0416	0.1347	0.1347
Brugia malayi	Csnk2b protein	0.0416	0.1347	0.1347
Loa Loa (eye worm)	hypothetical protein	0.0164	0.0194	0.0194
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0416	0.1347	0.1347
Schistosoma mansoni	pyruvate dehydrogenase	0.1026	0.414	0.4025
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0416	0.1347	0.1347
Onchocerca volvulus	Casein kinase II subunit beta homolog	0.0416	0.1347	0.5
Trypanosoma cruzi	Casein kinase II subunit beta, putative	0.0416	0.1347	0.0186
Schistosoma mansoni	pyruvate dehydrogenase	0.1026	0.414	0.4025
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0416	0.1347	0.1347
Loa Loa (eye worm)	carboxylesterase	0.0164	0.0194	0.0194
Onchocerca volvulus	Casein kinase II subunit beta homolog	0.0416	0.1347	0.5
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0416	0.1347	0.1347
Trichomonas vaginalis	CMGC family protein kinase	0.2306	1	1
Echinococcus multilocularis	Pyruvate dehydrogenase (lipoamide) kinase	0.1086	0.4417	0.4307
Trypanosoma brucei	Casein kinase II subunit beta, putative	0.0416	0.1347	0.0186
Entamoeba histolytica	casein kinase II regulatory subunit family protein	0.0416	0.1347	0.1347
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0416	0.1347	0.1347
Entamoeba histolytica	protein kinase domain containing protein	0.2306	1	1
Toxoplasma gondii	casein kinase ii regulatory subunit protein	0.0416	0.1347	0.0186
Toxoplasma gondii	CMGC kinase, CK2 family	0.2306	1	1
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0416	0.1347	0.1347
Trypanosoma brucei	developmentally regulated phosphoprotein	0.1086	0.4417	0.3668
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0416	0.1347	0.1347
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0416	0.1347	0.1347
Trypanosoma cruzi	Casein kinase II subunit beta, putative	0.0416	0.1347	0.0186
Giardia lamblia	Casein kinase II beta chain	0.0416	0.1347	0.1347
Trichomonas vaginalis	CMGC family protein kinase	0.2306	1	1
Leishmania major	developmentally regulated phosphoprotein-like protein	0.1086	0.4417	0.3668
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0416	0.1347	0.1347
Trypanosoma brucei	Casein kinase II	0.2306	1	1
Schistosoma mansoni	protein kinase	0.2306	1	1
Trichomonas vaginalis	CMGC family protein kinase	0.2306	1	1
Trichomonas vaginalis	CMGC family protein kinase	0.2306	1	1
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0416	0.1347	0.1347
Schistosoma mansoni	pyruvate dehydrogenase	0.1086	0.4417	0.4307
Echinococcus multilocularis	casein kinase ii subunit alpha	0.2306	1	1
Giardia lamblia	Kinase, CMGC CK2	0.2306	1	1
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0416	0.1347	0.1347
Loa Loa (eye worm)	hypothetical protein	0.1086	0.4417	0.4417
Echinococcus multilocularis	Pyruvate dehydrogenase (lipoamide) kinase	0.1086	0.4417	0.4307
Loa Loa (eye worm)	acetylcholinesterase 1	0.0164	0.0194	0.0194
Entamoeba histolytica	casein kinase II regulatory subunit family protein	0.0416	0.1347	0.1347
Toxoplasma gondii	ck2 beta subunit	0.0416	0.1347	0.0186
Trypanosoma cruzi	developmentally regulated phosphoprotein, putative	0.1086	0.4417	0.3668
Loa Loa (eye worm)	Csnk2b protein	0.0416	0.1347	0.1347
Entamoeba histolytica	casein kinase, putative	0.2306	1	1
Plasmodium vivax	unspecified product	0.2306	1	1
Echinococcus granulosus	casein kinase ii subunit alpha	0.2306	1	1
Entamoeba histolytica	casein kinase II regulatory subunit family protein	0.0416	0.1347	0.1347
Plasmodium vivax	casein kinase 2, alpha subunit, putative	0.2306	1	1
Loa Loa (eye worm)	CMGC/CK2 protein kinase	0.2306	1	1
Schistosoma mansoni	casein kinase II beta subunit	0.0416	0.1347	0.1176
Leishmania major	protein kinase ck2 regulatory subunit, putative	0.0416	0.1347	0.0186
Brugia malayi	Carboxylesterase family protein	0.0164	0.0194	0.0194

Activities

No activities found for this compound.

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: CHEMBL2021715

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1625660