TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 1230.54 | Formula: C59H103N15O13
H donors: 13 H acceptors: 14 LogP: 4.44 Rotable bonds: 58
Rule of 5 violations (Lipinski): 4
SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCCN)CCCCN)[C@H](CC)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)CCNc1ccc(c2c1non2)[N+](=O)[O-])CNC(=O)CCCCCCCCCCCCCCC
InChi: 1S/C59H103N15O13/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-29-47(75)64-37-45(66-49(77)38-65-48(76)32-36-63-41-30-31-46(74(85)86)53-52(41)72-87-73-53)56(80)70-50(39(3)4)57(81)67-43(27-21-24-34-61)55(79)71-51(40(5)7-2)58(82)68-42(26-20-23-33-60)54(78)69-44(59(83)84)28-22-25-35-62/h30-31,39-40,42-45,50-51,63H,6-29,32-38,60-62H2,1-5H3,(H,64,75)(H,65,76)(H,66,77)(H,67,81)(H,68,82)(H,69,78)(H,70,80)(H,71,79)(H,83,84)/t40-,42-,43-,44-,45-,50-,51-/m0/s1
InChiKey: CQPCNNXVJOCOJA-RLVKOSCQSA-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	palmitoyl-protein thioesterase 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	palmitoyl protein thioesterase 1	Get druggable targets OG5_129289	All targets in OG5_129289
Candida albicans	palmitoyl protein thioesterase similar to C. elegans ppt-1 (F44C4.5)	Get druggable targets OG5_129289	All targets in OG5_129289
Schistosoma mansoni	palmitoyl-protein thioesterase	Get druggable targets OG5_129289	All targets in OG5_129289
Echinococcus granulosus	palmitoyl protein thioesterase 1	Get druggable targets OG5_129289	All targets in OG5_129289
Candida albicans	palmitoyl protein thioesterase similar to C. elegans ppt-1 (F44C4.5)	Get druggable targets OG5_129289	All targets in OG5_129289
Schistosoma japonicum	ko:K01074 palmitoyl-protein thioesterase [EC3.1.2.22], putative	Get druggable targets OG5_129289	All targets in OG5_129289
Loa Loa (eye worm)	palmitoyl-protein thioesterase 1	Get druggable targets OG5_129289	All targets in OG5_129289
Brugia malayi	Palmitoyl-protein thioesterase 1 precursor	Get druggable targets OG5_129289	All targets in OG5_129289

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
Trypanosoma cruzi	cAMP-dependent protein kinase catalytic subunit 2	0.0601	0.2602	0.5
Brugia malayi	hypothetical protein	0.0198	0.0792	0.0444
Trypanosoma cruzi	cAMP-dependent protein kinase catalytic subunit 3	0.0601	0.2602	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0601	0.2602	0.358
Leishmania major	protein kinase A catalytic subunit isoform 2	0.0601	0.2602	0.5
Giardia lamblia	Kinase, AGC PKA	0.0601	0.2602	0.5
Echinococcus multilocularis	cAMP dependent protein kinase catalytic subunit	0.0601	0.2602	0.358
Loa Loa (eye worm)	AGC/DMPK/ROCK protein kinase	0.2247	1	1
Echinococcus granulosus	peripheral plasma membrane protein CASK	0.0031	0.004	0.0054
Trypanosoma cruzi	cAMP-dependent protein kinase catalytic subunit 1	0.0601	0.2602	0.5
Echinococcus multilocularis	dual specificity testis specific protein kinase	0.1639	0.7267	1
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0601	0.2602	0.5
Echinococcus granulosus	rho-associated protein kinase 1	0.0729	0.3177	0.4371
Loa Loa (eye worm)	AGC/PKA protein kinase	0.0601	0.2602	0.2572
Onchocerca volvulus		0.0729	0.3177	1
Echinococcus granulosus	dual specificity testis-specific protein kinase	0.1639	0.7267	1
Schistosoma mansoni	protein kinase	0.1639	0.7267	1
Echinococcus multilocularis	enhancer of mRNA decapping protein 4	0.0591	0.2558	0.352
Schistosoma mansoni	protein kinase	0.1639	0.7267	1
Toxoplasma gondii	AGC kinase	0.0601	0.2602	0.5
Echinococcus multilocularis	cAMP dependent protein kinase catalytic subunit	0.0601	0.2602	0.358
Echinococcus granulosus	palmitoyl protein thioesterase 1	0.0103	0.0364	0.0501
Schistosoma mansoni	palmitoyl-protein thioesterase	0.0031	0.004	0.0054
Trypanosoma brucei	cAMP-dependent protein kinase catalytic subunit 2	0.0601	0.2602	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0601	0.2602	0.5
Toxoplasma gondii	AGC kinase	0.0601	0.2602	0.5
Echinococcus granulosus	enhancer of mRNA decapping protein 4	0.0591	0.2558	0.352
Onchocerca volvulus		0.0719	0.3133	0.9862
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0601	0.2602	0.5
Loa Loa (eye worm)	hypothetical protein	0.0601	0.2602	0.2572
Onchocerca volvulus		0.0198	0.0792	0.2399
Loa Loa (eye worm)	AGC/PKA protein kinase	0.0601	0.2602	0.2572
Echinococcus multilocularis	PKC activated phosphatase 1 inhibitor	0.0198	0.0792	0.109
Echinococcus granulosus	cAMP dependent protein kinase catalytic subunit	0.0601	0.2602	0.358
Schistosoma mansoni	palmitoyl-protein thioesterase	0.0103	0.0364	0.0501
Plasmodium falciparum	cAMP-dependent protein kinase catalytic subunit	0.0601	0.2602	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0601	0.2602	0.358
Schistosoma mansoni	serine/threonine protein kinase	0.0601	0.2602	0.358
Echinococcus multilocularis	peripheral plasma membrane protein CASK	0.0031	0.004	0.0054
Schistosoma mansoni	protein phosphatase 1 inhibitor potentiated by protein kinase C	0.0198	0.0792	0.109
Echinococcus multilocularis	microtubule associated serine:threonine protein	0.0031	0.004	0.0054
Echinococcus multilocularis	cAMP dependent protein kinase catalytic subunit	0.0601	0.2602	0.358
Echinococcus multilocularis	cAMP dependent protein kinase catalytic subunit	0.0601	0.2602	0.358
Loa Loa (eye worm)	hypothetical protein	0.0198	0.0792	0.0756
Echinococcus granulosus	cAMP dependent protein kinase catalytic subunit	0.0601	0.2602	0.358
Schistosoma mansoni	palmitoyl-protein thioesterase	0.0031	0.004	0.0054
Echinococcus granulosus	cAMP dependent protein kinase catalytic subunit	0.0601	0.2602	0.358
Trypanosoma brucei	protein kinase A catalytic subunit, putative	0.0601	0.2602	0.5
Leishmania major	protein kinase A catalytic subunit	0.0601	0.2602	0.5
Leishmania major	protein kinase A catalytic subunit isoform 1	0.0601	0.2602	0.5
Loa Loa (eye worm)	palmitoyl-protein thioesterase 1	0.0103	0.0364	0.0326
Brugia malayi	cAMP-dependent protein kinase catalytic subunit, putative	0.0601	0.2602	0.2322
Schistosoma mansoni	serine/threonine protein kinase	0.0729	0.3177	0.4371
Trypanosoma cruzi	cAMP-dependent protein kinase catalytic subunit 3	0.0601	0.2602	0.5
Schistosoma mansoni	MAGUK homolog	0.0031	0.004	0.0054
Plasmodium vivax	cAMP-dependent protein kinase catalytic subunit, putative	0.0601	0.2602	0.5
Echinococcus granulosus	Microtubule-associated serine/threonine-protein kinase	0.0031	0.004	0.0054
Echinococcus granulosus	PKC activated phosphatase 1 inhibitor	0.0198	0.0792	0.109
Toxoplasma gondii	protein kinase, cAMP-dependent, catalytic chain	0.0601	0.2602	0.5
Echinococcus multilocularis	palmitoyl protein thioesterase 1	0.0103	0.0364	0.0501
Echinococcus multilocularis	rho associated protein kinase	0.0729	0.3177	0.4371
Trypanosoma brucei	cAMP-dependent protein kinase catalytic subunit 1	0.0601	0.2602	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2 uM	Inhibition of PPT1 in human fibroblast/lymphoblast cell lysate using fluorescent-based MUGSP as substrate after 1 to 3 hrs	ChEMBL.	23363020

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: CHEMBL2332876

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 1732484