TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 681.779 | Formula: C34H47N7O8
H donors: 4 H acceptors: 4 LogP: 0.71 Rotable bonds: 6
Rule of 5 violations (Lipinski): 2
SMILES: CO[C@H]1C[C@H](C)CC2=C3N=C(N=C3C=C(C2=O)NC(=O)/C(=C/C=C\[C@@H]([C@H](/C(=C/[C@@H]([C@H]1O)C)/C)OC(=O)N)OC)/C)/N=C(/N1CCOCC1)\N
InChi: 1S/C34H47N7O8/c1-18-14-22-27-23(38-34(39-27)40-32(35)41-10-12-48-13-11-41)17-24(29(22)43)37-31(44)19(2)8-7-9-25(46-5)30(49-33(36)45)21(4)16-20(3)28(42)26(15-18)47-6/h7-9,16-18,20,25-26,28,30,42H,10-15H2,1-6H3,(H2,36,45)(H,37,44)(H2,35,39,40)/b9-7-,19-8+,21-16+/t18-,20+,25+,26+,28-,30+/m1/s1
InChiKey: JZXCMHZLWZGDJD-GTZYIQDLSA-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
Echinococcus multilocularis	serine threonine protein kinase	0.0358	0.7365	0.7365
Schistosoma mansoni	serine/threonine protein kinase	0.035	0.7119	0.7119
Trichomonas vaginalis	AGC family protein kinase	0.011	0.0123	1
Entamoeba histolytica	protein kinase, putative	0.011	0.0123	0.1001
Loa Loa (eye worm)	hypothetical protein	0.0388	0.8248	1
Trichomonas vaginalis	AGC family protein kinase	0.011	0.0123	1
Schistosoma mansoni	protein kinase C mu	0.0217	0.3251	0.3251
Trichomonas vaginalis	AGC family protein kinase	0.011	0.0123	1
Brugia malayi	Protein kinase c protein 2	0.0345	0.6978	0.9803
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0448	1	1
Loa Loa (eye worm)	hypothetical protein	0.0282	0.5146	0.6239
Echinococcus granulosus	protein kinase C gamma type	0.0358	0.7365	0.7365
Echinococcus granulosus	RNA directed DNA polymerase	0.024	0.3903	0.3903
Trypanosoma brucei	rac serine-threonine kinase, putative	0.011	0.0123	0.5
Brugia malayi	protein kinase C II.	0.035	0.7119	1
Loa Loa (eye worm)	hypothetical protein	0.024	0.3903	0.4732
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0247	0.4124	0.4124
Loa Loa (eye worm)	AGC/AKT protein kinase	0.011	0.0123	0.0149
Brugia malayi	Protein kinase domain containing protein	0.011	0.0123	0.0172
Echinococcus multilocularis	RNA directed DNA polymerase	0.024	0.3903	0.3903
Loa Loa (eye worm)	CAMK/PKD protein kinase	0.0217	0.3251	0.3942
Loa Loa (eye worm)	hypothetical protein	0.033	0.6538	0.7927
Echinococcus granulosus	protein kinase c iota type	0.0335	0.6686	0.6686
Trichomonas vaginalis	AGC family protein kinase	0.011	0.0123	1
Trichomonas vaginalis	AGC family protein kinase	0.011	0.0123	1
Echinococcus multilocularis	protein kinase c epsilon type	0.035	0.7119	0.7119
Loa Loa (eye worm)	hypothetical protein	0.0219	0.3294	0.3993
Entamoeba histolytica	protein kinase, putative	0.011	0.0123	0.1001
Brugia malayi	protein kinase C3,putative	0.0231	0.3664	0.5147
Trichomonas vaginalis	AGC family protein kinase	0.011	0.0123	1
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.024	0.3903	0.3903
Loa Loa (eye worm)	AGC/PKC/IOTA protein kinase	0.0242	0.3962	0.4803
Loa Loa (eye worm)	hypothetical protein	0.0282	0.5146	0.6239
Loa Loa (eye worm)	hypothetical protein	0.0282	0.5146	0.6239
Loa Loa (eye worm)	hypothetical protein	0.0215	0.3171	0.3845
Loa Loa (eye worm)	hypothetical protein	0.0372	0.7781	0.9434
Brugia malayi	Phorbol esters/diacylglycerol binding domain	0.0217	0.3251	0.4567
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.035	0.7119	0.8631
Loa Loa (eye worm)	hypothetical protein	0.0124	0.0536	0.065
Onchocerca volvulus		0.0219	0.3294	0.5982
Echinococcus granulosus	serine:threonine protein kinase N2	0.0144	0.1102	0.1102
Trichomonas vaginalis	AGC family protein kinase	0.011	0.0123	1
Onchocerca volvulus		0.0282	0.5146	1
Onchocerca volvulus		0.0215	0.3171	0.5716
Echinococcus granulosus	protein kinase c epsilon type	0.035	0.7119	0.7119
Schistosoma mansoni	serine/threonine protein kinase	0.0448	1	1
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0148	0.1225	1
Schistosoma mansoni	serine/threonine protein kinase	0.0448	1	1
Toxoplasma gondii	AGC kinase	0.0106	0	0.5
Schistosoma mansoni	atypical protein kinase C	0.0345	0.6983	0.6983
Echinococcus multilocularis	protein kinase c iota type	0.0335	0.6686	0.6686
Brugia malayi	C1-like domain containing protein	0.0217	0.3251	0.4567
Loa Loa (eye worm)	CAMK/PKD protein kinase	0.0127	0.0616	0.0747
Trichomonas vaginalis	AGC family protein kinase	0.011	0.0123	1
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.0255	0.4343	0.5266
Loa Loa (eye worm)	hypothetical protein	0.0124	0.0536	0.065

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 2030 nM	Inhibition of oncogene product p185 erbB-2 from human breast cancer cells(SK-BR-3 cells) at 50 mg/kg dose.	ChEMBL.	7562911
IC50 (functional)	= 2030 nM	Inhibition of oncogene product p185 erbB-2 from human breast cancer cells(SK-BR-3 cells) at 50 mg/kg dose.	ChEMBL.	7562911

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	7562911

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 215958