TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 424.533 | Formula: C25H32N2O4
H donors: 1 H acceptors: 1 LogP: 3.45 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(CN2CCC3(CC2)CCC(O3)CNC(=O)c2ccccc2)cc(c1)OC
InChi: 1S/C25H32N2O4/c1-29-22-14-19(15-23(16-22)30-2)18-27-12-10-25(11-13-27)9-8-21(31-25)17-26-24(28)20-6-4-3-5-7-20/h3-7,14-16,21H,8-13,17-18H2,1-2H3,(H,26,28)
InChiKey: KLVLJSZAJWLHRR-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	ataxin 2	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
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.001	0.0699	0.1084
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.372	0.372
Trypanosoma brucei	PAB1-binding protein , putative	0.003	0.544	1
Schistosoma mansoni	topbp1	0.001	0.0641	0.0994
Plasmodium vivax	acyl-CoA synthetase, putative	0.0017	0.2389	0.4392
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.372	1
Trypanosoma cruzi	hypothetical protein, conserved	0.001	0.0641	0.1178
Leishmania major	hypothetical protein, conserved	0.003	0.544	1
Onchocerca volvulus		0.001	0.0699	0.1878
Loa Loa (eye worm)	hypothetical protein	0.001	0.0641	0.0641
Loa Loa (eye worm)	hypothetical protein	0.001	0.0699	0.0699
Trichomonas vaginalis	replication factor C large subunit, putative	0.001	0.0641	1
Loa Loa (eye worm)	hypothetical protein	0.0034	0.6347	0.6347
Echinococcus multilocularis	ecdysone induced protein 78C	0.001	0.0699	0.1084
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.001	0.0699	0.1084
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.372	0.6839
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0017	0.2389	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.2174	0.5844
Loa Loa (eye worm)	hypothetical protein	0.001	0.0641	0.0641
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.2174	0.5844
Entamoeba histolytica	hypothetical protein	0.0035	0.6446	1
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0017	0.2389	0.6421
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.544	1
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.6446	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.2389	0.2389
Loa Loa (eye worm)	hypothetical protein	0.005	1	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.0699	0.0699
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.372	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.001	0.0699	0.1084
Schistosoma mansoni	DNA ligase IV	0.001	0.0641	0.0994
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.372	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.001	0.0699	0.1084
Loa Loa (eye worm)	hypothetical protein	0.0016	0.2107	0.2107
Trichomonas vaginalis	RNA polymerase II ctd phosphatase, putative	0.001	0.0641	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.001	0.0699	0.1084
Schistosoma mansoni	hypothetical protein	0.0034	0.6347	0.9846
Loa Loa (eye worm)	hypothetical protein	0.001	0.0699	0.0699
Loa Loa (eye worm)	hypothetical protein	0.001	0.0641	0.0641
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.001	0.0699	0.1084
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0699	0.1084
Brugia malayi	hypothetical protein	0.003	0.544	0.544
Mycobacterium ulcerans	NAD-dependent DNA ligase LigA	0.001	0.0641	0.1722
Schistosoma mansoni	hypothetical protein	0.0016	0.2107	0.3269
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.001	0.0699	0.1878
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.001	0.0699	0.0699
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.001	0.0699	0.0699
Wolbachia endosymbiont of Brugia malayi	NAD-dependent DNA ligase, Lig	0.001	0.0641	0.5
Echinococcus granulosus	FTZ F1 alpha	0.001	0.0699	0.1084
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.2107	0.2107
Brugia malayi	Pax transcription activation domain interacting protein	0.001	0.0641	0.0641
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.001	0.0699	0.1084
Echinococcus multilocularis	FTZ F1 alpha	0.001	0.0699	0.1084
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.2174	0.5844
Loa Loa (eye worm)	hypothetical protein	0.001	0.0641	0.0641
Toxoplasma gondii	poly(ADP-ribose) polymerase catalytic domain-containing protein	0.001	0.0641	0.1178
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0699	0.1084
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.001	0.0699	0.1084
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.372	1
Schistosoma mansoni	hypothetical protein	0.0016	0.2107	0.3269
Brugia malayi	DKFZp564C0469 protein	0.001	0.0641	0.0641
Loa Loa (eye worm)	hypothetical protein	0.0023	0.372	0.372
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0699	0.1084
Loa Loa (eye worm)	hypothetical protein	0.001	0.0699	0.0699
Loa Loa (eye worm)	hypothetical protein	0.001	0.0641	0.0641
Trichomonas vaginalis	conserved hypothetical protein	0.001	0.0641	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0017	0.2389	0.6421
Loa Loa (eye worm)	hypothetical protein	0.0017	0.2389	0.2389
Trichomonas vaginalis	conserved hypothetical protein	0.001	0.0641	1
Brugia malayi	steroid hormone receptor	0.001	0.0699	0.0699
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.001	0.0699	0.0699
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.2107	0.2107
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.372	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0016	0.2107	0.3269
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.001	0.0699	0.0699
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.372	1
Schistosoma mansoni	hypothetical protein	0.0016	0.2107	0.3269
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.6446	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.372	0.6839
Brugia malayi	hypothetical protein	0.0035	0.6446	0.6446
Brugia malayi	nuclear receptor NHR-88	0.001	0.0699	0.0699
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0699	0.0699
Entamoeba histolytica	hypothetical protein	0.0035	0.6446	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.001	0.0699	0.1084
Treponema pallidum	DNA ligase (lig)	0.001	0.0641	0.5
Plasmodium vivax	replication factor C subunit 1, putative	0.001	0.0641	0.1178
Loa Loa (eye worm)	hypothetical protein	0.0023	0.372	0.372
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.372	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.0699	0.0699
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0699	0.1084
Entamoeba histolytica	hypothetical protein	0.001	0.0641	0.0994
Entamoeba histolytica	hypothetical protein	0.0035	0.6446	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.544	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.372	0.372
Entamoeba histolytica	hypothetical protein	0.0035	0.6446	1
Schistosoma mansoni	topbp1	0.001	0.0641	0.0994
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.372	0.6839
Trichomonas vaginalis	RNA polymerase II ctd phosphatase, putative	0.001	0.0641	1
Onchocerca volvulus	Bile acid receptor homolog	0.001	0.0699	0.1878
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.372	0.372
Brugia malayi	photoreceptor-specific nuclear receptor	0.001	0.0699	0.0699
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0014	0.1587	0.2462
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0699	0.0699
Loa Loa (eye worm)	hypothetical protein	0.0017	0.2389	0.2389
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0016	0.2107	0.3269
Schistosoma mansoni	hypothetical protein	0.0014	0.1587	0.2462
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0014	0.1587	0.2462
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.372	0.5772
Brugia malayi	hypothetical protein	0.001	0.0641	0.0641
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.001	0.0699	0.0699
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.001	0.0699	0.1084
Onchocerca volvulus		0.001	0.0641	0.1722
Toxoplasma gondii	ATPase, AAA family protein	0.001	0.0641	0.1178
Mycobacterium ulcerans	hypothetical protein	0.0023	0.372	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0699	0.0699
Schistosoma mansoni	retinoic acid receptor RXR	0.001	0.0699	0.1084
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.544	1
Schistosoma mansoni	coup transcription factor	0.001	0.0699	0.1084
Loa Loa (eye worm)	hypothetical protein	0.001	0.0699	0.0699
Loa Loa (eye worm)	hypothetical protein	0.001	0.0641	0.0641
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0699	0.0699
Loa Loa (eye worm)	hypothetical protein	0.0017	0.2389	0.2389
Echinococcus granulosus	replication factor c subunit 1	0.001	0.0641	0.0994
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.001	0.0699	0.0699
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0016	0.2107	0.3269
Schistosoma mansoni	chromosome transmission fidelity factor	0.001	0.0641	0.0994
Echinococcus granulosus	GPCR family 2	0.0016	0.2107	0.3269
Trichomonas vaginalis	conserved hypothetical protein	0.001	0.0641	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	1	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.001	0.0699	0.1084
Plasmodium vivax	ataxin-2 like protein, putative	0.003	0.544	1
Schistosoma mansoni	RAR-like nuclear receptor	0.001	0.0699	0.1084
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.544	1
Trichomonas vaginalis	chromosome transmission fidelity factor, putative	0.001	0.0641	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.001	0.0699	0.0699
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.001	0.0699	0.1084
Schistosoma mansoni	hypothetical protein	0.0016	0.2107	0.3269
Trichomonas vaginalis	conserved hypothetical protein	0.001	0.0641	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.372	0.5772
Schistosoma mansoni	hypothetical protein	0.0035	0.6446	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.6347	0.6347
Schistosoma mansoni	nuclear hormone receptor	0.001	0.0699	0.1084
Mycobacterium leprae	PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+])	0.001	0.0641	0.1722
Brugia malayi	topoisomerase	0.001	0.0641	0.0641
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.6446	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.2174	0.5844
Giardia lamblia	Replication factor C, subunit 1	0.001	0.0641	0.5
Brugia malayi	Nuclear hormone receptor-like 1	0.001	0.0699	0.0699
Brugia malayi	hypothetical protein	0.002	0.2964	0.2964
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.001	0.0699	0.0699
Plasmodium falciparum	acyl-CoA synthetase	0.0017	0.2389	0.4392
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.001	0.0699	0.0699
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0699	0.0699
Loa Loa (eye worm)	hypothetical protein	0.001	0.0699	0.0699
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.001	0.0699	0.1084
Echinococcus granulosus	nibrin	0.001	0.0641	0.0994
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.001	0.0699	0.1084
Brugia malayi	ATP dependent DNA ligase C terminal region family protein	0.001	0.0641	0.0641
Brugia malayi	Steroid receptor seven-up type 2	0.001	0.0699	0.0699
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.372	1
Trypanosoma brucei	BRCA1 C Terminus (BRCT) domain containing protein, putative	0.001	0.0641	0.1178
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.001	0.0699	0.0699
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.372	1
Echinococcus multilocularis	nibrin	0.001	0.0641	0.0994
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0699	0.1084
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.372	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.0699	0.0699
Toxoplasma gondii	LsmAD domain-containing protein	0.003	0.544	1
Brugia malayi	hypothetical protein	0.001	0.0641	0.0641
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0699	0.0699
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.372	1
Trichomonas vaginalis	chromosome transmission fidelity factor, putative	0.001	0.0641	1
Brugia malayi	ecdysteroid receptor	0.001	0.0699	0.0699
Trypanosoma cruzi	FHA domain containing protein, putative	0.001	0.0641	0.1178
Onchocerca volvulus	Protein ultraspiracle homolog	0.001	0.0699	0.1878
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.001	0.0699	0.1084
Plasmodium falciparum	replication factor C subunit 1, putative	0.001	0.0641	0.1178
Trypanosoma cruzi	BRCA1 C Terminus (BRCT) domain containing protein, putative	0.001	0.0641	0.1178
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	1	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.544	0.544
Onchocerca volvulus		0.0023	0.372	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0016	0.2107	0.3269
Brugia malayi	nuclear hormone receptor	0.001	0.0699	0.0699
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.001	0.0699	0.0699
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.001	0.0699	0.0699
Loa Loa (eye worm)	steroid hormone receptor	0.001	0.0699	0.0699
Entamoeba histolytica	acyl-coA synthetase, putative	0.0023	0.372	0.5772
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.001	0.0699	0.1084
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.372	0.372
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.001	0.0699	0.0699
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.001	0.0699	0.0699
Trichomonas vaginalis	conserved hypothetical protein	0.001	0.0641	1
Entamoeba histolytica	Activator 1 140 kDa subunit, putative	0.001	0.0641	0.0994
Trypanosoma cruzi	hypothetical protein, conserved	0.001	0.0641	0.1178
Echinococcus granulosus	ecdysone induced protein 78C	0.001	0.0699	0.1084
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0699	0.1084
Echinococcus multilocularis	replication factor c subunit 1	0.001	0.0641	0.0994
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.001	0.0699	0.1084
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.2107	0.2107
Loa Loa (eye worm)	hypothetical protein	0.0017	0.2389	0.2389
Echinococcus multilocularis	GPCR, family 2	0.0016	0.2107	0.3269

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	11.2202 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference

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: CHEMBL2138781
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Bibliographic References

No literature references available for this target.

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Detailed information for compound 818039