TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 558.622 | Formula: C32H34N2O7
H donors: 1 H acceptors: 6 LogP: 3.65 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: O=C1OCC(=C1)/C=C/[C@]1(C)C2CCC=C([C@]2(C)[C@H]([C@@H]([C@]1(C)O)OC(=O)c1cccnc1)OC(=O)c1cccnc1)C
InChi: 1S/C32H34N2O7/c1-20-8-5-11-24-30(2,13-12-21-16-25(35)39-19-21)32(4,38)27(41-29(37)23-10-7-15-34-18-23)26(31(20,24)3)40-28(36)22-9-6-14-33-17-22/h6-10,12-18,24,26-27,38H,5,11,19H2,1-4H3/b13-12+/t24?,26-,27-,30+,31-,32-/m0/s1
InChiKey: CFCKNUOZCOKYOO-ZMZTVVIBSA-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
Brugia malayi	RNA recognition motif domain containing protein	0.0126	0.3541	0.4665
Brugia malayi	RNA binding protein	0.0126	0.3541	0.4665
Brugia malayi	chromobox protein homolog 3	0.0039	0.0311	0.0251
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0423	0.0569
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.0709	0.0794
Onchocerca volvulus		0.0042	0.0423	0.6823
Loa Loa (eye worm)	heterochromatin protein 1	0.007	0.1439	0.1933
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0159	0.4733	0.5156
Schistosoma mansoni	tar DNA-binding protein	0.0126	0.3541	0.6201
Trichomonas vaginalis	penicillin-binding protein, putative	0.0042	0.0423	0.0995
Mycobacterium leprae	conserved hypothetical protein	0.0042	0.0423	0.5
Brugia malayi	beta-lactamase family protein	0.0042	0.0423	0.0404
Toxoplasma gondii	hypothetical protein	0.0049	0.0667	0.0746
Brugia malayi	hypothetical protein	0.0036	0.0198	0.0096
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0052	0.0779	0.0371
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0423	0.0569
Mycobacterium ulcerans	hypothetical protein	0.0159	0.4733	1
Onchocerca volvulus		0.0042	0.0423	0.6823
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.0423	0.0995
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0042	0.0437	0.0014
Loa Loa (eye worm)	TAR-binding protein	0.0126	0.3541	0.4757
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0311	0.0418
Loa Loa (eye worm)	hypothetical protein	0.005	0.0709	0.0952
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0131	0.3689	0.7577
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0301	1	1
Entamoeba histolytica	hypothetical protein	0.0036	0.0198	0.5
Loa Loa (eye worm)	hypothetical protein	0.0232	0.7443	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.0709	0.0952
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0423	0.0569
Mycobacterium leprae	Probable lipase LipE	0.0042	0.0423	0.5
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0047	0.062	0.0673
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0143	0.4138	0.3879
Schistosoma mansoni	tar DNA-binding protein	0.0126	0.3541	0.6201
Onchocerca volvulus		0.0042	0.0423	0.6823
Echinococcus granulosus	survival motor neuron protein 1	0.0232	0.7443	1
Trichomonas vaginalis	esterase, putative	0.0042	0.0423	0.0995
Brugia malayi	beta-lactamase family protein	0.0042	0.0423	0.0404
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0042	0.0423	0.0311
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0131	0.3689	0.4819
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0198	0.0127
Schistosoma mansoni	hypothetical protein	0.0036	0.0198	0.0127
Echinococcus multilocularis	tar DNA binding protein	0.0126	0.3541	0.4614
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.0423	0.0995
Schistosoma mansoni	survival motor neuron protein	0.0047	0.062	0.0895
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0423	0.0569
Toxoplasma gondii	aldehyde dehydrogenase	0.0131	0.3689	1
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0131	0.3689	0.4819
Plasmodium vivax	hypothetical protein, conserved	0.0042	0.0423	0.5
Trichomonas vaginalis	chromobox protein, putative	0.007	0.1439	1
Entamoeba histolytica	hypothetical protein	0.0036	0.0198	0.5
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0042	0.0437	0.0014
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0143	0.4138	0.3879
Echinococcus granulosus	chromobox protein 1	0.007	0.1439	0.1713
Echinococcus granulosus	chromobox protein 1	0.007	0.1439	0.1713
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0423	0.0569
Schistosoma mansoni	hypothetical protein	0.0183	0.5632	1
Schistosoma mansoni	chromobox protein	0.007	0.1439	0.2383
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0042	0.0437	0.0014
Schistosoma mansoni	chromobox protein	0.007	0.1439	0.2383
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0131	0.3689	0.7577
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0301	1	1
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0131	0.3689	0.3907
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0131	0.3689	0.341
Echinococcus multilocularis	geminin	0.0183	0.5632	0.75
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0039	0.0311	0.5013
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0423	0.0569
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0042	0.0423	0.0569
Echinococcus multilocularis	survival motor neuron protein 1	0.0232	0.7443	1
Trichomonas vaginalis	chromobox protein, putative	0.0042	0.042	0.0969
Schistosoma mansoni	aldehyde dehydrogenase	0.0131	0.3689	0.647
Brugia malayi	beta-lactamase	0.0042	0.0423	0.0404
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0042	0.0423	0.0404
Echinococcus multilocularis	chromobox protein 1	0.007	0.1439	0.1713
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0128	0.0171
Schistosoma mansoni	tar DNA-binding protein	0.0126	0.3541	0.6201
Onchocerca volvulus		0.0047	0.062	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0042	0.0423	0.0995
Echinococcus granulosus	geminin	0.0183	0.5632	0.75
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.0423	0.0537
Schistosoma mansoni	aldehyde dehydrogenase	0.0131	0.3689	0.647
Echinococcus granulosus	tar DNA binding protein	0.0126	0.3541	0.4614
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.0423	0.0537
Entamoeba histolytica	hypothetical protein	0.0036	0.0198	0.5
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0269	0.8783	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0126	0.3541	0.4757
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0131	0.3689	0.7577
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0042	0.042	0.6774
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.0709	0.0794
Trichomonas vaginalis	chromobox protein, putative	0.007	0.1439	1
Entamoeba histolytica	hypothetical protein	0.0036	0.0198	0.5
Brugia malayi	Heterochromatin protein 1	0.007	0.1439	0.1793
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0143	0.4138	0.3879
Echinococcus granulosus	beta LACTamase domain containing family member	0.0042	0.0423	0.0311
Loa Loa (eye worm)	beta-lactamase	0.0042	0.0423	0.0569
Loa Loa (eye worm)	RNA binding protein	0.0126	0.3541	0.4757
Echinococcus multilocularis	chromobox protein 1	0.007	0.1439	0.1713
Trichomonas vaginalis	chromobox protein, putative	0.0042	0.042	0.0969
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.0423	0.0995
Brugia malayi	TAR-binding protein	0.0126	0.3541	0.4665
Schistosoma mansoni	hypothetical protein	0.0047	0.062	0.0895
Brugia malayi	hypothetical protein	0.0232	0.7443	1
Schistosoma mansoni	tar DNA-binding protein	0.0126	0.3541	0.6201
Schistosoma mansoni	tar DNA-binding protein	0.0126	0.3541	0.6201
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0042	0.0437	0.0014
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0301	1	1
Schistosoma mansoni	hypothetical protein	0.0183	0.5632	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 26.3 uM	Inhibition of LPS-induced nitric oxide production in mouse RAW264.7 cells after 24 hrs by Griess reaction	ChEMBL.	26331882

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: CHEMBL3608471

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1938287