TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 665.737 | Formula: C33H43N7O8
H donors: 8 H acceptors: 7 LogP: 0.2 Rotable bonds: 22
Rule of 5 violations (Lipinski): 3
SMILES: OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)OCc1ccccc1)C)Cc1c[nH]c2c1cccc2)C(C)C)CC(=O)N)N
InChi: 1S/C33H43N7O8/c1-18(2)28(40-31(45)26(14-27(35)42)38-29(43)23(34)16-41)32(46)39-25(13-21-15-36-24-12-8-7-11-22(21)24)30(44)37-19(3)33(47)48-17-20-9-5-4-6-10-20/h4-12,15,18-19,23,25-26,28,36,41H,13-14,16-17,34H2,1-3H3,(H2,35,42)(H,37,44)(H,38,43)(H,39,46)(H,40,45)/t19-,23-,25-,26-,28-/m0/s1
InChiKey: YLKKGKFXUDRSAO-HZXANJHJSA-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
Gallus gallus	Myosin light chain kinase, smooth muscle	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	serine:threonine protein kinase	Get druggable targets OG5_133428	All targets in OG5_133428
Echinococcus multilocularis	serine:threonine protein kinase	Get druggable targets OG5_133428	All targets in OG5_133428
Echinococcus granulosus	myosin light chain kinase smooth muscle	Get druggable targets OG5_133428	All targets in OG5_133428
Echinococcus multilocularis	myosin light chain kinase, smooth muscle	Get druggable targets OG5_133428	All targets in OG5_133428

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	0.0034	0.0924	1
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0008	0.001	0.0105
Schistosoma mansoni	serine/threonine protein kinase	0.0008	0.001	0.0105
Trypanosoma brucei	Eukaryotic initiation factor 4A-1	0.0034	0.0924	0.5
Entamoeba histolytica	DEAD/DEAH box helicase, putative	0.0034	0.0924	0.5
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0034	0.0924	1
Brugia malayi	protein unc-22	0.0008	0.001	0.0105
Echinococcus multilocularis	eukaryotic initiation factor 4A	0.0034	0.0924	0.0924
Mycobacterium tuberculosis	Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog)	0.0034	0.0924	0.5
Echinococcus multilocularis	titin	0.0008	0.001	0.001
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0034	0.0924	0.5
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0034	0.0924	0.5
Toxoplasma gondii	eukaryotic initiation factor-4A, putative	0.0034	0.0924	0.5
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0008	0.001	0.0105
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0008	0.001	0.0105
Echinococcus granulosus	serine:threonine protein kinase	0.0294	1	1
Onchocerca volvulus		0.0008	0.001	0.0105
Plasmodium vivax	RNA helicase-1, putative	0.0034	0.0924	0.5
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0034	0.0924	1
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0034	0.0924	0.5
Echinococcus multilocularis	myosin light chain kinase, smooth muscle	0.0294	1	1
Schistosoma mansoni	titin	0.0008	0.001	0.0105
Leishmania major	eukaryotic initiation factor 4a, putative	0.0034	0.0924	0.5
Echinococcus granulosus	eukaryotic initiation factor 4A III	0.0034	0.0924	0.0924
Echinococcus granulosus	titin	0.0008	0.001	0.001
Brugia malayi	eukaryotic initiation factor 4A	0.0034	0.0924	1
Echinococcus granulosus	titin	0.0008	0.001	0.001
Leishmania major	eukaryotic initiation factor 4a, putative	0.0034	0.0924	0.5
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0034	0.0924	0.5
Echinococcus multilocularis	eukaryotic initiation factor 4A III	0.0034	0.0924	0.0924
Onchocerca volvulus	Eukaryotic initiation factor 4A homolog	0.0034	0.0924	1
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0034	0.0924	0.5
Loa Loa (eye worm)	CAMK protein kinase	0.0008	0.001	0.0105
Echinococcus granulosus	eukaryotic initiation factor 4A	0.0034	0.0924	0.0924
Plasmodium falciparum	eukaryotic initiation factor 4A	0.0034	0.0924	0.5
Treponema pallidum	ATP-dependent RNA helicase	0.0034	0.0924	0.5
Giardia lamblia	Translation initiation factor eIF-4A, putative	0.0034	0.0924	0.5
Echinococcus multilocularis	serine:threonine protein kinase	0.0294	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 6 uM	Inhibition of native form of chicken MLCK (myosin light chain kinase)	ChEMBL.	2308147
IC50 (binding)	= 6 uM	Inhibition of native form of chicken MLCK (myosin light chain kinase)	ChEMBL.	2308147

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

No external resources registered for this compound

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 304849