TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 337.422 | Formula: C18H23N7
H donors: 2 H acceptors: 4 LogP: 1.61 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CNc1ncc2c(n1)n(CC1CCC(CC1)N)nc2c1cccnc1
InChi: 1S/C18H23N7/c1-20-18-22-10-15-16(13-3-2-8-21-9-13)24-25(17(15)23-18)11-12-4-6-14(19)7-5-12/h2-3,8-10,12,14H,4-7,11,19H2,1H3,(H,20,22,23)
InChiKey: RJSUQBZTJGZMTH-UHFFFAOYSA-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	AXL receptor tyrosine kinase	Starlite/ChEMBL	References
Homo sapiens	MER proto-oncogene, tyrosine kinase	Starlite/ChEMBL	References
Homo sapiens	TYRO3 protein 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
Loa Loa (eye worm)	hypothetical protein	0.0025	0.6078	1
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0021	0.3922	0.3922
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0015	0.0703	0.0703
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0703	0.1156
Echinococcus granulosus	roundabout 2	0.0021	0.3922	0.3922
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0021	0.3922	0.6452
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0017	0.194	0.3192
Schistosoma mansoni	cell adhesion molecule	0.0028	0.806	1
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0019	0.2866	0.4715
Schistosoma mansoni	myosin-binding protein-related	0.0017	0.194	0.2407
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0017	0.194	0.3192
Echinococcus multilocularis	roundabout 2	0.0021	0.3922	0.3922
Echinococcus multilocularis	neuroglian	0.0021	0.3922	0.3922
Brugia malayi	protein unc-22	0.0017	0.194	0.3192
Loa Loa (eye worm)	hypothetical protein	0.0018	0.2643	0.4349
Echinococcus multilocularis	transfer RNA-Phe	0.0017	0.194	0.194
Echinococcus granulosus	titin	0.0017	0.194	0.194
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0017	0.1982	0.326
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0017	0.194	0.3192
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0021	0.3922	0.3922
Schistosoma mansoni	cell adhesion molecule	0.0017	0.194	0.2407
Schistosoma mansoni	hemicentin	0.0017	0.194	0.2407
Echinococcus granulosus	roundabout 2	0.0021	0.3922	0.3922
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0021	0.3922	0.6452
Echinococcus multilocularis	neuroglian	0.0015	0.0662	0.0662
Loa Loa (eye worm)	CAMK protein kinase	0.0017	0.194	0.3192
Schistosoma mansoni	hypothetical protein	0.0017	0.194	0.2407
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0017	0.194	0.3192
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0017	0.194	0.3192
Trypanosoma brucei	Fibronectin type III domain containing protein, putative	0.0014	0	0.5
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0021	0.3922	0.6452
Loa Loa (eye worm)	hypothetical protein	0.0025	0.6078	1
Onchocerca volvulus		0.0017	0.194	1
Echinococcus multilocularis	contactin neuroglian septate junction protein	0.0021	0.3922	0.3922
Echinococcus granulosus	neuroglian	0.0021	0.3922	0.3922
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0018	0.2163	0.2163
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0017	0.194	0.3192
Loa Loa (eye worm)	hypothetical protein	0.0021	0.3922	0.6452
Loa Loa (eye worm)	hypothetical protein	0.0017	0.194	0.3192
Echinococcus granulosus	nephrin	0.0017	0.194	0.194
Echinococcus granulosus	titin	0.0017	0.194	0.194
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0017	0.194	0.3192
Brugia malayi	hypothetical protein	0.0025	0.6078	1
Schistosoma mansoni	ephrin receptor	0.0018	0.2163	0.2684
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0017	0.194	0.3192
Echinococcus multilocularis	Down syndrome cell adhesion molecule	0.0017	0.1982	0.1982
Echinococcus multilocularis	receptor type tyrosine protein phosphatase F	0.0021	0.3922	0.3922
Schistosoma mansoni	nephrin	0.0028	0.8018	0.9949
Brugia malayi	Fibronectin type III domain containing protein	0.0025	0.6078	1
Leishmania major	hypothetical protein, conserved	0.0014	0	0.5
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0017	0.194	0.3192
Schistosoma mansoni	nephrin	0.0021	0.3922	0.4866
Echinococcus multilocularis	titin	0.0017	0.194	0.194
Loa Loa (eye worm)	hypothetical protein	0.0018	0.2643	0.4349
Echinococcus granulosus	contactin	0.0021	0.3922	0.3922
Echinococcus granulosus	neuroglian	0.0015	0.0662	0.0662
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0017	0.194	0.3192
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0017	0.194	0.3192
Echinococcus multilocularis	roundabout 2	0.0032	1	1
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0017	0.194	0.194
Loa Loa (eye worm)	hypothetical protein	0.0017	0.194	0.3192
Trypanosoma cruzi	Fibronectin type III domain containing protein, putative	0.0014	0	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0017	0.194	0.2407
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0021	0.3922	0.4866
Loa Loa (eye worm)	projectin	0.0017	0.194	0.3192
Trypanosoma cruzi	Fibronectin type III domain containing protein, putative	0.0014	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0025	0.6078	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0014	0	0.5
Echinococcus multilocularis	roundabout 2	0.0021	0.3922	0.3922
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0019	0.2866	0.4715
Schistosoma mansoni	cell adhesion molecule	0.0021	0.3922	0.4866
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0021	0.3922	0.6452
Echinococcus granulosus	Down syndrome cell adhesion molecule	0.0017	0.1982	0.1982
Onchocerca volvulus		0.0017	0.194	1
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0021	0.3922	0.3922
Schistosoma mansoni	cell adhesion molecule	0.0021	0.3922	0.4866
Schistosoma mansoni	neuroglian	0.0021	0.3922	0.4866
Onchocerca volvulus		0.0017	0.194	1
Schistosoma mansoni	titin	0.0017	0.194	0.2407
Schistosoma mansoni	titin	0.0017	0.194	0.2407
Echinococcus granulosus	twitchin	0.0015	0.0662	0.0662
Schistosoma mansoni	cell adhesion molecule	0.0017	0.194	0.2407
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0018	0.2163	0.2163
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0021	0.3922	0.6452
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0017	0.1982	0.326
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0025	0.6078	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.53 uM	Inhibition of Mer expressed in Escherichia coli BL21 (DE3) cells using EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay	ChEMBL.	22662287
IC50 (binding)	= 0.75 uM	Inhibition of Axl using KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay	ChEMBL.	22662287
IC50 (binding)	= 5.4 uM	Inhibition of Tyro3 using EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay	ChEMBL.	22662287

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: CHEMBL2036789

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 1666858