TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 414.52 | Formula: C22H31FN6O
H donors: 4 H acceptors: 3 LogP: 4.16 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CCCCNc1ncc(c(n1)NC[C@@H]1CC[C@H](CC1)N)C(=O)Nc1ccc(cc1)F
InChi: 1S/C22H31FN6O/c1-2-3-12-25-22-27-14-19(21(30)28-18-10-6-16(23)7-11-18)20(29-22)26-13-15-4-8-17(24)9-5-15/h6-7,10-11,14-15,17H,2-5,8-9,12-13,24H2,1H3,(H,28,30)(H2,25,26,27,29)/t15-,17-
InChiKey: WRYYRMHEPCBQIZ-JCNLHEQBSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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	AXL receptor 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
Echinococcus granulosus	Down syndrome cell adhesion molecule	0.0017	0.1612	0.1612
Echinococcus multilocularis	roundabout 2	0.0021	0.2571	0.2571
Loa Loa (eye worm)	UNCoordinated family member	0.0014	0.0632	0.0632
Loa Loa (eye worm)	CAMK protein kinase	0.0017	0.1591	0.1591
Brugia malayi	Fibronectin type III domain containing protein	0.0025	0.3637	0.3207
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0021	0.2571	0.2069
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	1	1
Echinococcus multilocularis	receptor type tyrosine protein phosphatase F	0.0021	0.2571	0.2571
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0632	0.0632
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0015	0.098	0.098
Schistosoma mansoni	titin	0.0017	0.1591	0.1591
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	1	1
Echinococcus multilocularis	anosmin 1	0.0014	0.0632	0.0632
Trypanosoma cruzi	Fibronectin type III domain containing protein, putative	0.0014	0.0632	0.5
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0632	0.0632
Schistosoma mansoni	receptor protein tyrosine phosphatase	0.0014	0.0632	0.0632
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0632	0.0632
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0017	0.1612	0.1612
Schistosoma mansoni	hypothetical protein	0.0014	0.0632	0.0632
Echinococcus granulosus	neuroglian	0.0021	0.2571	0.2571
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0632	0.0632
Echinococcus granulosus	neuroglian	0.0015	0.0959	0.0959
Loa Loa (eye worm)	lethal protein 805	0.0014	0.0632	0.0632
Echinococcus multilocularis	fibronectin type III domain-containing protein	0.0014	0.0632	0.0632
Echinococcus multilocularis	Phosphotidylinositol phosphatase PTPRQ	0.0014	0.0632	0.0632
Echinococcus multilocularis	neuroglian	0.0021	0.2571	0.2571
Schistosoma mansoni	cell adhesion molecule	0.0028	0.4616	0.4616
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0632	0.0632
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0017	0.1591	0.1591
Loa Loa (eye worm)	hypothetical protein	0.0018	0.1939	0.1939
Loa Loa (eye worm)	projectin	0.0017	0.1591	0.1591
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0017	0.1591	0.1591
Leishmania major	hypothetical protein, conserved	0.0014	0.0632	0.5
Schistosoma mansoni	factor for adipocyte differentiation	0.0014	0.0632	0.0632
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0632	0.0632
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	1	1
Schistosoma mansoni	titin	0.0017	0.1591	0.1591
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0019	0.2049	0.2049
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0017	0.1591	0.1024
Schistosoma mansoni	factor for adipocyte differentiation	0.0014	0.0632	0.0632
Schistosoma mansoni	cell adhesion molecule	0.0017	0.1591	0.1591
Loa Loa (eye worm)	hypothetical protein	0.0025	0.3637	0.3637
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0632	0.0632
Onchocerca volvulus		0.0017	0.1591	1
Brugia malayi	protein unc-22	0.0017	0.1591	0.1024
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0017	0.1612	0.1046
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0017	0.1591	0.1024
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0021	0.2571	0.2069
Onchocerca volvulus		0.0017	0.1591	1
Schistosoma mansoni	nephrin	0.0028	0.4596	0.4596
Echinococcus granulosus	Netrin receptor DCC	0.0014	0.0632	0.0632
Echinococcus granulosus	nephrin	0.0017	0.1591	0.1591
Schistosoma mansoni	cell adhesion molecule	0.0017	0.1591	0.1591
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	1	1
Echinococcus granulosus	anosmin 1	0.0014	0.0632	0.0632
Schistosoma mansoni	cell adhesion molecule	0.0021	0.2571	0.2571
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0017	0.1591	0.1024
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0021	0.2571	0.2571
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0017	0.1591	0.1591
Echinococcus multilocularis	cell adhesion molecule	0.0014	0.0632	0.0632
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0014	0.0632	0.0632
Echinococcus multilocularis	Fibronectin, type III	0.0014	0.0632	0.0632
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0632	0.0632
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0632	0.0632
Echinococcus granulosus	cell adhesion molecule	0.0014	0.0632	0.0632
Echinococcus granulosus	Phosphotidylinositol phosphatase PTPRQ	0.0014	0.0632	0.0632
Echinococcus multilocularis	titin	0.0014	0.0632	0.0632
Schistosoma mansoni	tyrosine kinase	0.0011	0.0003	0.0003
Schistosoma mansoni	hypothetical protein	0.0017	0.1591	0.1591
Loa Loa (eye worm)	hypothetical protein	0.0017	0.1591	0.1591
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0017	0.1591	0.1591
Echinococcus multilocularis	titin	0.0017	0.1591	0.1591
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0632	0.0632
Echinococcus multilocularis	Netrin receptor DCC	0.0014	0.0632	0.0632
Echinococcus multilocularis	Fibronectin type III domain containing protein	0.0014	0.0632	0.0632
Loa Loa (eye worm)	hypothetical protein	0.0025	0.3637	0.3637
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0014	0.0632	0.0632
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0018	0.1701	0.1701
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0025	0.3637	0.3207
Echinococcus granulosus	EG95	0.0014	0.0632	0.0632
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0017	0.1591	0.1024
Schistosoma mansoni	titin	0.0014	0.0632	0.0632
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0021	0.2571	0.2571
Echinococcus granulosus	roundabout 2	0.0021	0.2571	0.2571
Schistosoma mansoni	hemicentin	0.0017	0.1591	0.1591
Schistosoma mansoni	nephrin	0.0021	0.2571	0.2571
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0017	0.1591	0.1024
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0017	0.1591	0.1591
Echinococcus multilocularis	anosmin 1	0.0014	0.0632	0.0632
Loa Loa (eye worm)	fibronectin type III domain-containing protein	0.0014	0.0632	0.0632
Onchocerca volvulus		0.0017	0.1591	1
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0632	0.0632
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0021	0.2571	0.2571
Echinococcus granulosus	Phosphotidylinositol phosphatase PTPRQ	0.0014	0.0632	0.0632
Schistosoma mansoni	serine/threonine protein kinase	0.0017	0.1591	0.1591
Echinococcus multilocularis	receptor type tyrosine protein phosphatase zeta	0.0014	0.0632	0.0632
Echinococcus granulosus	G1Y162 protein	0.0014	0.0632	0.0632
Brugia malayi	hypothetical protein	0.0025	0.3637	0.3207
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0014	0.0632	0.0632
Schistosoma mansoni	myosin-binding protein-related	0.0017	0.1591	0.1591
Schistosoma mansoni	cell adhesion molecule	0.0021	0.2571	0.2571
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0632	0.0632
Schistosoma mansoni	protein tyrosine phosphatase	0.0014	0.0632	0.0632
Loa Loa (eye worm)	fibronectin type III domain-containing protein	0.0014	0.0632	0.0632
Loa Loa (eye worm)	hypothetical protein	0.0021	0.2571	0.2571
Echinococcus multilocularis	contactin neuroglian septate junction protein	0.0021	0.2571	0.2571
Echinococcus granulosus	Fibronectin type III domain containing protein	0.0014	0.0632	0.0632
Loa Loa (eye worm)	hypothetical protein	0.0015	0.098	0.098
Schistosoma mansoni	tripartite motif protein trim9	0.0014	0.0632	0.0632
Schistosoma mansoni	ephrin receptor	0.0018	0.1701	0.1701
Schistosoma mansoni	factor for adipocyte differentiation	0.0014	0.0632	0.0632
Schistosoma mansoni	neuroglian	0.0021	0.2571	0.2571
Loa Loa (eye worm)	fibronectin type III domain-containing protein	0.0014	0.0632	0.0632
Loa Loa (eye worm)	fibronectin type III domain-containing protein	0.0014	0.0632	0.0632
Trypanosoma cruzi	Fibronectin type III domain containing protein, putative	0.0014	0.0632	0.5
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0017	0.1591	0.1024
Echinococcus granulosus	roundabout 2	0.0032	0.5575	0.5575
Loa Loa (eye worm)	hypothetical protein	0.0025	0.3637	0.3637
Echinococcus granulosus	twitchin	0.0015	0.0959	0.0959
Echinococcus multilocularis	Down syndrome cell adhesion molecule	0.0017	0.1612	0.1612
Echinococcus granulosus	titin	0.0017	0.1591	0.1591
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0021	0.2571	0.2069
Trypanosoma cruzi	hypothetical protein, conserved	0.0014	0.0632	0.5
Echinococcus multilocularis	Netrin receptor DCC	0.0014	0.0632	0.0632
Echinococcus granulosus	roundabout 2	0.0021	0.2571	0.2571
Echinococcus granulosus	Fibronectin type III	0.0014	0.0632	0.0632
Loa Loa (eye worm)	myotactin form A	0.0014	0.0632	0.0632
Loa Loa (eye worm)	hypothetical protein	0.0017	0.1591	0.1591
Echinococcus granulosus	Netrin receptor DCC	0.0014	0.0632	0.0632
Echinococcus multilocularis	Receptor type tyrosine protein phosphatase O	0.0014	0.0632	0.0632
Schistosoma mansoni	hypothetical protein	0.0014	0.0632	0.0632
Loa Loa (eye worm)	hypothetical protein	0.0018	0.1939	0.1939
Trypanosoma brucei	Fibronectin type III domain containing protein, putative	0.0014	0.0632	0.5
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0049	1	1
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0632	0.0632
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0017	0.1591	0.1024
Echinococcus granulosus	receptor type tyrosine protein phosphatase zeta	0.0014	0.0632	0.0632
Echinococcus multilocularis	roundabout 2	0.0032	0.5575	0.5575
Echinococcus granulosus	usherin	0.0014	0.0632	0.0632
Echinococcus granulosus	anosmin 1	0.0014	0.0632	0.0632
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0018	0.1701	0.1701
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	1	1
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0019	0.2049	0.1512
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0632	0.0632
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	1	1
Echinococcus multilocularis	neuroglian	0.0015	0.0959	0.0959
Echinococcus granulosus	anosmin 1	0.0014	0.0632	0.0632
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0021	0.2571	0.2571
Echinococcus multilocularis	roundabout 2	0.0021	0.2571	0.2571
Echinococcus granulosus	fibronectin type III domain-containing protein	0.0014	0.0632	0.0632
Echinococcus multilocularis	transfer RNA-Phe	0.0017	0.1591	0.1591
Echinococcus granulosus	contactin	0.0021	0.2571	0.2571
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0014	0.0632	0.0632
Echinococcus granulosus	titin	0.0017	0.1591	0.1591
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0021	0.2571	0.2571
Echinococcus multilocularis	anosmin 1	0.0014	0.0632	0.0632
Echinococcus multilocularis	usherin	0.0014	0.0632	0.0632
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0632	0.0632
Echinococcus multilocularis	receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type	0.0014	0.0632	0.0632
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0021	0.2571	0.2571

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.04 uM	Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay	ChEMBL.	24219778
IC50 (binding)	= 0.9 uM	Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay	ChEMBL.	24219778
IC50 (binding)	= 2 uM	Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay	ChEMBL.	24219778

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: CHEMBL3093764

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 1822739