TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 623.74 | Formula: C33H45N5O7
H donors: 3 H acceptors: 6 LogP: 1.37 Rotable bonds: 18
Rule of 5 violations (Lipinski): 2
SMILES: CCCCCCOC(=O)N1CCN(CC1)C(=O)[C@@H](NC(=O)c1cc(OC2CCNCC2)cc(n1)c1ccccc1)CCC(=O)O
InChi: 1S/C33H45N5O7/c1-2-3-4-8-21-44-33(43)38-19-17-37(18-20-38)32(42)27(11-12-30(39)40)36-31(41)29-23-26(45-25-13-15-34-16-14-25)22-28(35-29)24-9-6-5-7-10-24/h5-7,9-10,22-23,25,27,34H,2-4,8,11-21H2,1H3,(H,36,41)(H,39,40)/t27-/m0/s1
InChiKey: VHXJWUYBJBCMGM-MHZLTWQESA-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	purinergic receptor P2Y, G-protein coupled, 12	Starlite/ChEMBL	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
Onchocerca volvulus		0.0032	0.2997	1
Brugia malayi	hypothetical protein	0.0042	0.4867	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.2321	0.7744
Brugia malayi	intermediate filament protein	0.0032	0.2997	0.5815
Loa Loa (eye worm)	hypothetical protein	0.0021	0.1078	0.3595
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0028	0.2321	0.1394
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0028	0.2321	0.1583
Plasmodium vivax	acyl-CoA synthetase, putative	0.0021	0.1078	0.5
Loa Loa (eye worm)	hypothetical protein	0.0032	0.2997	1
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0071	1	1
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0028	0.2321	0.1394
Echinococcus multilocularis	lamin dm0	0.0032	0.2997	0.2925
Entamoeba histolytica	hypothetical protein	0.0042	0.4867	1
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0071	1	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0028	0.2321	0.1394
Loa Loa (eye worm)	hypothetical protein	0.0021	0.1078	0.3595
Loa Loa (eye worm)	intermediate filament protein	0.0032	0.2997	1
Entamoeba histolytica	hypothetical protein	0.0042	0.4867	1
Schistosoma mansoni	transcription factor LCR-F1	0.0042	0.4867	0.2669
Schistosoma mansoni	aldehyde dehydrogenase	0.0071	1	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0071	1	1
Onchocerca volvulus		0.0032	0.2997	1
Echinococcus granulosus	intermediate filament protein	0.0032	0.2997	0.2925
Echinococcus multilocularis	lamin	0.0032	0.2997	0.2925
Loa Loa (eye worm)	hypothetical protein	0.0031	0.2895	0.9658
Loa Loa (eye worm)	hypothetical protein	0.0028	0.2321	0.7744
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0071	1	1
Mycobacterium ulcerans	hypothetical protein	0.0028	0.2321	0.1394
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0017	0.0399	0.1333
Loa Loa (eye worm)	hypothetical protein	0.0028	0.2321	0.7744
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.2321	0.1394
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0071	1	1
Brugia malayi	AMP-binding enzyme family protein	0.0028	0.2321	0.4302
Entamoeba histolytica	hypothetical protein	0.0042	0.4867	1
Brugia malayi	AMP-binding enzyme family protein	0.0028	0.2321	0.4302
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.2321	0.1394
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0028	0.2321	0.5
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0028	0.2321	0.5
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0102	0.0342
Echinococcus multilocularis	musashi	0.0032	0.2997	0.2925
Schistosoma mansoni	hypothetical protein	0.0042	0.4867	0.2669
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0071	1	1
Brugia malayi	Intermediate filament tail domain containing protein	0.0032	0.2997	0.5815
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0028	0.2321	0.1583
Plasmodium falciparum	acyl-CoA synthetase	0.0021	0.1078	0.5
Brugia malayi	AMP-binding enzyme family protein	0.0028	0.2321	0.4302
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0028	0.2321	0.1394
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0021	0.1078	0.5
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0071	1	1
Toxoplasma gondii	aldehyde dehydrogenase	0.0071	1	0.5
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0032	0.2997	1
Echinococcus granulosus	lamin	0.0032	0.2997	0.2925
Loa Loa (eye worm)	hypothetical protein	0.0021	0.1078	0.3595
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.2321	0.1394
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0042	0.4867	0.4813
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0042	0.4867	0.4813
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0021	0.1078	0.022
Entamoeba histolytica	hypothetical protein	0.0042	0.4867	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.1078	0.3595
Loa Loa (eye worm)	hypothetical protein	0.0021	0.1078	0.3595
Echinococcus granulosus	lamin dm0	0.0032	0.2997	0.2925

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 9.4 nM	Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells	ChEMBL.	20141147

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: CHEMBL592671

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1093766