TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 417.414 | Formula: C23H19N3O5
H donors: 2 H acceptors: 3 LogP: 2.67 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)N1C[C@@H]2[C@]3(C1=CC(=O)c1c3cc([nH]1)C(=O)OC)C2
InChi: 1S/C23H19N3O5/c1-30-13-3-4-15-11(5-13)6-16(24-15)21(28)26-10-12-9-23(12)14-7-17(22(29)31-2)25-20(14)18(27)8-19(23)26/h3-8,12,24-25H,9-10H2,1-2H3/t12-,23-/m1/s1
InChiKey: RSEYEOIXAJWUQV-SFDCACGMSA-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	eukaryotic initiation factor 4A	0.0048	0.0256	0.0256
Brugia malayi	hypothetical protein	0.0162	0.1021	1
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0048	0.0256	1
Mycobacterium ulcerans	anthranilate phosphoribosyltransferase	0.0424	0.2774	0.2764
Toxoplasma gondii	eukaryotic initiation factor-4A, putative	0.0048	0.0256	0.5
Mycobacterium ulcerans	thymidine phosphorylase	0.1501	1	1
Trypanosoma cruzi	PAS-domain containing phosphoglycerate kinase, putative	0.0013	0.0017	0.0094
Echinococcus granulosus	aryl hydrocarbon receptor	0.0013	0.0017	0.0017
Loa Loa (eye worm)	aryl Hydrocarbon receptor Associated protein family member	0.0013	0.0017	0.0166
Brugia malayi	hypoxia-induced factor 1	0.015	0.0937	0.9174
Leishmania major	eukaryotic initiation factor 4a, putative	0.0048	0.0256	1
Trypanosoma cruzi	PAS-domain containing phosphoglycerate kinase, putative	0.0013	0.0017	0.0094
Echinococcus granulosus	eukaryotic initiation factor 4A	0.0048	0.0256	0.0256
Leishmania major	eukaryotic initiation factor 4a, putative	0.0048	0.0256	1
Brugia malayi	Cytochrome P450 family protein	0.0012	0.0015	0.0143
Trypanosoma brucei	Eukaryotic initiation factor 4A-1	0.0048	0.0256	1
Echinococcus multilocularis	transfer RNA-Lys	0.0036	0.0173	0.0173
Entamoeba histolytica	DEAD/DEAH box helicase, putative	0.0048	0.0256	0.5
Brugia malayi	Cytochrome P450 family protein	0.0012	0.0015	0.0143
Echinococcus multilocularis	thymidine phosphorylase	0.1501	1	1
Leishmania major	PAS-domain containing phosphoglycerate kinase, putative	0.0013	0.0017	0.0094
Echinococcus granulosus	Aryl hydrocarbon receptor nuclear	0.0013	0.0017	0.0017
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0048	0.0256	0.9973
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0048	0.0256	0.9973
Loa Loa (eye worm)	cytochrome P450 family protein	0.0012	0.0015	0.0143
Onchocerca volvulus		0.0036	0.0173	0.6738
Onchocerca volvulus		0.0013	0.0017	0.066
Loa Loa (eye worm)	hypoxia-induced factor 1	0.015	0.0937	0.9174
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0048	0.0256	1
Onchocerca volvulus	Eukaryotic initiation factor 4A homolog	0.0048	0.0256	1
Schistosoma mansoni	single-minded	0.0048	0.0257	1
Plasmodium vivax	RNA helicase-1, putative	0.0048	0.0256	0.5
Leishmania major	protein kinase, putative	0.0013	0.0017	0.0094
Plasmodium falciparum	eukaryotic initiation factor 4A	0.0048	0.0256	0.5
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0256	0.2511
Mycobacterium tuberculosis	Probable anthranilate phosphoribosyltransferase TrpD	0.0424	0.2774	0.2584
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0017	0.0166
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0048	0.0256	1
Mycobacterium leprae	Probable anthranilate phosphoribosyltransferase TrpD	0.0424	0.2774	1
Echinococcus multilocularis	eukaryotic initiation factor 4A III	0.0048	0.0256	0.0256
Chlamydia trachomatis	two component regulatory system sensor histidine kinase	0.0013	0.0017	0.5
Treponema pallidum	ATP-dependent RNA helicase	0.0048	0.0256	0.5
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0048	0.0256	1
Echinococcus multilocularis	Aryl hydrocarbon receptor nuclear	0.0013	0.0017	0.0017
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0013	0.0017	0.0094
Loa Loa (eye worm)	hypothetical protein	0.0162	0.1021	1
Echinococcus multilocularis	aryl hydrocarbon receptor	0.0013	0.0017	0.0017
Echinococcus granulosus	eukaryotic initiation factor 4A III	0.0048	0.0256	0.0256
Mycobacterium ulcerans	putative regulatory protein	0.0036	0.0173	0.0158
Brugia malayi	eukaryotic initiation factor 4A	0.0048	0.0256	0.2511
Schistosoma mansoni	aryl hydrocarbon receptor	0.0048	0.0257	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0012	0.0015	0.0143
Trypanosoma cruzi	STE group serine/threonine-protein kinase, putative	0.0013	0.0017	0.0094
Brugia malayi	bHLH-PAS transcription factor	0.0036	0.0173	0.1692
Mycobacterium tuberculosis	Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase)	0.1501	1	1
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0048	0.0256	1
Giardia lamblia	Translation initiation factor eIF-4A, putative	0.0048	0.0256	0.5
Brugia malayi	PAS domain containing protein	0.0048	0.0257	0.2517
Echinococcus granulosus	single minded 2	0.0036	0.0173	0.0173
Trypanosoma cruzi	STE group serine/threonine-protein kinase, putative	0.0013	0.0017	0.0094
Loa Loa (eye worm)	CYP4Cod1	0.0012	0.0015	0.0143
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0013	0.0017	0.0094
Leishmania major	protein kinase, putative	0.0013	0.0017	0.0094

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 7.5 pM	Cytotoxicity against mouse L1210 cells	ChEMBL.	20381346
IC50 (functional)	= 10 pM	Compound was evaluated in vitro for cytotoxicity in L1210 cell lines	ChEMBL.	No reference
IC50 (functional)	= 10 pM	Compound was evaluated in vitro for cytotoxicity in L1210 cell lines	ChEMBL.	No reference
IC50 (functional)	= 300 pM	Compound was evaluated in vitro for cytotoxicity in L1210 cell lines	ChEMBL.	No reference
IC50 (functional)	= 300 pM	Compound was evaluated in vitro for cytotoxicity in L1210 cell lines	ChEMBL.	No reference
krel (functional)	= 1	Compound was evaluated for relative DNA alkylation efficiency.	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Mus musculus	ChEMBL23	20381346

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

PubChem: 9953749

Bibliographic References

No literature references available for this target.

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Detailed information for compound 116379