TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 374.432 | Formula: C23H22N2O3
H donors: 0 H acceptors: 2 LogP: 3.78 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1cccc(c1)c1cc2cccc3c2c(c1)c(=O)n(c3=O)CCN(C)C
InChi: 1S/C23H22N2O3/c1-24(2)10-11-25-22(26)19-9-5-7-16-12-17(14-20(21(16)19)23(25)27)15-6-4-8-18(13-15)28-3/h4-9,12-14H,10-11H2,1-3H3
InChiKey: XATHFMDNDYGQFT-UHFFFAOYSA-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
Trypanosoma cruzi	trans-sialidase, putative	0.0031	0.6593	0.6593
Schistosoma mansoni	multidrug resistance protein	0.0025	0.4628	0.1705
Plasmodium vivax	ubiquitin-conjugating enzyme E2 N, putative	0.0041	1	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0025	0.4628	0.3877
Trypanosoma brucei	trans-sialidase, putative	0.0031	0.6593	0.474
Trypanosoma brucei	trans-sialidase, putative	0.0031	0.6593	0.474
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0025	0.4628	0.3877
Giardia lamblia	MRP-like ABC transporter	0.0022	0.3524	1
Entamoeba histolytica	P-glycoprotein-1	0.0025	0.4628	0.1705
Echinococcus multilocularis	multidrug resistance protein 1	0.0025	0.4628	0.4628
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.0031	0.6593	0.6593
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0025	0.4628	0.4628
Onchocerca volvulus		0.0025	0.4628	0.5
Trichomonas vaginalis	ABC transporter, putative	0.0025	0.4628	0.3877
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.0031	0.6593	0.6593
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0025	0.4628	0.3877
Giardia lamblia	Multidrug resistance-associated protein 1	0.0022	0.3524	1
Entamoeba histolytica	ubiquitin-conjugating enzyme family protein	0.0041	1	1
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.0031	0.6593	0.6593
Entamoeba histolytica	P-glycoprotein-2, putative	0.0025	0.4628	0.1705
Leishmania major	p-glycoprotein	0.0025	0.4628	0.1705
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0025	0.4628	0.3877
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0025	0.4628	0.3877
Schistosoma mansoni	smdr2	0.0025	0.4628	0.1705
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0025	0.4628	0.3877
Echinococcus granulosus	multidrug resistance associated protein 1	0.0022	0.3524	0.3524
Trypanosoma cruzi	trans-sialidase, putative	0.0031	0.6593	0.6593
Toxoplasma gondii	ubiquitin-conjugating enzyme subfamily protein	0.0041	1	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0025	0.4628	0.4628
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0025	0.4628	0.3877
Echinococcus multilocularis	multidrug resistance associated protein 1	0.0022	0.3524	0.3524
Trichomonas vaginalis	ubiquitin-conjugating enzyme E2, putative	0.0041	1	1
Schistosoma mansoni	multidrug resistance protein	0.0025	0.4628	0.1705
Brugia malayi	multidrug resistance protein 3	0.0025	0.4628	0.1705
Echinococcus multilocularis	ATP binding cassette sub family B	0.0025	0.4505	0.4505
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.0031	0.6593	0.6593
Entamoeba histolytica	P-glyco protein 6, putative	0.0025	0.4628	0.1705
Loa Loa (eye worm)	ABC transporter transmembrane region family protein	0.0022	0.3524	0.3443
Entamoeba histolytica	P-glycoprotein-2	0.0025	0.4628	0.1705
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0025	0.4628	0.3877
Giardia lamblia	Multidrug resistance-associated protein 1	0.0022	0.3524	1
Echinococcus granulosus	multidrug resistance protein 1	0.0025	0.4628	0.4628
Trichomonas vaginalis	taga, putative	0.0025	0.4628	0.3877
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0025	0.4628	0.3877
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0025	0.4628	0.4628
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0025	0.4628	0.3877
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.0031	0.6593	0.6593
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0025	0.4628	0.3877
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0025	0.4628	0.4628
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0025	0.4628	0.3877
Echinococcus multilocularis	ubiquitin conjugating enzyme E2 N	0.0041	1	1
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.0031	0.6593	0.6593
Mycobacterium tuberculosis	Probable transmembrane multidrug efflux pump	0.0025	0.4628	0.5
Trichomonas vaginalis	ABC transporter, putative	0.0025	0.4628	0.3877
Trichomonas vaginalis	ABC transporter, putative	0.0025	0.4628	0.3877
Leishmania major	ubiquitin-conjugating enzyme e2, putative	0.0041	1	1
Trichomonas vaginalis	ubiquitin-conjugating enzyme E2, putative	0.0041	1	1
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.0025	0.4628	0.5
Loa Loa (eye worm)	multidrug resistance protein 3	0.0025	0.4628	0.4561
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.0031	0.6593	0.6593
Trichomonas vaginalis	abcb9, putative	0.0025	0.4628	0.3877
Loa Loa (eye worm)	hypothetical protein	0.0022	0.3524	0.3443
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.0031	0.6593	0.6593
Trypanosoma cruzi	trans-sialidase, putative	0.0031	0.6592	0.6592
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0025	0.4628	0.3877
Trypanosoma cruzi	trans-sialidase, putative	0.0031	0.6592	0.6592
Echinococcus granulosus	multidrug resistance protein 1	0.0025	0.4628	0.4628
Trichomonas vaginalis	abcb9, putative	0.0025	0.4628	0.3877
Schistosoma mansoni	multidrug resistance protein	0.0025	0.4628	0.1705
Trypanosoma cruzi	ubiquitin-conjugating enzyme E2, putative	0.0041	1	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0025	0.4628	0.4628
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0025	0.4628	0.4628
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0025	0.4628	0.3877
Trypanosoma cruzi	trans-sialidase, putative	0.0031	0.6592	0.6592
Trichomonas vaginalis	abcb9, putative	0.0025	0.4628	0.3877
Trypanosoma brucei	trans-sialidase, putative	0.0031	0.6593	0.474
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.0031	0.6593	0.6593
Entamoeba histolytica	P-glycoprotein-2	0.0025	0.4628	0.1705
Loa Loa (eye worm)	ubiquitin conjugating enzyme protein 13	0.0041	1	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0025	0.4628	0.3877
Echinococcus granulosus	5'partial\|ATP binding cassette sub family B	0.0025	0.4505	0.4505
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0025	0.4628	0.4628
Echinococcus granulosus	multidrug resistance protein 1	0.0015	0.1227	0.1227
Trypanosoma brucei	ubiquitin-protein ligase, putative	0.0041	1	1
Schistosoma mansoni	ubiquitin conjugating enzyme 13	0.0041	1	1
Trypanosoma cruzi	trans-sialidase, putative	0.0031	0.6593	0.6593
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0025	0.4628	0.4628
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.0031	0.6593	0.6593
Entamoeba histolytica	P-glycoprotein-5	0.0025	0.4628	0.1705
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0025	0.4628	0.3877
Echinococcus granulosus	multidrug resistance protein 1	0.0015	0.1227	0.1227
Plasmodium falciparum	ubiquitin-conjugating enzyme E2 N, putative	0.0041	1	1
Giardia lamblia	ABC transporter, putative	0.0022	0.3524	1
Brugia malayi	ABC transporter family protein	0.0025	0.4628	0.1705
Leishmania major	ATP-binding cassette protein subfamily B, member 2, putative	0.0025	0.4628	0.1705
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0025	0.4628	0.3877
Loa Loa (eye worm)	hypothetical protein	0.0022	0.3401	0.3319
Trypanosoma cruzi	ubiquitin-conjugating enzyme E2, putative	0.0041	1	1
Echinococcus multilocularis	multidrug resistance protein 1	0.0015	0.1227	0.1227
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0025	0.4628	0.3877
Trypanosoma brucei	trans-sialidase	0.0031	0.6593	0.474
Loa Loa (eye worm)	hypothetical protein	0.0025	0.4628	0.4561
Trypanosoma brucei	trans-sialidase, putative	0.0031	0.6593	0.474
Toxoplasma gondii	ATP-binding cassette transporter ABC.B1	0.0025	0.4628	0.1705
Trypanosoma cruzi	multidrug resistance protein E, putative	0.0022	0.3524	0.3524
Brugia malayi	ubiquitin conjugating enzyme protein 13	0.0041	1	1
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.0022	0.3524	0.3524
Echinococcus granulosus	multidrug resistance associated protein 7	0.0022	0.3524	0.3524
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0025	0.4628	0.3877
Echinococcus granulosus	multidrug resistance protein 1	0.0025	0.4628	0.4628
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0025	0.4628	0.3877
Loa Loa (eye worm)	ubiquitin conjugating enzyme protein 13	0.0041	1	1
Trichomonas vaginalis	ABC transporter, putative	0.0025	0.4628	0.3877
Echinococcus multilocularis	multidrug resistance protein 1	0.0025	0.4628	0.4628
Loa Loa (eye worm)	hypothetical protein	0.0022	0.3524	0.3443
Trypanosoma brucei	trans-sialidase, putative	0.0031	0.6593	0.474
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0025	0.4628	0.4628
Echinococcus multilocularis	multidrug resistance associated protein 7	0.0022	0.3524	0.3524
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0025	0.4628	0.1705
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0025	0.4628	0.3877
Trypanosoma cruzi	trans-sialidase, putative	0.0031	0.6592	0.6592
Echinococcus granulosus	ubiquitin conjugating enzyme E2 N	0.0041	1	1
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.0031	0.6593	0.6593
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.0025	0.4628	0.4561
Loa Loa (eye worm)	hypothetical protein	0.0025	0.4628	0.4561
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.0022	0.3524	0.3524
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0025	0.4628	0.3877
Loa Loa (eye worm)	hypothetical protein	0.0025	0.4505	0.4437
Entamoeba histolytica	P-glycoprotein 5, putative	0.0025	0.4628	0.1705

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)		Cell cycle arrest in Saccharomyces cerevisiae W3749-14C harboring RAD52-YFP assessed as accumulation at G2 Phase at 100 uM after 3 hrs	ChEMBL.	24054489
Activity (functional)		Induction of DNA repair in Saccharomyces cerevisiae W3749-14C harboring Rad52-YFP assessed as increase in Rad52 foci formation at 100 uM after 3 hrs	ChEMBL.	24054489
GI (functional)		Growth inhibition of Saccharomyces cerevisiae FM588 expressing wild type rad52 gene at 1 to 100 uM after 24 hrs by spectrophotometry	ChEMBL.	24054489
IC50 (functional)	= 2.7 uM	Antiproliferative activity against human HEL cells after 48 hrs by MTT assay	ChEMBL.	24054489
Inhibition (binding)		Inhibition of Xanthomonas vasicola Xho1 assessed as inhibition of endonucleolytic cleavage of pBSKS plasmid DNA at 100 uM by agarose gel electrophoresis	ChEMBL.	24054489
Inhibition (binding)		Inhibition of DNA topoisomerase 1 (unknown origin)-mediated DNA cleavage assessed as decrease in relaxation of supercoiled pBSKS plasmid at 1 00 uM after 30 mins by agarose gel electrophoresis	ChEMBL.	24054489
Inhibition (binding)		Inhibition of DNA topoisomerase 1 (unknown origin)-mediated relaxation of supercoiled pBSKS plasmid DNA assessed as formation of nicked form of DNA at 1 00 uM after 30 mins by agarose gel electrophoresis in presence of ethidium bromide	ChEMBL.	24054489

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	24054489

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: CHEMBL2442956

Bibliographic References

1 literature reference was collected for this gene.

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

Detailed information for compound 1793940