TDR Targets

Basic information

Technical information

TDR Targets ID: 1532814
Name: T5275413
MW: 352.427 | Formula: C21H24N2O3
H donors: 1 H acceptors: 2 LogP: 3.45 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1ccc(cc1)N1CCCCC1)COc1ccc(cc1)C(=O)C
InChi: 1S/C21H24N2O3/c1-16(24)17-5-11-20(12-6-17)26-15-21(25)22-18-7-9-19(10-8-18)23-13-3-2-4-14-23/h5-12H,2-4,13-15H2,1H3,(H,22,25)
InChiKey: CXEIDFGCZFVEOO-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

ZINC02629663

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	polymerase (DNA directed) iota	Starlite/ChEMBL	No references

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	DNA polymerase eta, putative	0.0068	0.0809	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0432	0.5346
Echinococcus granulosus	GPCR family 2	0.0016	0.0038	0.0015
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.002	0.0102	1
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.002	0.0102	0.037
Echinococcus multilocularis	dna polymerase kappa	0.0043	0.0432	0.041
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.002	0.0102	0.0079
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0432	0.5346
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.0542	0.1968
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0043	0.0432	0.1557
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0201	0.2754	1
Echinococcus multilocularis	cpg binding protein	0.0063	0.0732	0.0711
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.002	0.0102	0.126
Trypanosoma brucei	DNA polymerase kappa, putative	0.0029	0.0238	0.294
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0309	0.1122
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0016	0.0038	0.0015
Echinococcus multilocularis	dnaJ subfamily B	0.044	0.6253	0.6244
Schistosoma mansoni	cpg binding protein	0.0063	0.0732	0.0732
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0201	0.2754	1
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0043	0.0432	0.1246
Trypanosoma cruzi	hypothetical protein, conserved	0.0062	0.0714	0.8835
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0043	0.0432	0.041
Brugia malayi	F/Y-rich N-terminus family protein	0.0018	0.0073	0.0266
Echinococcus granulosus	dnaJ subfamily B	0.044	0.6253	0.6244
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0043	0.0432	0.5346
Schistosoma mansoni	hypothetical protein	0.0034	0.0309	0.0309
Trypanosoma brucei	DNA polymerase kappa, putative	0.0029	0.0238	0.294
Echinococcus granulosus	cpg binding protein	0.0063	0.0732	0.0711
Mycobacterium ulcerans	DNA polymerase IV	0.0043	0.0432	0.157
Trypanosoma brucei	DNA polymerase IV, putative	0.0043	0.0432	0.5346
Treponema pallidum	exodeoxyribonuclease (exoA)	0.002	0.0102	0.5
Echinococcus multilocularis	GPCR, family 2	0.0016	0.0038	0.0015
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0015	0.0023	0.0023
Toxoplasma gondii	exonuclease III APE	0.002	0.0102	0.0695
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0016	0.0038	0.0015
Trichomonas vaginalis	ap endonuclease, putative	0.002	0.0102	0.0356
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0201	0.2754	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.0542	0.1968
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.002	0.0102	0.5
Loa Loa (eye worm)	phosphotyrosine protein phosphatase	0.0201	0.2754	1
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.002	0.0102	0.0079
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0019	0.0077	0.0054
Trypanosoma brucei	unspecified product	0.0043	0.0432	0.5346
Trichomonas vaginalis	DNA polymerase eta, putative	0.0043	0.0432	0.1557
Echinococcus granulosus	dna polymerase kappa	0.0043	0.0432	0.041
Schistosoma mansoni	hypothetical protein	0.0016	0.0038	0.0038
Giardia lamblia	Low molecular weight protein-tyrosine-phosphatase	0.0201	0.2754	1
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0039	0.0376	0.2565
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.0542	0.1968
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0043	0.0432	0.5346
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0201	0.2754	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0043	0.0432	0.5346
Trypanosoma brucei	unspecified product	0.0029	0.0238	0.294
Schistosoma mansoni	hypothetical protein	0.0016	0.0038	0.0038
Loa Loa (eye worm)	histone methyltransferase	0.0019	0.0077	0.0279
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0043	0.0432	0.0432
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.002	0.0102	0.126
Leishmania major	hypothetical protein, conserved	0.0062	0.0714	0.8835
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0432	0.5346
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0016	0.0038	0.0015
Echinococcus multilocularis	dna polymerase eta	0.0068	0.0809	0.0787
Schistosoma mansoni	microtubule-associated protein tau	0.0695	1	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0043	0.0432	0.5346
Giardia lamblia	DINP protein human, muc B family	0.0043	0.0432	0.157
Schistosoma mansoni	hypothetical protein	0.0016	0.0038	0.0038
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0062	0.0714	0.2583
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0043	0.0432	0.157
Brugia malayi	Low molecular weight phosphotyrosine protein phosphatase containing protein	0.0201	0.2754	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0432	0.5346
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0043	0.0432	0.1895
Leishmania major	DNA polymerase kappa, putative	0.0043	0.0432	0.5346
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0309	0.1122
Trypanosoma cruzi	hypothetical protein, conserved	0.0062	0.0714	0.8835
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.002	0.0102	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0127	0.1666	0.1666
Brugia malayi	CXXC zinc finger family protein	0.006	0.0682	0.2478
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0432	0.5346
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0016	0.0038	0.0015
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0432	0.5346
Trypanosoma brucei	DNA polymerase IV, putative	0.0043	0.0432	0.5346
Trypanosoma cruzi	DNA polymerase eta, putative	0.0039	0.0376	0.4654
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0201	0.2754	1
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0201	0.2754	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0432	0.5346
Trypanosoma brucei	unspecified product	0.0029	0.0238	0.294
Schistosoma mansoni	cpg binding protein	0.0063	0.0732	0.0732
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.002	0.0102	0.126
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.0542	0.1968
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0113	0.1467	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0043	0.0432	0.1895
Trypanosoma brucei	DNA polymerase kappa, putative	0.0029	0.0238	0.294
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0432	0.5346
Brugia malayi	ImpB/MucB/SamB family protein	0.0043	0.0432	0.157
Leishmania major	DNA polymerase eta, putative	0.0068	0.0809	1
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0809	0.2936
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0043	0.0432	0.5346
Schistosoma mansoni	cpg binding protein	0.006	0.0682	0.0682
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0432	0.5346
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0201	0.2754	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.002	0.0102	0.126
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0043	0.0432	0.5346
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0062	0.0714	0.2583
Trypanosoma brucei	DNA polymerase eta, putative	0.0068	0.0809	1
Leishmania major	DNA polymerase eta, putative	0.0039	0.0376	0.4654
Loa Loa (eye worm)	CXXC zinc finger family protein	0.006	0.0682	0.2478
Mycobacterium ulcerans	phosphotyrosine protein phosphatase PtpA	0.0201	0.2754	1
Schistosoma mansoni	DNA polymerase eta	0.0068	0.0809	0.0809
Schistosoma mansoni	ap endonuclease	0.002	0.0102	0.0102
Brugia malayi	ImpB/MucB/SamB family protein	0.0068	0.0809	0.2936
Brugia malayi	exodeoxyribonuclease III family protein	0.002	0.0102	0.037
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.002	0.0102	0.037
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0432	0.5346
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.002	0.0102	0.037
Mycobacterium tuberculosis	Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase)	0.0139	0.1845	1
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0038	0.014
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0043	0.0432	0.041
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0019	0.0077	0.0054
Mycobacterium ulcerans	DNA polymerase IV	0.0043	0.0432	0.157
Echinococcus granulosus	dna polymerase eta	0.0068	0.0809	0.0787
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.0038	0.014
Schistosoma mansoni	ap endonuclease	0.002	0.0102	0.0102
Trichomonas vaginalis	ap endonuclease, putative	0.002	0.0102	0.0356
Trypanosoma brucei	low molecular weight protein tyrosine phosphatase, putative	0.0062	0.0714	0.8835
Schistosoma mansoni	hypothetical protein	0.044	0.6253	0.6253
Onchocerca volvulus		0.0201	0.2754	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0049	0.053	0.1923
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.0038	0.014
Schistosoma mansoni	hypothetical protein	0.0016	0.0038	0.0038
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0201	0.2754	1
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0043	0.0432	0.0432
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.0038	0.014
Echinococcus multilocularis	microtubule associated protein 2	0.0695	1	1
Brugia malayi	Cytochrome P450 family protein	0.0049	0.053	0.1923

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	10 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	18.526 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	18.526 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	44.6684 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	ChEMBL.	No reference
Potency (functional)	56.2341 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1710072

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 1532814