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: COc1ccc(cc1)c1ccc2c3c1c(=O)n(c(=O)c3ccc2)CCN(C)C
InChi: 1S/C23H22N2O3/c1-24(2)13-14-25-22(26)19-6-4-5-16-9-12-18(21(20(16)19)23(25)27)15-7-10-17(28-3)11-8-15/h4-12H,13-14H2,1-3H3
InChiKey: FKGWCTATQZOLGU-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	ATP-binding cassette transporter, putative	0.0048	1	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0017	0.0198	0.0198
Trypanosoma brucei	trans-sialidase, putative	0.0031	0.4669	0.5777
Entamoeba histolytica	P-glycoprotein 6, putative	0.0017	0.0198	0.0198
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0048	1	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0048	1	1
Schistosoma mansoni	ubiquitin conjugating enzyme 13	0.0041	0.7936	0.7936
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.0048	1	1
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.003	0.4212	0.5187
Trypanosoma brucei	trans-sialidase, putative	0.0031	0.4669	0.5777
Brugia malayi	multidrug Resistance Protein family member (mrp-5), putative	0.0017	0.0198	0.0198
Entamoeba histolytica	multidrug resistance protein, putative	0.003	0.4212	0.4212
Leishmania major	ATP-binding cassette protein subfamily C, member 6, putative	0.003	0.4212	0.4095
Echinococcus granulosus	ATP binding cassette sub family B	0.0017	0.0198	0.0198
Echinococcus multilocularis	ubiquitin conjugating enzyme E2 N	0.0041	0.7936	0.7895
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0048	1	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0048	1	1
Brugia malayi	hypothetical protein	0.0017	0.0198	0.0198
Schistosoma mansoni	multidrug resistance protein	0.003	0.4212	0.4212
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.0031	0.4669	0.5777
Entamoeba histolytica	P-glycoprotein-2	0.0048	1	1
Echinococcus granulosus	multidrug resistance associated protein 7	0.003	0.4212	0.4212
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.003	0.4212	0.5187
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0048	1	1
Plasmodium falciparum	ubiquitin-conjugating enzyme E2 N, putative	0.0041	0.7936	0.7895
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0017	0.0198	0.5
Mycobacterium leprae	PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER	0.0017	0.0198	0.5
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0048	1	1
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.0031	0.4669	0.5777
Brugia malayi	ubiquitin conjugating enzyme protein 13	0.0041	0.7936	0.7936
Entamoeba histolytica	ubiquitin-conjugating enzyme family protein	0.0041	0.7936	0.7936
Echinococcus granulosus	multidrug resistance protein 1	0.0031	0.4521	0.4521
Trypanosoma cruzi	trans-sialidase, putative	0.0031	0.4667	0.5776
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0048	1	1
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.0031	0.4669	0.5777
Plasmodium vivax	multidrug resistance protein 1, putative	0.0048	1	1
Schistosoma mansoni	multidrug resistance protein	0.003	0.4212	0.4212
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0017	0.0198	0.5
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.0048	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0048	1	1
Trichomonas vaginalis	ABC transporter, putative	0.0048	1	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0048	1	1
Echinococcus granulosus	5'partial\|ATP binding cassette sub family B	0.0047	0.9802	0.9802
Wolbachia endosymbiont of Brugia malayi	ABC-type multidrug transport system, ATPase and permease component	0.0017	0.0198	0.5
Schistosoma mansoni	multidrug resistance protein	0.003	0.4212	0.4212
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0198	0.0198
Mycobacterium tuberculosis	Probable transmembrane multidrug efflux pump	0.0048	1	1
Plasmodium falciparum	multidrug resistance protein 1	0.0048	1	1
Entamoeba histolytica	ATP-binding cassette protein, putative	0.003	0.4212	0.4212
Schistosoma mansoni	ATP-binding cassette sub-family B member 7 mitochondrial precursor (abc7)	0.0017	0.0198	0.0198
Trypanosoma cruzi	trans-sialidase, putative	0.0031	0.4667	0.5776
Trichomonas vaginalis	ABC transporter, putative	0.0048	1	1
Entamoeba histolytica	P-glycoprotein-2, putative	0.0048	1	1
Echinococcus granulosus	multidrug resistance protein 1	0.0048	1	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0048	1	1
Trichomonas vaginalis	ABC transporter, putative	0.0048	1	1
Echinococcus multilocularis	multidrug resistance protein 1	0.0031	0.4521	0.4411
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.0031	0.4669	0.5777
Loa Loa (eye worm)	ubiquitin conjugating enzyme protein 13	0.0041	0.7936	0.7936
Giardia lamblia	MRP-like ABC transporter	0.003	0.4212	1
Entamoeba histolytica	P-glycoprotein-5	0.0048	1	1
Brugia malayi	ABC transporter family protein	0.0017	0.0198	0.0198
Toxoplasma gondii	ATP-binding cassette transporter ABC.B1	0.0048	1	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.4212	0.4212
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.0031	0.4669	0.5777
Giardia lamblia	Multidrug resistance-associated protein 1	0.003	0.4212	1
Trypanosoma cruzi	trans-sialidase, putative	0.0031	0.4669	0.5777
Brugia malayi	ABC transporter family protein	0.0017	0.0198	0.0198
Schistosoma mansoni	smdr1	0.0017	0.0198	0.0198
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.0031	0.4669	0.5777
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.003	0.4212	0.5187
Echinococcus granulosus	multidrug resistance protein 1	0.0048	1	1
Brugia malayi	P-glycoprotein-like protein	0.0017	0.0198	0.0198
Leishmania major	ATP-binding cassette protein subfamily C, member 2, putative	0.003	0.4212	0.4095
Loa Loa (eye worm)	ABC transporter transmembrane region family protein	0.003	0.4212	0.4212
Entamoeba histolytica	hypothetical protein	0.003	0.4212	0.4212
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0048	1	1
Echinococcus multilocularis	multidrug resistance protein 1	0.0048	1	1
Trypanosoma cruzi	trans-sialidase, putative	0.0031	0.4667	0.5776
Entamoeba histolytica	P-glycoprotein-1	0.0048	1	1
Trypanosoma brucei	ubiquitin-protein ligase, putative	0.0041	0.7936	1
Trichomonas vaginalis	abcb9, putative	0.0048	1	1
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0048	1	1
Leishmania major	p-glycoprotein e	0.003	0.4212	0.4095
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0048	1	1
Loa Loa (eye worm)	ABC transporter	0.0017	0.0198	0.0198
Leishmania major	ubiquitin-conjugating enzyme e2, putative	0.0041	0.7936	0.7895
Leishmania major	ATP-binding cassette protein subfamily C, member 5, putative	0.003	0.4212	0.4095
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0048	1	1
Giardia lamblia	Multidrug resistance-associated protein 1	0.003	0.4212	1
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.0031	0.4669	0.5777
Trichomonas vaginalis	taga, putative	0.0048	1	1
Leishmania major	ATP-binding cassette protein subfamily C, member 1, putative	0.003	0.4212	0.4095
Trypanosoma cruzi	ubiquitin-conjugating enzyme E2, putative	0.0041	0.7936	1
Echinococcus multilocularis	multidrug resistance associated protein 1	0.003	0.4212	0.4095
Leishmania major	p-glycoprotein	0.0048	1	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0048	1	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0048	1	1
Trypanosoma brucei	p-glycoprotein	0.003	0.4212	0.5187
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.0031	0.4669	0.5777
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0048	1	1
Echinococcus granulosus	multidrug resistance associated protein 1	0.003	0.4212	0.4212
Trichomonas vaginalis	ubiquitin-conjugating enzyme E2, putative	0.0041	0.7936	0.7936
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.0031	0.4669	0.5777
Entamoeba histolytica	P-glycoprotein 5, putative	0.0048	1	1
Loa Loa (eye worm)	ABC transporter	0.0017	0.0198	0.0198
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.0031	0.4669	0.5777
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0048	1	1
Brugia malayi	ABC transporter family protein	0.0017	0.0198	0.0198
Echinococcus multilocularis	multidrug resistance protein 1	0.0048	1	1
Trypanosoma cruzi	trans-sialidase, putative	0.0031	0.4669	0.5777
Entamoeba histolytica	ABC transporter, putative	0.003	0.4212	0.4212
Trypanosoma brucei	trans-sialidase, putative	0.0031	0.4669	0.5777
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0048	1	1
Schistosoma mansoni	multidrug resistance protein	0.003	0.4212	0.4212
Trichomonas vaginalis	abcb9, putative	0.0048	1	1
Echinococcus granulosus	ubiquitin conjugating enzyme E2 N	0.0041	0.7936	0.7936
Brugia malayi	Ubiquitin conjugating enzyme protein 13	0.0041	0.7936	0.7936
Giardia lamblia	Multidrug resistance-associated protein 1	0.0029	0.4014	0.953
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0048	1	1
Brugia malayi	ABC transporter transmembrane region family protein	0.003	0.4212	0.4212
Entamoeba histolytica	ATP-binding cassette protein, putative	0.003	0.4212	0.4212
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0048	1	1
Mycobacterium leprae	PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER	0.0017	0.0198	0.5
Echinococcus multilocularis	ATP binding cassette sub family B	0.0047	0.9802	0.9798
Schistosoma mansoni	multidrug resistance protein	0.0017	0.0198	0.0198
Entamoeba histolytica	P-glyco protein 6, putative	0.0048	1	1
Schistosoma mansoni	multidrug resistance protein	0.0048	1	1
Echinococcus multilocularis	multidrug resistance associated protein 7	0.003	0.4212	0.4095
Loa Loa (eye worm)	ubiquitin conjugating enzyme protein 13	0.0041	0.7936	0.7936
Brugia malayi	ABC transporter	0.0017	0.0198	0.0198
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0048	1	1
Schistosoma mansoni	multidrug resistance protein	0.0048	1	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0048	1	1
Brugia malayi	multidrug resistance related protein 1	0.003	0.4212	0.4212
Leishmania major	pentamidine resistance protein 1	0.003	0.4212	0.4095
Trypanosoma cruzi	trans-sialidase, putative	0.0031	0.4667	0.5776
Echinococcus granulosus	ATP binding cassette sub family B	0.0017	0.0198	0.0198
Onchocerca volvulus		0.0048	1	0.5
Trichomonas vaginalis	ABC transporter, putative	0.0048	1	1
Entamoeba histolytica	ATP-binding cassette protein, putative	0.003	0.4212	0.4212
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0048	1	1
Loa Loa (eye worm)	hypothetical protein	0.0048	1	1
Trichomonas vaginalis	abcb9, putative	0.0048	1	1
Mycobacterium ulcerans	drugs-transport transmembrane ATP-binding protein ABC transporter	0.0017	0.0198	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0048	1	1
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.0031	0.4669	0.5777
Brugia malayi	ABC transporter transmembrane region family protein	0.0017	0.0198	0.0198
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0048	1	1
Toxoplasma gondii	ubiquitin-conjugating enzyme subfamily protein	0.0041	0.7936	0.7895
Trypanosoma cruzi	multidrug resistance protein E, putative	0.003	0.4212	0.5187
Wolbachia endosymbiont of Brugia malayi	ABC-type protease secretion system, ATPase and permease component, AprD	0.0017	0.0198	0.5
Plasmodium vivax	ubiquitin-conjugating enzyme E2 N, putative	0.0041	0.7936	0.7895
Schistosoma mansoni	smdr2	0.0048	1	1
Mycobacterium ulcerans	component linked with the assembly of cytochrome transport transmembrane ATP-binding protein ABC transporter CydD	0.0017	0.0198	0.5
Giardia lamblia	ABC transporter, putative	0.003	0.4212	1
Echinococcus granulosus	multidrug resistance protein 1	0.0048	1	1
Trypanosoma brucei	trans-sialidase, putative	0.0031	0.4669	0.5777
Trypanosoma brucei	multidrug resistance protein E	0.003	0.4212	0.5187
Loa Loa (eye worm)	hypothetical protein	0.0047	0.9802	0.9802
Entamoeba histolytica	P-glycoprotein 6, putative	0.0017	0.0198	0.0198
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0048	1	1
Schistosoma mansoni	multidrug resistance protein	0.0048	1	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0048	1	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0048	1	1
Trypanosoma cruzi	ubiquitin-conjugating enzyme E2, putative	0.0041	0.7936	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0048	1	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.4212	0.4212
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0048	1	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0048	1	1
Trypanosoma cruzi	trans-sialidase, putative	0.0031	0.4669	0.5777
Brugia malayi	ABC transporter family protein	0.0048	1	1
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.003	0.4212	0.4095
Trichomonas vaginalis	ubiquitin-conjugating enzyme E2, putative	0.0041	0.7936	0.7936
Loa Loa (eye worm)	hypothetical protein	0.0029	0.4014	0.4014
Trypanosoma brucei	trans-sialidase	0.0031	0.4669	0.5777
Loa Loa (eye worm)	multidrug resistance protein 3	0.0048	1	1
Entamoeba histolytica	ATP-binding cassette protein, putative	0.003	0.4212	0.4212
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0031	0.4521	0.4521
Trypanosoma brucei	trans-sialidase, putative	0.0031	0.4669	0.5777
Leishmania major	ABC-thiol transporter	0.003	0.4212	0.4095
Entamoeba histolytica	P-glycoprotein-2	0.0048	1	1
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.003	0.4212	0.5187
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0017	0.0198	0.5
Leishmania major	ATP-binding cassette protein subfamily B, member 2, putative	0.0048	1	1
Loa Loa (eye worm)	ABC transporter	0.0017	0.0198	0.0198
Echinococcus granulosus	multidrug resistance protein 1	0.0031	0.4521	0.4521

Activities

Activity type	Activity value	Assay description	Source	Reference
GI (functional)		Growth inhibition of isogenic rad52-deficient Saccharomyces cerevisiae FM588 at 1 to 100 uM after 24 hrs by spectrophotometry	ChEMBL.	24054489
IC50 (functional)	> 30 uM	Antiproliferative activity against human SKBR3 cells after 48 hrs by MTT assay	ChEMBL.	24054489

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: CHEMBL2442954

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 1793938