TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 510.708 | Formula: C31H46N2O4
H donors: 2 H acceptors: 2 LogP: 5.05 Rotable bonds: 3
Rule of 5 violations (Lipinski): 2
SMILES: O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N1CCN(CC1)Cc1ccc2c(c1)OCO2)C)CC[C@]1([C@H]3CC[C@@H]1O)C
InChi: 1S/C31H46N2O4/c1-30-10-9-24-22(23(30)6-8-29(30)35)5-4-21-16-26(34)25(17-31(21,24)2)33-13-11-32(12-14-33)18-20-3-7-27-28(15-20)37-19-36-27/h3,7,15,21-26,29,34-35H,4-6,8-14,16-19H2,1-2H3/t21-,22-,23-,24-,25-,26-,29-,30-,31-/m0/s1
InChiKey: IAOXYOHMYPHVLC-NGZZPPDDSA-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
Echinococcus granulosus	GPCR family 2	0.0017	0.0687	0.132
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0025	0.14	0.5
Echinococcus multilocularis	GPCR, family 2	0.0017	0.0687	0.132
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0069	0.5202	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0011	0.0177	0.0177
Brugia malayi	photoreceptor-specific nuclear receptor	0.0011	0.0177	0.0177
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0011	0.0177	0.0341
Schistosoma mansoni	transcription factor LCR-F1	0.0038	0.2503	0.4811
Echinococcus granulosus	ecdysone induced protein 78C	0.0011	0.0177	0.0341
Brugia malayi	Steroid receptor seven-up type 2	0.0011	0.0177	0.0177
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0052	0.375	0.375
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0861	0.0861
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.14	1
Schistosoma mansoni	retinoic acid receptor RXR	0.0011	0.0177	0.0341
Schistosoma mansoni	hypothetical protein	0.0036	0.2332	0.4483
Brugia malayi	hypothetical protein	0.0038	0.2503	0.2503
Entamoeba histolytica	hypothetical protein	0.0038	0.2503	0.29
Echinococcus multilocularis	FTZ F1 alpha	0.0011	0.0177	0.0341
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0177	0.0177
Schistosoma mansoni	hypothetical protein	0.0017	0.0687	0.132
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0025	0.14	1
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0177	0.0177
Echinococcus granulosus	transcription factor Dp 1	0.004	0.2703	0.5196
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0011	0.0177	0.0341
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0069	0.5202	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0017	0.0687	0.132
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0011	0.0177	0.0341
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0019	0.0861	0.5
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0019	0.0861	0.139
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0069	0.5202	0.5
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0038	0.2503	0.4811
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0011	0.0177	0.0341
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0011	0.0177	0.0341
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0861	0.0861
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0017	0.0687	0.0687
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.14	0.14
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0011	0.0177	0.0177
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0011	0.0177	0.0177
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0011	0.0177	0.0177
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0025	0.14	1
Schistosoma mansoni	coup transcription factor	0.0011	0.0177	0.0341
Schistosoma mansoni	hypothetical protein	0.0017	0.0687	0.132
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0011	0.0177	0.0177
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0011	0.0177	0.0177
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0011	0.0177	0.0341
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0011	0.0177	0.0177
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0011	0.0177	0.0177
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0069	0.5202	0.5202
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0011	0.0177	0.0341
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.14	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0011	0.0177	0.0177
Plasmodium falciparum	acyl-CoA synthetase	0.0019	0.0861	0.5
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0069	0.5202	1
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0025	0.14	1
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0069	0.5202	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0011	0.0177	0.0341
Brugia malayi	nuclear hormone receptor	0.0011	0.0177	0.0177
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0011	0.0177	0.0177
Schistosoma mansoni	thyroid hormone receptor	0.0011	0.0177	0.0341
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0025	0.14	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0017	0.0687	0.132
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0011	0.0177	0.0341
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0687	0.0687
Loa Loa (eye worm)	hypothetical protein	0.0025	0.14	0.14
Plasmodium vivax	acyl-CoA synthetase, putative	0.0019	0.0861	0.5
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0011	0.0177	0.0341
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0011	0.0177	0.0341
Schistosoma mansoni	hypothetical protein	0.0017	0.0687	0.132
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0069	0.5202	0.5202
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0177	0.0177
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0017	0.0687	0.132
Loa Loa (eye worm)	hypothetical protein	0.0025	0.14	0.14
Echinococcus multilocularis	transcription factor Dp 1	0.004	0.2703	0.5196
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0017	0.0687	0.132
Loa Loa (eye worm)	steroid hormone receptor	0.0011	0.0177	0.0177
Brugia malayi	steroid hormone receptor	0.0011	0.0177	0.0177
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0011	0.0177	0.0177
Schistosoma mansoni	hypothetical protein	0.0017	0.0687	0.132
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.14	0.14
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0177	0.0177
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0011	0.0177	0.0177
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0177	0.0177
Onchocerca volvulus		0.0025	0.14	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0011	0.0177	0.0177
Mycobacterium ulcerans	hypothetical protein	0.0025	0.14	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0052	0.375	0.375
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0069	0.5202	0.5
Loa Loa (eye worm)	hypothetical protein	0.0025	0.14	0.14
Entamoeba histolytica	hypothetical protein	0.0038	0.2503	0.29
Echinococcus granulosus	FTZ F1 alpha	0.0011	0.0177	0.0341
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0011	0.0177	0.0177
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.14	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0011	0.0177	0.0177
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0011	0.0177	0.0341
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0011	0.0177	0.0177
Loa Loa (eye worm)	hypothetical protein	0.0052	0.375	0.375
Brugia malayi	ecdysteroid receptor	0.0011	0.0177	0.0177
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0069	0.5202	1
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0177	0.0177
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0861	0.0861
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0861	0.0861
Schistosoma mansoni	hypothetical protein	0.0038	0.2503	0.4811
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0038	0.2503	0.4811
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0177	0.0177
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0011	0.0177	0.0341
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0052	0.375	0.375
Brugia malayi	latrophilin 2 splice variant baaae	0.0036	0.2332	0.2332
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0011	0.0177	0.0341
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0011	0.0177	0.0177
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0069	0.5202	0.5
Entamoeba histolytica	hypothetical protein	0.0038	0.2503	0.29
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0025	0.14	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0861	0.0861
Schistosoma mansoni	RAR-like nuclear receptor	0.0011	0.0177	0.0341
Brugia malayi	nuclear receptor NHR-88	0.0011	0.0177	0.0177
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0011	0.0177	0.0341
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0011	0.0177	0.0341
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0011	0.0177	0.0341
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0011	0.0177	0.0341
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0025	0.14	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0011	0.0177	0.0177
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0025	0.14	1
Entamoeba histolytica	hypothetical protein	0.0038	0.2503	0.29
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0177	0.0177
Schistosoma mansoni	nuclear hormone receptor	0.0011	0.0177	0.0341
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0011	0.0177	0.0177
Brugia malayi	Latrophilin receptor protein 2	0.0017	0.0687	0.0687
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0011	0.0177	0.0177
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0017	0.0687	0.0687
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0011	0.0177	0.0341
Schistosoma mansoni	thyroid hormone receptor	0.0011	0.0177	0.0341
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0011	0.0177	0.0341
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.14	0.14
Echinococcus multilocularis	ecdysone induced protein 78C	0.0011	0.0177	0.0341
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0011	0.0177	0.0341
Brugia malayi	Nuclear hormone receptor-like 1	0.0011	0.0177	0.0177
Loa Loa (eye worm)	hypothetical protein	0.0036	0.2332	0.2332

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= 0 %	Growth inhibition of human HL60 cells at 1 uM after 3 days	ChEMBL.	18375126
Inhibition (functional)	= 26.1 %	Growth inhibition of human HL60 cells at 10 uM after 3 days	ChEMBL.	18375126

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: CHEMBL502469

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 1182548