TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 319.395 | Formula: C18H25NO4
H donors: 0 H acceptors: 2 LogP: 2.58 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: C=CCCN(C(=O)CC(=O)C)CCc1ccc(c(c1)OC)OC
InChi: 1S/C18H25NO4/c1-5-6-10-19(18(21)12-14(2)20)11-9-15-7-8-16(22-3)17(13-15)23-4/h5,7-8,13H,1,6,9-12H2,2-4H3
InChiKey: IACJMZJTXSFEOV-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	0.0846674	0.350065	0.470745
Schistosoma mansoni	phd finger protein	0.00483404	0.00179342	0.00182871
Entamoeba histolytica	zinc finger protein, putative	0.0236055	0.0836835	0.0853299
Echinococcus granulosus	histone acetyltransferase MYST2	0.0136704	0.0403417	0.0411354
Entamoeba histolytica	poly(ADP-ribose) polymerase, putative	0.229228	0.980705	1
Brugia malayi	mbt repeat family protein	0.0347172	0.132158	0.134758
Brugia malayi	jmjC domain containing protein	0.0155135	0.0483824	0.0493344
Loa Loa (eye worm)	hypothetical protein	0.0143059	0.0431141	0.0579772
Onchocerca volvulus		0.00611603	0.00738608	0.0304744
Loa Loa (eye worm)	hypothetical protein	0.0153478	0.0476596	0.0640897
Mycobacterium leprae	PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+])	0.00442294	0	0.5
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0136704	0.0403417	0.0411354
Brugia malayi	hypothetical protein	0.0143059	0.0431141	0.0439623
Trichomonas vaginalis	spcc417.12 protein, putative	0.0143059	0.0431141	0.331288
Echinococcus multilocularis	acetylcholinesterase	0.0846674	0.350065	0.356952
Loa Loa (eye worm)	serotonin transporter b	0.00611603	0.00738608	0.00993235
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0411323	0.160144	0.163294
Echinococcus multilocularis	Jumonji, AT rich interactive domain 1B	0.013075	0.0377444	0.038487
Brugia malayi	Carboxylesterase family protein	0.0846674	0.350065	0.356952
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0846674	0.350065	0.356952
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0143059	0.0431141	0.0439623
Schistosoma mansoni	poly [ADP-ribose] polymerase	0.174886	0.743639	0.75827
Echinococcus granulosus	SAM and MBT domain containing protein	0.0499191	0.198476	0.202381
Loa Loa (eye worm)	hypothetical protein	0.0126003	0.0356735	0.0479716
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.00611603	0.00738608	0.0075314
Trichomonas vaginalis	conserved hypothetical protein	0.0342548	0.130141	1
Brugia malayi	Tnks protein	0.0236055	0.0836835	0.0853299
Echinococcus granulosus	para nitrobenzyl esterase	0.0143059	0.0431141	0.0439623
Brugia malayi	WGR domain containing protein	0.174886	0.743639	0.75827
Loa Loa (eye worm)	hypothetical protein	0.153218	0.649114	0.872889
Echinococcus multilocularis	chromobox protein 2	0.0208049	0.0714657	0.0728718
Onchocerca volvulus	Polycomb protein Sfmbt homolog	0.0599809	0.24237	1
Echinococcus granulosus	WGR domain containing protein	0.0988759	0.412049	0.420155
Brugia malayi	Carboxylesterase family protein	0.0143059	0.0431141	0.0439623
Brugia malayi	Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog	0.0354641	0.135416	0.138081
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0136704	0.0403417	0.0411354
Echinococcus granulosus	neuroligin	0.0143059	0.0431141	0.0439623
Toxoplasma gondii	PLU-1 family protein	0.00488461	0.00201404	0.00201404
Toxoplasma gondii	poly(ADP-ribose) polymerase catalytic domain-containing protein	0.233651	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0143059	0.0431141	0.0439623
Trypanosoma brucei	DNA repair protein, putative	0.0153478	0.0476596	0.0640897
Trypanosoma cruzi	DNA repair protein, putative	0.0153478	0.0476596	0.0640897
Schistosoma mansoni	poly [ADP-ribose] polymerase	0.229228	0.980705	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0143059	0.0431141	0.0439623
Echinococcus multilocularis	biogenic amine (5HT) receptor	0.0411323	0.160144	0.163294
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0143059	0.0431141	0.5
Onchocerca volvulus		0.0143059	0.0431141	0.177885
Echinococcus multilocularis	poly (ADP ribose) polymerase	0.0730434	0.299355	0.305245
Loa Loa (eye worm)	mbt repeat family protein	0.0347172	0.132158	0.177718
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0143059	0.0431141	0.331288
Trichomonas vaginalis	conserved hypothetical protein	0.0236055	0.0836835	0.643023
Loa Loa (eye worm)	solute carrier family 6 member 4	0.00611603	0.00738608	0.00993235
Echinococcus granulosus	biogenic amine 5HT receptor	0.0126003	0.0356735	0.0363754
Plasmodium falciparum	replication factor C subunit 1, putative	0.00442294	0	0.5
Echinococcus multilocularis	acetylcholinesterase	0.0846674	0.350065	0.356952
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0106289	0.0270735	0.0276061
Onchocerca volvulus	DNA ligase 3 homolog	0.0153478	0.0476596	0.19664
Giardia lamblia	Replication factor C, subunit 1	0.00442294	0	0.5
Brugia malayi	Carboxylesterase family protein	0.0143059	0.0431141	0.0439623
Loa Loa (eye worm)	hypothetical protein	0.00611603	0.00738608	0.00993235
Echinococcus granulosus	poly ADP ribose polymerase 1	0.229228	0.980705	1
Echinococcus granulosus	histone acetyltransferase myst3	0.00483404	0.00179342	0.00182871
Echinococcus granulosus	BC026374 protein S09 family	0.0143059	0.0431141	0.0439623
Entamoeba histolytica	hypothetical protein	0.0494379	0.196377	0.20024
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0143059	0.0431141	0.0439623
Echinococcus granulosus	poly adp ribose polymerase 2	0.174886	0.743639	0.75827
Echinococcus granulosus	tumor suppressor p53 binding protein 1	0.0459167	0.181016	0.184577
Entamoeba histolytica	hypothetical protein	0.0236055	0.0836835	0.0853299
Loa Loa (eye worm)	tnks protein	0.0262846	0.095371	0.128249
Echinococcus granulosus	poly (ADP ribose) polymerase	0.0494379	0.196377	0.20024
Onchocerca volvulus		0.0143059	0.0431141	0.177885
Echinococcus multilocularis	lysine specific demethylase 5A	0.00847399	0.0176726	0.0180203
Loa Loa (eye worm)	hypothetical protein	0.0846674	0.350065	0.470745
Leishmania major	hypothetical protein, conserved	0.0153478	0.0476596	0.5
Entamoeba histolytica	hypothetical protein	0.0236055	0.0836835	0.0853299
Loa Loa (eye worm)	hypothetical protein	0.0143059	0.0431141	0.0579772
Trichomonas vaginalis	conserved hypothetical protein	0.0236055	0.0836835	0.643023
Loa Loa (eye worm)	poly(ADP-ribose) polymerase	0.125448	0.527967	0.709978
Trypanosoma cruzi	poly(ADP-ribose) polymerase, putative	0.174886	0.743639	1
Loa Loa (eye worm)	hypothetical protein	0.0354641	0.135416	0.1821
Trichomonas vaginalis	conserved hypothetical protein	0.0236055	0.0836835	0.643023
Plasmodium vivax	replication factor C subunit 1, putative	0.00442294	0	0.5
Schistosoma mansoni	hypothetical protein	0.101346	0.422825	0.431143
Treponema pallidum	sodium- and chloride- dependent transporter	0.00611603	0.00738608	1
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0126003	0.0356735	0.0363754
Echinococcus multilocularis	neuroligin	0.0143059	0.0431141	0.0439623
Trichomonas vaginalis	conserved hypothetical protein	0.0236055	0.0836835	0.643023
Loa Loa (eye worm)	hypothetical protein	0.0143059	0.0431141	0.0579772
Trichomonas vaginalis	conserved hypothetical protein	0.0236055	0.0836835	0.643023
Loa Loa (eye worm)	hypothetical protein	0.0143059	0.0431141	0.0579772
Schistosoma mansoni	hypothetical protein	0.0459167	0.181016	0.184577
Echinococcus granulosus	chromobox protein 2	0.0208049	0.0714657	0.0728718
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0580983	0.234158	0.238764
Echinococcus multilocularis	poly (adp ribose) polymerase 2	0.174886	0.743639	0.75827
Loa Loa (eye worm)	hypothetical protein	0.0143059	0.0431141	0.0579772
Echinococcus multilocularis	carboxylesterase 5A	0.0846674	0.350065	0.356952
Schistosoma mansoni	sodium/chloride dependent transporter	0.00611603	0.00738608	0.0075314
Echinococcus multilocularis	tankyrase	0.0236055	0.0836835	0.0853299
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0143059	0.0431141	0.0439623
Echinococcus granulosus	carboxylesterase 5A	0.0846674	0.350065	0.356952
Echinococcus granulosus	polycomb protein SCMH1	0.0322564	0.121423	0.123812
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0143059	0.0431141	0.0439623
Echinococcus granulosus	acetylcholinesterase	0.0846674	0.350065	0.356952
Loa Loa (eye worm)	norepinephrine transporter	0.00611603	0.00738608	0.00993235
Entamoeba histolytica	hypothetical protein	0.0236055	0.0836835	0.0853299
Schistosoma mansoni	BC026374 protein (S09 family)	0.0143059	0.0431141	0.0439623
Echinococcus multilocularis	histone acetyltransferase myst3	0.00483404	0.00179342	0.00182871
Echinococcus granulosus	biogenic amine 5HT receptor	0.0411323	0.160144	0.163294
Trichomonas vaginalis	conserved hypothetical protein	0.0236055	0.0836835	0.643023
Echinococcus granulosus	poly (ADP ribose) polymerase	0.0988759	0.412049	0.420155
Brugia malayi	Carboxylesterase family protein	0.0143059	0.0431141	0.0439623
Schistosoma mansoni	poly [ADP-ribose] polymerase	0.15128	0.640661	0.653265
Schistosoma mansoni	acetylcholinesterase	0.0143059	0.0431141	0.0439623
Echinococcus granulosus	hypothetical protein	0.0737375	0.302383	0.308333
Loa Loa (eye worm)	hypothetical protein	0.00611603	0.00738608	0.00993235
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0136704	0.0403417	0.0411354
Loa Loa (eye worm)	carboxylesterase	0.0143059	0.0431141	0.0579772
Echinococcus multilocularis	para nitrobenzyl esterase	0.0143059	0.0431141	0.0439623
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0143059	0.0431141	0.5
Trypanosoma brucei	Poly(ADP-ribose) polymerase and DNA-Ligase Zn-finger region/Zinc-finger (CX5CX6HX5H) motif containing protein, putative	0.0153478	0.0476596	0.0640897
Loa Loa (eye worm)	hypothetical protein	0.0143059	0.0431141	0.0579772
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0499191	0.198476	0.202381
Trypanosoma cruzi	Poly(ADP-ribose) polymerase and DNA-Ligase Zn-finger region/Zinc-finger (CX5CX6HX5H) motif containing protein, putative	0.0153478	0.0476596	0.0640897
Echinococcus multilocularis	serotonin transporter	0.00611603	0.00738608	0.0075314
Onchocerca volvulus		0.0143059	0.0431141	0.177885
Loa Loa (eye worm)	hypothetical protein	0.0599809	0.24237	0.325925
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0499191	0.198476	0.202381
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0136704	0.0403417	0.0411354
Brugia malayi	WGR domain containing protein	0.229228	0.980705	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0106289	0.0270735	0.0276061
Schistosoma mansoni	chromobox protein	0.0208049	0.0714657	0.0728718
Loa Loa (eye worm)	MBCTL1	0.0136704	0.0403417	0.054249
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0143059	0.0431141	0.0439623
Loa Loa (eye worm)	hypothetical protein	0.046455	0.183364	0.246577
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0136704	0.0403417	0.0411354
Trypanosoma cruzi	poly(ADP-ribose) polymerase, putative	0.174886	0.743639	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0155135	0.0483824	0.0650617
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0143059	0.0431141	0.5
Schistosoma mansoni	gliotactin	0.0143059	0.0431141	0.0439623
Echinococcus granulosus	acetylcholinesterase	0.0846674	0.350065	0.356952
Echinococcus multilocularis	serotonin receptor	0.0126003	0.0356735	0.0363754
Schistosoma mansoni	tankyrase	0.0236055	0.0836835	0.0853299
Schistosoma mansoni	sex comb on midleg homolog	0.0322564	0.121423	0.123812
Entamoeba histolytica	hypothetical protein	0.0236055	0.0836835	0.0853299
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0580983	0.234158	0.238764
Onchocerca volvulus		0.0143059	0.0431141	0.177885
Echinococcus granulosus	poly (ADP ribose) polymerase	0.0494379	0.196377	0.20024
Loa Loa (eye worm)	carboxylesterase	0.0143059	0.0431141	0.0579772
Wolbachia endosymbiont of Brugia malayi	NAD-dependent DNA ligase, Lig	0.00442294	0	0.5
Echinococcus multilocularis	tumor suppressor p53 binding protein 1	0.0459167	0.181016	0.184577
Leishmania major	DNA repair protein, putative	0.0153478	0.0476596	0.5
Schistosoma mansoni	sex comb on midleg homolog	0.0322564	0.121423	0.123812
Mycobacterium ulcerans	carboxylesterase, LipT	0.0143059	0.0431141	1
Loa Loa (eye worm)	acetylcholinesterase 1	0.0846674	0.350065	0.470745
Loa Loa (eye worm)	hypothetical protein	0.0136704	0.0403417	0.054249
Onchocerca volvulus		0.0373963	0.143846	0.593495
Echinococcus multilocularis	polycomb protein SCMH1	0.0322564	0.121423	0.123812
Loa Loa (eye worm)	hypothetical protein	0.0143059	0.0431141	0.0579772
Brugia malayi	Carboxylesterase family protein	0.0143059	0.0431141	0.0439623
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.00611603	0.00738608	0.0075314
Echinococcus multilocularis	conserved hypothetical protein	0.06982	0.285293	0.290906
Trypanosoma brucei	poly(adp-ribose) polymerase	0.174886	0.743639	1
Echinococcus granulosus	Jumonji AT rich interactive domain 1B	0.013075	0.0377444	0.038487
Onchocerca volvulus	Tankyrase homolog	0.0262846	0.095371	0.393493
Echinococcus granulosus	serotonin transporter	0.00611603	0.00738608	0.0075314
Echinococcus granulosus	poly (ADP ribose) polymerase	0.0494379	0.196377	0.20024
Loa Loa (eye worm)	hypothetical protein	0.046455	0.183364	0.246577
Loa Loa (eye worm)	hypothetical protein	0.174886	0.743639	1
Chlamydia trachomatis	DNA ligase	0.00442294	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0126003	0.0356735	0.0479716
Echinococcus multilocularis	serotonin receptor	0.0126003	0.0356735	0.0363754
Echinococcus multilocularis	poly (ADP ribose) polymerase 1	0.229228	0.980705	1
Echinococcus granulosus	tankyrase	0.0236055	0.0836835	0.0853299
Trichomonas vaginalis	conserved hypothetical protein	0.0236055	0.0836835	0.643023
Echinococcus granulosus	lysine specific demethylase 5A	0.0106289	0.0270735	0.0276061
Trichomonas vaginalis	conserved hypothetical protein	0.0236055	0.0836835	0.643023
Brugia malayi	Carboxylesterase family protein	0.0846674	0.350065	0.356952
Loa Loa (eye worm)	hypothetical protein	0.00611603	0.00738608	0.00993235
Loa Loa (eye worm)	carboxylesterase	0.0846674	0.350065	0.470745
Onchocerca volvulus		0.0143059	0.0431141	0.177885
Brugia malayi	mbt repeat family protein	0.0599809	0.24237	0.247139
Trichomonas vaginalis	conserved hypothetical protein	0.0236055	0.0836835	0.643023

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	> 7.5075 uM	Antimalarial activity against chloroquine-resistant Plasmodium falciparum 3D7 incubated for 72 hrs by DNA staining based MARK1 growth inhibition assay	ChEMBL.	22727641
EC50 (ADMET)	> 13.0208 uM	Cytotoxicity against human HepG2 cells after 72 hrs by resazurin dye based CellTiterGlo reagent assay	ChEMBL.	22727641

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	22727641
Plasmodium falciparum	ChEMBL23	22727641

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: CHEMBL2049025

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 1655303