TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 378.514 | Formula: C22H30N6
H donors: 2 H acceptors: 3 LogP: 3.93 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCCCNc1ncc2c(n1)n(CC1CCC(CC1)N)nc2c1ccccc1
InChi: 1S/C22H30N6/c1-2-3-13-24-22-25-14-19-20(17-7-5-4-6-8-17)27-28(21(19)26-22)15-16-9-11-18(23)12-10-16/h4-8,14,16,18H,2-3,9-13,15,23H2,1H3,(H,24,25,26)
InChiKey: JHLDSSUQVZCRDO-UHFFFAOYSA-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	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
Onchocerca volvulus		0.0113	0.1103	0.1079
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0054	0.0443	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0298	0.0297
Schistosoma mansoni	sodium/chloride dependent transporter	0.0244	0.2565	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0067	0.0067
Toxoplasma gondii	histone lysine-specific demethylase LSD1/BHC110/KDMA1A	0.0054	0.0443	1
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0017	0.0026	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0298	0.0297
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0041	0.0298	0.0297
Chlamydia trachomatis	protoporphyrinogen oxidase	0.0054	0.0443	1
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0054	0.0443	0.5
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0244	0.2565	0.2564
Loa Loa (eye worm)	hypothetical protein	0.0244	0.2565	0.2564
Schistosoma mansoni	nephrin	0.0021	0.0067	0.0161
Echinococcus granulosus	sodium dependent neurotransmitter transporter	0.0041	0.0298	0.0386
Onchocerca volvulus	CoRest homolog	0.091	1	1
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0019	0.0046	0.002
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0019	0.0046	0.0045
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0026	0.0026
Echinococcus multilocularis	neuroglian	0.0021	0.0067	0.0088
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0112	0.0111
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0021	0.0067	0.0088
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0593	0.6467	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0298	0.0297
Echinococcus multilocularis	sodium:chloride dependent neurotransmitter	0.0041	0.0298	0.0391
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0041	0.0298	0.0386
Schistosoma mansoni	metastasis-associated protein 1 (mta1)	0.0026	0.0123	0.038
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0298	0.0297
Brugia malayi	Fibronectin type III domain containing protein	0.0025	0.0112	0.0088
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0298	0.0297
Plasmodium vivax	amine transporter, putative	0.0041	0.0298	0.5468
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0018	0.0031	0.004
Echinococcus multilocularis	rest corepressor (corest) protein	0.0026	0.0123	0.0161
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0054	0.0443	0.0575
Schistosoma mansoni	metastasis-associated protein 1 (mta1)	0.0026	0.0123	0.038
Echinococcus granulosus	SANT DNA binding	0.0026	0.0123	0.0159
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0017	0.0027	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0108	0.1039	0.1039
Echinococcus granulosus	mesoderm induction early response protein 1	0.0026	0.0123	0.0159
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0041	0.0298	0.1069
Schistosoma mansoni	zinc finger protein	0.0026	0.0123	0.0381
Echinococcus granulosus	roundabout 2	0.0032	0.0193	0.025
Onchocerca volvulus		0.0041	0.0298	0.0272
Echinococcus multilocularis		0.0054	0.0443	0.0581
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0041	0.0298	0.0391
Echinococcus granulosus	REST corepressor 3	0.0026	0.0123	0.016
Toxoplasma gondii	histone lysine-specific demethylase	0.0054	0.0443	1
Echinococcus multilocularis	conserved hypothetical protein	0.0697	0.7627	1
Mycobacterium leprae	PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO)	0.0054	0.0443	0.5
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0041	0.0298	0.028
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0054	0.0443	1
Echinococcus granulosus	sodium and chloride dependent glycine	0.0041	0.0298	0.0386
Brugia malayi	SWIRM domain containing protein	0.0113	0.1103	0.1111
Loa Loa (eye worm)	hypothetical protein	0.0884	0.9711	0.9711
Brugia malayi	hypothetical protein	0.0054	0.0443	0.043
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0018	0.0031	0.0041
Onchocerca volvulus		0.0041	0.0298	0.0272
Schistosoma mansoni	sodium-dependent amino acid transporter	0.0041	0.0298	0.1069
Brugia malayi	amine oxidase, flavin-containing family protein	0.006	0.0506	0.0495
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0017	0.0026	0.0026
Brugia malayi	ELM2 domain containing protein	0.0026	0.0123	0.01
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0021	0.0067	0.0161
Brugia malayi	Myb-like DNA-binding domain containing protein	0.0884	0.9711	1
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	0.0539	0.5858	1
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0041	0.0298	0.0391
Echinococcus granulosus	hypothetical protein	0.0704	0.7708	1
Echinococcus multilocularis	transfer RNA-Phe	0.0017	0.0026	0.0035
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0244	0.2565	0.2621
Echinococcus granulosus	titin	0.0017	0.0026	0.0034
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0123	0.0122
Echinococcus multilocularis	receptor type tyrosine protein phosphatase F	0.0021	0.0067	0.0088
Echinococcus multilocularis	metastasis associated protein MTA1	0.0026	0.0123	0.0161
Brugia malayi	Serotonin receptor	0.0472	0.511	0.5249
Brugia malayi	Sodium:neurotransmitter symporter family protein 1, putative	0.0041	0.0298	0.028
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0041	0.004
Echinococcus granulosus	titin	0.0017	0.0026	0.0034
Schistosoma mansoni	Protoporphyrinogen oxidase chloroplast/mitochondrial precursor	0.0054	0.0443	0.164
Loa Loa (eye worm)	hypothetical protein	0.0113	0.1103	0.1102
Echinococcus multilocularis	zinc finger protein 541	0.0026	0.0123	0.0161
Echinococcus multilocularis	titin	0.0017	0.0026	0.0035
Schistosoma mansoni	rest corepressor (corest) protein	0.0026	0.0123	0.038
Echinococcus multilocularis	roundabout 2	0.0021	0.0067	0.0088
Brugia malayi	hypothetical protein	0.0041	0.0298	0.028
Plasmodium vivax	protoporphyrinogen oxidase, putative	0.0054	0.0443	1
Echinococcus granulosus	serotonin transporter	0.0244	0.2565	0.3328
Schistosoma mansoni	ephrin receptor	0.0018	0.0031	0.0018
Plasmodium vivax	hypothetical protein, conserved	0.0041	0.0298	0.5468
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0017	0.0027	0.0001
Loa Loa (eye worm)	serotonin transporter b	0.0244	0.2565	0.2564
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0021	0.0067	0.0042
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.0108	0.1039	0.1363
Loa Loa (eye worm)	norepinephrine transporter	0.0244	0.2565	0.2564
Schistosoma mansoni	rest corepressor (corest) protein	0.0026	0.0123	0.038
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0112	0.0111
Echinococcus multilocularis	serotonin transporter	0.0244	0.2565	0.3363
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0021	0.0067	0.0087
Echinococcus multilocularis	metastasis associated protein 1 (mta1)	0.0026	0.0123	0.0161
Onchocerca volvulus	Mesoderm induction early response 1 related homolog	0.0026	0.0123	0.0097
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0041	0.0298	0.1069
Plasmodium vivax	hypothetical protein, conserved	0.0054	0.0443	1
Loa Loa (eye worm)	hypothetical protein	0.0108	0.1039	0.1039
Echinococcus granulosus	nephrin	0.0017	0.0026	0.0034
Echinococcus granulosus	roundabout 2	0.0021	0.0067	0.0087
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0041	0.0298	0.028
Schistosoma mansoni	cell adhesion molecule	0.0021	0.0067	0.0161
Echinococcus multilocularis	SANT, DNA binding	0.0026	0.0123	0.0161
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0021	0.0067	0.0067
Plasmodium vivax	hypothetical protein, conserved	0.0054	0.0443	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0123	0.0122
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0123	0.0122
Schistosoma mansoni	sodium/chloride dependent transporter	0.0041	0.0298	0.1069
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0017	0.0026	0.0026
Echinococcus multilocularis	protoporphyrinogen oxidase	0.0054	0.0443	0.0581
Schistosoma mansoni	sodium/chloride dependent transporter	0.0041	0.0298	0.1069
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0017	0.0026	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0244	0.2565	0.2564
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0025	0.0112	0.0088
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.0108	0.1039	0.399
Loa Loa (eye worm)	hypothetical protein	0.0244	0.2565	0.2564
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0041	0.0298	0.1069
Echinococcus multilocularis	roundabout 2	0.0032	0.0193	0.0253
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0112	0.0111
Loa Loa (eye worm)	hypothetical protein	0.006	0.0506	0.0505
Echinococcus granulosus	metastasis associated protein MTA1	0.0026	0.0123	0.0159
Onchocerca volvulus		0.0041	0.0298	0.0272
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0041	0.0298	0.028
Loa Loa (eye worm)	projectin	0.0017	0.0026	0.0026
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0244	0.2565	1
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0041	0.0298	0.1069
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0041	0.0298	0.1069
Echinococcus granulosus	neuroglian	0.0021	0.0067	0.0087
Echinococcus multilocularis	mesoderm induction early response protein 1	0.0026	0.0123	0.0161
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0021	0.0067	0.0067
Echinococcus multilocularis	Down syndrome cell adhesion molecule	0.0017	0.0027	0.0036
Echinococcus granulosus	sodium:chloride dependent neurotransmitter	0.0041	0.0298	0.0386
Echinococcus multilocularis	sodium dependent neurotransmitter transporter	0.0041	0.0298	0.0391
Echinococcus granulosus	Down syndrome cell adhesion molecule	0.0017	0.0027	0.0035
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0041	0.004
Schistosoma mansoni	amine oxidase	0.0054	0.0443	0.164
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0041	0.0298	0.1069
Echinococcus granulosus	zinc finger protein 541	0.0026	0.0123	0.0159
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0021	0.0067	0.0088
Echinococcus granulosus	sodium and chloride dependent glycine	0.0041	0.0298	0.0386
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0041	0.0298	0.0297
Brugia malayi	hypothetical protein	0.0025	0.0112	0.0088
Echinococcus multilocularis	roundabout 2	0.0021	0.0067	0.0088
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0026	0.0026
Echinococcus multilocularis	uncharacterized sodium dependent transporter	0.0041	0.0298	0.0391
Schistosoma mansoni	neuroglian	0.0021	0.0067	0.0161
Plasmodium falciparum	lysine-specific histone demethylase 1, putative	0.0054	0.0443	1
Brugia malayi	ELM2 domain containing protein	0.0026	0.0123	0.01
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0108	0.1039	0.1348
Loa Loa (eye worm)	CAMK protein kinase	0.0017	0.0026	0.0026
Echinococcus multilocularis	contactin neuroglian septate junction protein	0.0021	0.0067	0.0088
Treponema pallidum	sodium- and chloride- dependent transporter	0.0244	0.2565	0.5
Loa Loa (eye worm)	GATA zinc finger family protein	0.0026	0.0123	0.0122
Leishmania major	UDP-galactopyranose mutase	0.0054	0.0443	0.5
Echinococcus granulosus	roundabout 2	0.0021	0.0067	0.0087
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0443	0.0442
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0015	0.0001	0.0001
Schistosoma mansoni	nephrin	0.0028	0.0152	0.0495
Onchocerca volvulus		0.0244	0.2565	0.2545
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0593	0.6467	1
Schistosoma mansoni	cell adhesion molecule	0.0028	0.0153	0.0498
Plasmodium vivax	lysine-specific histone demethylase 1, putative	0.0054	0.0443	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0298	0.0297
Plasmodium falciparum	protoporphyrinogen oxidase	0.0054	0.0443	1
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0041	0.0298	0.0386
Schistosoma mansoni	cell adhesion molecule	0.0021	0.0067	0.0161
Schistosoma mansoni	amine oxidase	0.0054	0.0443	0.164
Brugia malayi	Myb-like DNA-binding domain containing protein	0.0026	0.0123	0.01
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0021	0.0067	0.0042
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0021	0.0067	0.0042
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0298	0.0297
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0443	0.0442
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0041	0.0298	0.1069
Echinococcus granulosus	metastasis associated protein 1 mta1	0.0026	0.0123	0.0159
Echinococcus granulosus	contactin	0.0021	0.0067	0.0087
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0041	0.0298	0.1069
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0017	0.0026	0.0034

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.0058 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)	= 0.071 uM	Inhibition of Tyro3 using EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay	ChEMBL.	22662287
IC50 (binding)	= 0.1 uM	Inhibition of Axl using KKKKEEIYFFF-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: CHEMBL2036795

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 1653460