TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 440.582 | Formula: C24H36N6O2
H donors: 3 H acceptors: 4 LogP: 2.83 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CCCCNc1ncc(c(n1)N[C@@H]1CC[C@H](CC1)O)c1cccc(n1)CN1CCOCC1
InChi: 1S/C24H36N6O2/c1-2-3-11-25-24-26-16-21(23(29-24)28-18-7-9-20(31)10-8-18)22-6-4-5-19(27-22)17-30-12-14-32-15-13-30/h4-6,16,18,20,31H,2-3,7-15,17H2,1H3,(H2,25,26,28,29)/t18-,20-
InChiKey: ZTFAJUAGQGVBCO-KESTWPANSA-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	TYRO3 protein tyrosine kinase	Starlite/ChEMBL	References
Homo sapiens	MER proto-oncogene, tyrosine kinase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	IPR008957,Fibronectin, type III-like fold,domain-containing	Get druggable targets OG5_132328	All targets in OG5_132328

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	Immunoglobulin I-set domain containing protein	0.0015	0.3059	0.4789
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0797	0.0209
Echinococcus multilocularis	roundabout 2	0.0015	0.3059	0.3059
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0015	0.3059	0.4789
Echinococcus granulosus	roundabout 2	0.0015	0.3059	0.3059
Schistosoma mansoni	hemicentin	0.0011	0.0797	0.1023
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.0011	0.0696	0.0894
Echinococcus granulosus	twitchin	0.0015	0.2911	0.2911
Loa Loa (eye worm)	hypothetical protein	0.0019	0.5522	1
Echinococcus multilocularis	transfer RNA-Phe	0.0011	0.0797	0.0797
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0015	0.3059	0.393
Onchocerca volvulus		0.0011	0.0797	0.5
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.0011	0.0696	0.0894
Schistosoma mansoni	myosin-binding protein-related	0.0011	0.0797	0.1023
Onchocerca volvulus		0.0011	0.0797	0.5
Schistosoma mansoni	cell adhesion molecule	0.0011	0.0797	0.1023
Loa Loa (eye worm)	hypothetical protein	0.0018	0.5174	0.928
Echinococcus multilocularis	receptor type tyrosine protein phosphatase F	0.0015	0.3059	0.3059
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0011	0.0844	0.01
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0011	0.0797	0.0209
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0015	0.3059	0.4789
Echinococcus multilocularis	titin	0.0011	0.0797	0.0797
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0015	0.3059	0.3059
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0015	0.3059	0.4898
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0011	0.0797	0.0209
Echinococcus multilocularis	neuroglian	0.0015	0.3059	0.3059
Loa Loa (eye worm)	projectin	0.0011	0.0797	0.0209
Schistosoma mansoni	nephrin	0.0023	0.7737	0.994
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0015	0.3059	0.3059
Echinococcus multilocularis	contactin neuroglian septate junction protein	0.0015	0.3059	0.3059
Schistosoma mansoni	cell adhesion molecule	0.0011	0.0797	0.1023
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0017	0.4377	0.7629
Schistosoma mansoni	titin	0.0011	0.0797	0.1023
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0011	0.0797	0.0797
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0015	0.3059	0.3059
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0015	0.2958	0.2958
Loa Loa (eye worm)	hypothetical protein	0.0019	0.5522	1
Brugia malayi	Fibronectin type III domain containing protein	0.0019	0.5522	1
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0797	0.0209
Schistosoma mansoni	vesicular amine transporter	0.0011	0.0696	0.0894
Schistosoma mansoni	cell adhesion molecule	0.0015	0.3059	0.393
Schistosoma mansoni	neuroglian	0.0015	0.3059	0.393
Echinococcus multilocularis	roundabout 2	0.0015	0.3059	0.3059
Echinococcus multilocularis	neuroglian	0.0015	0.2911	0.2911
Schistosoma mansoni	hypothetical protein	0.0011	0.0797	0.1023
Loa Loa (eye worm)	CAMK protein kinase	0.0011	0.0797	0.0209
Schistosoma mansoni	serine/threonine protein kinase	0.0011	0.0797	0.1023
Echinococcus granulosus	neuroglian	0.0015	0.3059	0.3059
Echinococcus granulosus	roundabout 2	0.0015	0.3059	0.3059
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0011	0.0797	0.0209
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0015	0.3059	0.4898
Echinococcus granulosus	titin	0.0011	0.0797	0.0797
Loa Loa (eye worm)	hypothetical protein	0.0015	0.2958	0.4689
Echinococcus multilocularis	Immunoglobulin	0.0011	0.0696	0.0696
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0019	0.5522	1
Schistosoma mansoni	cell adhesion molecule	0.0015	0.3059	0.393
Echinococcus multilocularis	basement membrane specific heparan sulfate	0.0011	0.0696	0.0696
Echinococcus granulosus	contactin	0.0015	0.3059	0.3059
Schistosoma mansoni	titin	0.0011	0.0797	0.1023
Onchocerca volvulus		0.0011	0.0797	0.5
Echinococcus granulosus	neuroglian	0.0015	0.2911	0.2911
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0017	0.4377	0.7578
Loa Loa (eye worm)	hypothetical protein	0.0018	0.5174	0.928
Echinococcus granulosus	Immunoglobulin	0.0011	0.0696	0.0696
Echinococcus multilocularis	roundabout 2	0.0026	1	1
Echinococcus granulosus	nephrin	0.0011	0.0797	0.0797
Echinococcus multilocularis	Down syndrome cell adhesion molecule	0.0011	0.0844	0.0844
Echinococcus granulosus	defective proboscis extension response	0.0011	0.0696	0.0696
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0011	0.0844	0.0307
Echinococcus granulosus	Down syndrome cell adhesion molecule	0.0011	0.0844	0.0844
Brugia malayi	hypothetical protein	0.0019	0.5522	1
Echinococcus granulosus	titin	0.0011	0.0797	0.0797
Schistosoma mansoni	nephrin	0.0015	0.3059	0.393
Loa Loa (eye worm)	hypothetical protein	0.0015	0.3059	0.4898
Schistosoma mansoni	cell adhesion molecule	0.0023	0.7784	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.5522	1
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0011	0.0797	0.0209
Echinococcus multilocularis	Immunoglobulin	0.0011	0.0696	0.0696

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 18 nM	Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay	ChEMBL.	24195762
IC50 (binding)	= 390 nM	Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay	ChEMBL.	24195762

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: CHEMBL3092789

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 1824091