TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 377.436 | Formula: C22H23N3O3
H donors: 0 H acceptors: 2 LogP: 2.8 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc2c(cc1OC)c1ccc3c(c1n(c2=O)CCN(C)C)ccnc3
InChi: 1S/C22H23N3O3/c1-24(2)9-10-25-21-15-7-8-23-13-14(15)5-6-16(21)17-11-19(27-3)20(28-4)12-18(17)22(25)26/h5-8,11-13H,9-10H2,1-4H3
InChiKey: UUIIAWIOHNIFBO-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
Loa Loa (eye worm)	hypothetical protein	0.0278	0.1404	0.1519
Trypanosoma brucei	Silent information regulator 2 related protein 1	0.0108	0.0418	1
Brugia malayi	Latrophilin receptor protein 2	0.0278	0.1404	0.1519
Loa Loa (eye worm)	hypothetical protein	0.0116	0.0462	0.05
Echinococcus multilocularis	integrin alpha ps	0.0066	0.0173	0.0301
Schistosoma mansoni	hypothetical protein	0.0278	0.1404	0.1404
Toxoplasma gondii	microneme protein MIC17A	0.0041	0.0025	0.0071
Echinococcus granulosus	NAD dependent deacetylase sirtuin 3	0.0108	0.0418	0.0727
Echinococcus multilocularis	potassium voltage gated channel protein	0.0834	0.4635	0.806
Toxoplasma gondii	microneme protein MIC17B	0.0041	0.0025	0.0071
Toxoplasma gondii	microneme protein, putative	0.0041	0.0025	0.0071
Onchocerca volvulus		0.0041	0.0025	1
Brugia malayi	Voltage-gated potassium channel, Shab-family (KCNB, Kv2-like) alpha-subunit. C. elegans exp-2 ortholog	0.0068	0.0183	0.0198
Toxoplasma gondii	PAN domain-containing protein	0.0041	0.0025	0.0071
Echinococcus granulosus	potassium voltage gated channel protein	0.0068	0.0183	0.0318
Loa Loa (eye worm)	hypothetical protein	0.0834	0.4635	0.5016
Loa Loa (eye worm)	hypothetical protein	0.06	0.3278	0.3547
Echinococcus multilocularis	potassium voltage gated channel subfamily D	0.0068	0.0183	0.0318
Toxoplasma gondii	PAN domain-containing protein	0.0041	0.0025	0.0071
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0025	0.0027
Echinococcus multilocularis	voltage gated potassium channel	0.0068	0.0183	0.0318
Brugia malayi	Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit	0.0834	0.4635	0.5016
Echinococcus granulosus	potassium voltage gated channel subfamily A	0.0834	0.4635	0.806
Echinococcus granulosus	potassium voltage gated channel protein	0.0834	0.4635	0.806
Toxoplasma gondii	microneme protein MIC4	0.0041	0.0025	0.0071
Brugia malayi	PAN domain containing protein	0.0041	0.0025	0.0027
Schistosoma mansoni	hypothetical protein	0.0278	0.1404	0.1404
Echinococcus granulosus	voltage gated potassium channel	0.0068	0.0183	0.0318
Loa Loa (eye worm)	integrin alpha pat-2	0.0228	0.1112	0.1203
Brugia malayi	Integrin alpha pat-2 precursor	0.0148	0.0647	0.07
Schistosoma mansoni	hypothetical protein	0.06	0.3278	0.3278
Onchocerca volvulus		0.0041	0.0025	1
Brugia malayi	PAN domain containing protein	0.0041	0.0025	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0025	0.0027
Brugia malayi	PAN domain containing protein	0.0041	0.0025	0.0027
Echinococcus multilocularis	potassium voltage gated channel subfamily D	0.0068	0.0183	0.0318
Plasmodium vivax	kelch protein K13, putative	0.0036	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0025	0.0027
Echinococcus multilocularis	integrin alpha ps	0.0066	0.0173	0.0301
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0278	0.1404	0.1519
Schistosoma mansoni	voltage-gated potassium channel	0.0068	0.0183	0.0183
Echinococcus multilocularis	NAD dependent deacetylase sirtuin 3	0.0108	0.0418	0.0727
Schistosoma mansoni	voltage-gated potassium channel	0.0068	0.0183	0.0183
Echinococcus granulosus	Potassium voltage gated channel protein Shaw	0.0068	0.0183	0.0318
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0278	0.1404	0.244
Trypanosoma cruzi	Silent information regulator 2 related protein 1	0.0108	0.0418	1
Onchocerca volvulus		0.0041	0.0025	1
Schistosoma mansoni	voltage-gated potassium channel	0.0834	0.4635	0.4635
Leishmania major	silent information regulator 2, putative	0.0108	0.0418	1
Echinococcus multilocularis	transfer RNA-Gly	0.0068	0.0183	0.0318
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0183	0.0198
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0025	0.0027
Brugia malayi	PAN domain containing protein	0.0041	0.0025	0.0027
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0108	0.0418	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.1626	0.9241	1
Toxoplasma gondii	hypothetical protein	0.0041	0.0025	0.0071
Toxoplasma gondii	1,3(4)-beta-glucanase	0.0041	0.0025	0.0071
Echinococcus granulosus	potassium voltage gated channel subfamily D	0.0068	0.0183	0.0318
Schistosoma mansoni	voltage-gated potassium channel	0.0834	0.4635	0.4635
Onchocerca volvulus		0.0041	0.0025	1
Loa Loa (eye worm)	hypothetical protein	0.0112	0.0438	0.0474
Echinococcus granulosus	shaker cognate	0.0068	0.0183	0.0318
Brugia malayi	PAN domain containing protein	0.0041	0.0025	0.0027
Loa Loa (eye worm)	voltage-gated potassium channel	0.0068	0.0183	0.0198
Loa Loa (eye worm)	PAN domain-containing protein	0.0041	0.0025	0.0027
Echinococcus multilocularis	potassium voltage gated channel subfamily C	0.0068	0.0183	0.0318
Schistosoma mansoni	integrin alpha	0.0148	0.0647	0.0647
Onchocerca volvulus		0.0041	0.0025	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0878	0.4893	0.5295
Brugia malayi	Voltage-gated potassium channel, Shaw-family (KCNC, Kv3-like) alpha-subunit	0.0068	0.0183	0.0198
Loa Loa (eye worm)	PAN domain-containing protein	0.0041	0.0025	0.0027
Entamoeba histolytica	Sir2 family transcriptional regulator, putative	0.0108	0.0418	0.5
Brugia malayi	PAN domain containing protein	0.0041	0.0025	0.0027
Loa Loa (eye worm)	hypothetical protein	0.1626	0.9241	1
Toxoplasma gondii	PAN domain-containing protein	0.0631	0.3459	1
Entamoeba histolytica	Sir2 family transcriptional regulator, putative	0.0108	0.0418	0.5
Toxoplasma gondii	PAN domain-containing protein	0.0041	0.0025	0.0071
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0036	0	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0878	0.4893	0.5295
Brugia malayi	PAN domain containing protein	0.0041	0.0025	0.0027
Toxoplasma gondii	hypothetical protein	0.0041	0.0025	0.0071
Echinococcus multilocularis	GPCR, family 2	0.0278	0.1404	0.244
Echinococcus granulosus	chromatin regulatory protein sir2	0.0108	0.0418	0.0727
Plasmodium vivax	K+ channel tetramerisation domain containing protein	0.0036	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0025	0.0027
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.1026	0.5751	1
Onchocerca volvulus		0.0041	0.0025	1
Echinococcus granulosus	GPCR family 2	0.0278	0.1404	0.244
Loa Loa (eye worm)	transcriptional regulator	0.0108	0.0418	0.0452
Echinococcus multilocularis	potassium voltage gated channel protein	0.0068	0.0183	0.0318
Echinococcus granulosus	potassium voltage gated channel subfamily D	0.0068	0.0183	0.0318
Schistosoma mansoni	chromatin regulatory protein sir2	0.0108	0.0418	0.0418
Schistosoma mansoni	integrin alpha-ps	0.0066	0.0173	0.0173
Schistosoma mansoni	hypothetical protein	0.0278	0.1404	0.1404
Loa Loa (eye worm)	PAN domain-containing protein	0.0041	0.0025	0.0027
Schistosoma mansoni	vesicular amine transporter	0.0068	0.0183	0.0183
Loa Loa (eye worm)	hypothetical protein	0.0082	0.0262	0.0284
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0278	0.1404	0.1519
Echinococcus granulosus	integrin alpha ps	0.0066	0.0173	0.0301
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0025	0.0027
Toxoplasma gondii	subtilisin SUB12	0.0041	0.0025	0.0071
Schistosoma mansoni	voltage-gated potassium channel	0.0068	0.0183	0.0183
Schistosoma mansoni	hypothetical protein	0.0278	0.1404	0.1404
Toxoplasma gondii	PAN/Apple domain-containing protein	0.0041	0.0025	0.0071
Echinococcus multilocularis	potassium voltage gated channel subfamily A	0.0797	0.4423	0.7692
Plasmodium falciparum	kelch protein K13	0.0036	0	0.5
Onchocerca volvulus		0.0041	0.0025	1
Schistosoma mansoni	chromatin regulatory protein sir2	0.0108	0.0418	0.0418
Schistosoma mansoni	voltage-gated potassium channel	0.0068	0.0183	0.0183
Onchocerca volvulus		0.0041	0.0025	1
Brugia malayi	PAN domain containing protein	0.0041	0.0025	0.0027
Trypanosoma cruzi	Silent information regulator 2 related protein 1	0.0108	0.0418	1
Brugia malayi	Integrin alpha cytoplasmic region family protein	0.0112	0.0438	0.0474
Loa Loa (eye worm)	PAN domain-containing protein	0.0041	0.0025	0.0027
Toxoplasma gondii	PAN domain-containing protein	0.0041	0.0025	0.0071
Brugia malayi	latrophilin 2 splice variant baaae	0.06	0.3278	0.3547
Onchocerca volvulus		0.0041	0.0025	1
Onchocerca volvulus		0.0041	0.0025	1
Echinococcus multilocularis	integrin alpha 3	0.0113	0.0447	0.0777
Echinococcus multilocularis	shaker cognate	0.0068	0.0183	0.0318
Schistosoma mansoni	serine-type protease inhibitor	0.1757	1	1
Toxoplasma gondii	microneme protein MIC17C	0.0041	0.0025	0.0071
Brugia malayi	PAN domain containing protein	0.0041	0.0025	0.0027
Toxoplasma gondii	PAN domain-containing protein	0.0631	0.3459	1
Loa Loa (eye worm)	PAN domain-containing protein	0.0041	0.0025	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0025	0.0027
Schistosoma mansoni	voltage-gated potassium channel	0.0068	0.0183	0.0183
Echinococcus granulosus	potassium voltage gated channel protein	0.0068	0.0183	0.0318
Echinococcus granulosus	integrin alpha 3	0.0113	0.0447	0.0777
Brugia malayi	transcriptional regulator, Sir2 family protein	0.0108	0.0418	0.0452
Giardia lamblia	Hypothetical protein	0.0108	0.0418	0.5
Schistosoma mansoni	voltage-gated potassium channel	0.0068	0.0183	0.0183
Schistosoma mansoni	chromatin regulatory protein sir2	0.0108	0.0418	0.0418
Echinococcus multilocularis	potassium voltage gated channel protein	0.0068	0.0183	0.0318
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0278	0.1404	0.244
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.1026	0.5751	1
Echinococcus granulosus	potassium voltage gated channel subfamily C	0.0068	0.0183	0.0318
Echinococcus multilocularis	chromatin regulatory protein sir2	0.0108	0.0418	0.0727
Onchocerca volvulus		0.0041	0.0025	1
Brugia malayi	PAN domain containing protein	0.0041	0.0025	0.0027
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0108	0.0418	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 1.42 uM	Cytotoxicity against human HT-29 cells after 72 hrs by MTS assay	ChEMBL.	21435753
Inhibition (binding)		Inhibition of camptothecin-induced poisoning effect of human topoisomerase 1 assessed as suppression of CPT-induced 117 bp DNA cleavage by SDS-PAGE analysis	ChEMBL.	21435753
Inhibition (binding)		Inhibition of human recombinant topoisomerase 1 assessed as cleavage of 117-mer DNA fragment at 0.5 to 5 uM using ethidium bromide staining by agarose gel electrophoresis analysis	ChEMBL.	21435753

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	21435753

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: CHEMBL1783536

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 1524928