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

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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
Brugia malayi	Cytochrome P450 family protein	0.0012	0.0015	0.0143
Trypanosoma cruzi	PAS-domain containing phosphoglycerate kinase, putative	0.0013	0.0017	0.0094
Mycobacterium tuberculosis	Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase)	0.1501	1	1
Onchocerca volvulus		0.0036	0.0173	0.6738
Plasmodium falciparum	eukaryotic initiation factor 4A	0.0048	0.0256	0.5
Brugia malayi	PAS domain containing protein	0.0048	0.0257	0.2517
Toxoplasma gondii	eukaryotic initiation factor-4A, putative	0.0048	0.0256	0.5
Echinococcus granulosus	aryl hydrocarbon receptor	0.0013	0.0017	0.0017
Mycobacterium ulcerans	putative regulatory protein	0.0036	0.0173	0.0158
Mycobacterium ulcerans	thymidine phosphorylase	0.1501	1	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0256	0.2511
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
Echinococcus multilocularis	Aryl hydrocarbon receptor nuclear	0.0013	0.0017	0.0017
Echinococcus multilocularis	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
Schistosoma mansoni	aryl hydrocarbon receptor	0.0048	0.0257	1
Mycobacterium leprae	Probable anthranilate phosphoribosyltransferase TrpD	0.0424	0.2774	1
Plasmodium vivax	RNA helicase-1, putative	0.0048	0.0256	0.5
Leishmania major	protein kinase, putative	0.0013	0.0017	0.0094
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
Echinococcus multilocularis	transfer RNA-Lys	0.0036	0.0173	0.0173
Giardia lamblia	Translation initiation factor eIF-4A, putative	0.0048	0.0256	0.5
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0017	0.0166
Brugia malayi	hypoxia-induced factor 1	0.015	0.0937	0.9174
Echinococcus multilocularis	eukaryotic initiation factor 4A III	0.0048	0.0256	0.0256
Schistosoma mansoni	single-minded	0.0048	0.0257	1
Trypanosoma cruzi	PAS-domain containing phosphoglycerate kinase, putative	0.0013	0.0017	0.0094
Loa Loa (eye worm)	cytochrome P450 family protein	0.0012	0.0015	0.0143
Echinococcus granulosus	eukaryotic initiation factor 4A III	0.0048	0.0256	0.0256
Brugia malayi	bHLH-PAS transcription factor	0.0036	0.0173	0.1692
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0048	0.0256	1
Leishmania major	PAS-domain containing phosphoglycerate kinase, putative	0.0013	0.0017	0.0094
Echinococcus multilocularis	thymidine phosphorylase	0.1501	1	1
Chlamydia trachomatis	two component regulatory system sensor histidine kinase	0.0013	0.0017	0.5
Brugia malayi	hypothetical protein	0.0162	0.1021	1
Loa Loa (eye worm)	CYP4Cod1	0.0012	0.0015	0.0143
Mycobacterium tuberculosis	Probable anthranilate phosphoribosyltransferase TrpD	0.0424	0.2774	0.2584
Mycobacterium ulcerans	anthranilate phosphoribosyltransferase	0.0424	0.2774	0.2764
Echinococcus multilocularis	eukaryotic initiation factor 4A	0.0048	0.0256	0.0256
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0048	0.0256	0.9973
Brugia malayi	Cytochrome P450 family protein	0.0012	0.0015	0.0143
Brugia malayi	eukaryotic initiation factor 4A	0.0048	0.0256	0.2511
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0013	0.0017	0.0094
Trypanosoma cruzi	STE group serine/threonine-protein kinase, putative	0.0013	0.0017	0.0094
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0048	0.0256	1
Treponema pallidum	ATP-dependent RNA helicase	0.0048	0.0256	0.5
Trypanosoma cruzi	STE group serine/threonine-protein kinase, putative	0.0013	0.0017	0.0094
Loa Loa (eye worm)	hypothetical protein	0.0162	0.1021	1
Trypanosoma brucei	Eukaryotic initiation factor 4A-1	0.0048	0.0256	1
Leishmania major	eukaryotic initiation factor 4a, putative	0.0048	0.0256	1
Echinococcus granulosus	eukaryotic initiation factor 4A	0.0048	0.0256	0.0256
Echinococcus granulosus	Aryl hydrocarbon receptor nuclear	0.0013	0.0017	0.0017
Onchocerca volvulus		0.0013	0.0017	0.066
Loa Loa (eye worm)	hypoxia-induced factor 1	0.015	0.0937	0.9174
Leishmania major	eukaryotic initiation factor 4a, putative	0.0048	0.0256	1
Entamoeba histolytica	DEAD/DEAH box helicase, putative	0.0048	0.0256	0.5
Leishmania major	protein kinase, putative	0.0013	0.0017	0.0094
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0048	0.0256	1
Echinococcus granulosus	single minded 2	0.0036	0.0173	0.0173
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0048	0.0256	1
Trypanosoma cruzi	STE/STE11 serine/threonine-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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 116379