TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 496.511 | Formula: C29H24N2O6
H donors: 0 H acceptors: 4 LogP: 5.94 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)c1c(nn(c1C(=O)OCC)c1cccc(c1)C)c1cc2c(oc1=O)ccc1c2cccc1
InChi: 1S/C29H24N2O6/c1-4-35-28(33)24-25(30-31(26(24)29(34)36-5-2)19-11-8-9-17(3)15-19)22-16-21-20-12-7-6-10-18(20)13-14-23(21)37-27(22)32/h6-16H,4-5H2,1-3H3
InChiKey: JWLLCMGHKAKAEU-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
Trichomonas vaginalis	cyclin B, putative	0.0112	0.0512	0.1
Leishmania major	cyclin	0.0112	0.0512	0.1
Giardia lamblia	Hypothetical protein	0.0112	0.0512	0.1
Echinococcus multilocularis	cyclin b3	0.0112	0.0512	0.0397
Plasmodium falciparum	cyclin	0.0112	0.0512	0.1
Echinococcus multilocularis	cAMP dependent protein kinase catalytic subunit	0.0257	0.3861	0.3973
Trichomonas vaginalis	cyclin B, putative	0.0112	0.0512	0.1
Schistosoma mansoni	serine/threonine protein kinase	0.0257	0.3861	0.3973
Entamoeba histolytica	cyclin family protein	0.0112	0.0512	0.1
Trichomonas vaginalis	cyclins, putative	0.0112	0.0512	0.1
Trypanosoma cruzi	cAMP-dependent protein kinase catalytic subunit 1	0.0257	0.3861	1
Echinococcus multilocularis	cyclins	0.0112	0.0512	0.0397
Entamoeba histolytica	cyclin, putative	0.0112	0.0512	0.1
Echinococcus multilocularis	cyclin B3 1	0.0112	0.0512	0.0397
Schistosoma mansoni	serine/threonine protein kinase	0.0257	0.3861	0.3973
Leishmania major	protein kinase A catalytic subunit isoform 2	0.0257	0.3861	1
Trypanosoma cruzi	CYC2-like cyclin, putative	0.0112	0.0512	0.1
Loa Loa (eye worm)	hypothetical protein	0.0112	0.0512	0.0512
Echinococcus multilocularis	G2:mitotic specific cyclin B3	0.0112	0.0512	0.0397
Toxoplasma gondii	AGC kinase	0.0257	0.3861	1
Giardia lamblia	G2/mitotic-specific cyclin B	0.0112	0.0512	0.1
Trichomonas vaginalis	cyclin D, putative	0.0112	0.0512	0.1
Echinococcus multilocularis	cyclin B	0.0112	0.0512	0.0397
Leishmania major	protein kinase A catalytic subunit	0.0257	0.3861	1
Toxoplasma gondii	protein kinase, cAMP-dependent, catalytic chain	0.0257	0.3861	1
Echinococcus multilocularis	cyclins	0.0112	0.0512	0.0397
Loa Loa (eye worm)	hypothetical protein	0.0257	0.3861	0.3861
Echinococcus granulosus	cyclin B	0.0112	0.0512	0.0397
Giardia lamblia	Cyclin A	0.0112	0.0512	0.1
Schistosoma mansoni	cyclin B3	0.0112	0.0512	0.0397
Trypanosoma cruzi	cAMP-dependent protein kinase catalytic subunit 2	0.0257	0.3861	1
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0257	0.3861	1
Schistosoma mansoni	protein kinase	0.0502	0.9507	1
Schistosoma mansoni	cyclins	0.0112	0.0512	0.0397
Trichomonas vaginalis	cyclins, putative	0.0112	0.0512	0.1
Plasmodium vivax	cAMP-dependent protein kinase catalytic subunit, putative	0.0257	0.3861	1
Trypanosoma brucei	cAMP-dependent protein kinase catalytic subunit 2	0.0257	0.3861	1
Trypanosoma cruzi	cyclin, putative	0.0112	0.0512	0.1
Trichomonas vaginalis	cyclins, putative	0.0112	0.0512	0.1
Echinococcus granulosus	cyclins	0.0112	0.0512	0.0397
Trypanosoma cruzi	cAMP-dependent protein kinase catalytic subunit 3	0.0257	0.3861	1
Leishmania major	protein kinase A catalytic subunit isoform 1	0.0257	0.3861	1
Trichomonas vaginalis	cyclin A, putative	0.0112	0.0512	0.1
Entamoeba histolytica	cyclin family protein	0.0112	0.0512	0.1
Loa Loa (eye worm)	AGC/PKA protein kinase	0.0257	0.3861	0.3861
Echinococcus multilocularis	calcium:calmodulin dependent protein kinase type	0.0502	0.9507	1
Plasmodium falciparum	cAMP-dependent protein kinase catalytic subunit	0.0257	0.3861	1
Echinococcus multilocularis	cyclins	0.0112	0.0512	0.0397
Trypanosoma brucei	mitotic cyclin 6	0.0112	0.0512	0.1
Echinococcus granulosus	cAMP dependent protein kinase catalytic subunit	0.0257	0.3861	0.3973
Trichomonas vaginalis	conserved hypothetical protein	0.0112	0.0512	0.1
Loa Loa (eye worm)	AGC/PKA protein kinase	0.0257	0.3861	0.3861
Trypanosoma cruzi	cyclin, putative	0.0112	0.0512	0.1
Echinococcus multilocularis	cAMP dependent protein kinase catalytic subunit	0.0257	0.3861	0.3973
Leishmania major	CYC2-like cyclin, putative,cyclin 6, putative	0.0112	0.0512	0.1
Echinococcus multilocularis	cyclins	0.0112	0.0512	0.0397
Echinococcus multilocularis	cyclins	0.0112	0.0512	0.0397
Echinococcus multilocularis	cAMP dependent protein kinase catalytic subunit	0.0257	0.3861	0.3973
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	0.0096	0.014	0.014
Echinococcus multilocularis	cAMP dependent protein kinase catalytic subunit	0.0257	0.3861	0.3973
Echinococcus multilocularis	cyclins	0.0112	0.0512	0.0397
Loa Loa (eye worm)	hypothetical protein	0.0112	0.0512	0.0512
Echinococcus granulosus	cyclins	0.0112	0.0512	0.0397
Trichomonas vaginalis	AGC family protein kinase	0.0257	0.3861	1
Echinococcus multilocularis	enhancer of mRNA decapping protein 4	0.0251	0.3722	0.3824
Loa Loa (eye worm)	calcium/calmodulin-dependent protein kinase subunit type II alpha	0.0436	0.8	0.8
Echinococcus granulosus	G2:mitotic specific cyclin B3	0.0112	0.0512	0.0397
Trichomonas vaginalis	cyclin B, putative	0.0112	0.0512	0.1
Trypanosoma cruzi	cyclin 6, putative	0.0112	0.0512	0.1
Onchocerca volvulus		0.0112	0.0512	0.5
Trypanosoma brucei	cAMP-dependent protein kinase catalytic subunit 1	0.0257	0.3861	1
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0096	0.014	0.014
Toxoplasma gondii	AGC kinase	0.0257	0.3861	1
Echinococcus granulosus	cyclins	0.0112	0.0512	0.0397
Trypanosoma brucei	protein kinase A catalytic subunit, putative	0.0257	0.3861	1
Schistosoma mansoni	serine/threonine protein kinase	0.0257	0.3861	0.3973
Loa Loa (eye worm)	cyclin domain-containing protein	0.0112	0.0512	0.0512
Echinococcus granulosus	cAMP dependent protein kinase catalytic subunit	0.0257	0.3861	0.3973
Trichomonas vaginalis	cyclins, putative	0.0112	0.0512	0.1
Echinococcus granulosus	cyclin b3	0.0112	0.0512	0.0397
Trichomonas vaginalis	cyclins, putative	0.0112	0.0512	0.1
Loa Loa (eye worm)	cyclin domain-containing protein	0.0523	1	1
Echinococcus granulosus	cyclins	0.0112	0.0512	0.0397
Echinococcus granulosus	cyclins	0.0112	0.0512	0.0397
Entamoeba histolytica	cyclin, putative	0.0112	0.0512	0.1
Brugia malayi	cAMP-dependent protein kinase catalytic subunit, putative	0.0257	0.3861	0.3774
Echinococcus granulosus	cyclin B3 1	0.0112	0.0512	0.0397
Schistosoma mansoni	protein kinase	0.0502	0.9507	1
Trichomonas vaginalis	cyclin B, putative	0.0112	0.0512	0.1
Trichomonas vaginalis	cyclin B, putative	0.0112	0.0512	0.1
Giardia lamblia	Kinase, AGC PKA	0.0257	0.3861	1
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0112	0.0512	0.0377
Schistosoma mansoni	protein kinase	0.0502	0.9507	1
Echinococcus granulosus	calcium:calmodulin dependent protein kinase type	0.0502	0.9507	1
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0112	0.0512	0.0377
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0096	0.014	0.014
Echinococcus granulosus	enhancer of mRNA decapping protein 4	0.0251	0.3722	0.3824
Brugia malayi	Calcium/calmodulin-dependent protein kinase type II alpha chain	0.0436	0.8	0.7971
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0112	0.0512	0.0377
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0257	0.3861	1
Trichomonas vaginalis	cyclin B3, putative	0.0112	0.0512	0.1
Trypanosoma cruzi	cAMP-dependent protein kinase catalytic subunit 3	0.0257	0.3861	1
Trichomonas vaginalis	cyclin D, putative	0.0112	0.0512	0.1
Echinococcus multilocularis	cyclins	0.0112	0.0512	0.0397
Schistosoma mansoni	cyclin B	0.0112	0.0512	0.0397
Echinococcus granulosus	cAMP dependent protein kinase catalytic subunit	0.0257	0.3861	0.3973

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 155 uM	Cytotoxicity against human HeLa cells after 48 hrs by MTT assay	ChEMBL.	23748152

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: CHEMBL2402722

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1781502