TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 482.504 | Formula: C24H25F3N8
H donors: 3 H acceptors: 3 LogP: 4.77 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCN1CCN(CC1)c1ccc(cc1)Nc1ncc(c(n1)Nc1ccc2c(c1)cn[nH]2)C(F)(F)F
InChi: 1S/C24H25F3N8/c1-2-34-9-11-35(12-10-34)19-6-3-17(4-7-19)31-23-28-15-20(24(25,26)27)22(32-23)30-18-5-8-21-16(13-18)14-29-33-21/h3-8,13-15H,2,9-12H2,1H3,(H,29,33)(H2,28,30,31,32)
InChiKey: IZAHFLUMJUJAPM-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	WEE1 G2 checkpoint kinase	Starlite/ChEMBL	No references
Homo sapiens	anaplastic lymphoma receptor tyrosine kinase	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Leishmania infantum	serine/threonine-protein kinase, putative,protein kinase, putative	Get druggable targets OG5_129875	All targets in OG5_129875
Loa Loa (eye worm)	TK/ALK protein kinase	Get druggable targets OG5_132231	All targets in OG5_132231
Leishmania mexicana	protein kinase, putative,serine/threonine protein kinase, putative	Get druggable targets OG5_129875	All targets in OG5_129875
Trypanosoma brucei gambiense	serine/threonine-protein kinase, putative,protein kinase, putative	Get druggable targets OG5_129875	All targets in OG5_129875
Leishmania braziliensis	serine/threonine-protein kinase, putative,protein kinase, putative	Get druggable targets OG5_129875	All targets in OG5_129875
Leishmania donovani	Wee1-like protein kinase, putative	Get druggable targets OG5_129875	All targets in OG5_129875
Leishmania mexicana	serine/threonine-protein kinase, putative,protein kinase, putative	Get druggable targets OG5_129875	All targets in OG5_129875
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132231	All targets in OG5_132231
Trypanosoma cruzi	Wee1-like protein kinase, putative	Get druggable targets OG5_129875	All targets in OG5_129875
Leishmania braziliensis	protein kinase, putative,serine/threonine protein kinase, putative	Get druggable targets OG5_129875	All targets in OG5_129875
Trypanosoma congolense	Wee1-like protein kinase, putative	Get druggable targets OG5_129875	All targets in OG5_129875
Leishmania donovani	protein kinase, putative	Get druggable targets OG5_129875	All targets in OG5_129875
Trypanosoma brucei	wee1-like protein kinase	Get druggable targets OG5_129875	All targets in OG5_129875
Leishmania major	protein kinase, putative,serine/threonine protein kinase, putative	Get druggable targets OG5_129875	All targets in OG5_129875
Brugia malayi	Protein kinase domain containing protein	Get druggable targets OG5_132231	All targets in OG5_132231
Trypanosoma cruzi	Wee1-like protein kinase, putative	Get druggable targets OG5_129875	All targets in OG5_129875
Leishmania infantum	protein kinase, putative,serine/threonine protein kinase, putative	Get druggable targets OG5_129875	All targets in OG5_129875
Trypanosoma cruzi	Wee1-like protein kinase, putative	Get druggable targets OG5_129875	All targets in OG5_129875
Leishmania major	serine/threonine-protein kinase, putative,protein kinase, putative	Get druggable targets OG5_129875	All targets in OG5_129875

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
Mycobacterium leprae	Probable two-component sensor kinase	0.011	0	0.5
Loa Loa (eye worm)	serotonin transporter b	0.0545	0.1615	0.1616
Trichomonas vaginalis	two component sensor and regulator histidine kinase bacteria, putative	0.011	0	0.5
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0545	0.1615	0.1616
Echinococcus granulosus	serotonin transporter	0.0545	0.1615	0.1616
Trichomonas vaginalis	sensor histidine kinase, putative	0.011	0	0.5
Plasmodium vivax	hypothetical protein, conserved	0.0545	0.1615	1
Echinococcus multilocularis	Pyruvate dehydrogenase (lipoamide) kinase	0.1985	0.6963	0.6964
Loa Loa (eye worm)	hypothetical protein	0.2802	0.9998	1
Loa Loa (eye worm)	hypothetical protein	0.0545	0.1615	0.1616
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0545	0.1615	0.1615
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0545	0.1615	0.1615
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0545	0.1615	0.1615
Mycobacterium tuberculosis	Two component sensor histidine kinase TrcS	0.011	0	0.5
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0545	0.1615	0.6267
Loa Loa (eye worm)	hypothetical protein	0.0545	0.1615	0.1616
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0545	0.1615	0.1616
Mycobacterium tuberculosis	Two component sensor histidine kinase DosT	0.011	0	0.5
Treponema pallidum	sodium- and chloride- dependent transporter	0.0545	0.1615	1
Chlamydia trachomatis	Ssodium-dependent amino acid transporter	0.0545	0.1615	1
Mycobacterium tuberculosis	Probable sensor protein KdpD	0.011	0	0.5
Echinococcus multilocularis	serotonin transporter	0.0545	0.1615	0.1616
Loa Loa (eye worm)	norepinephrine transporter	0.0545	0.1615	0.1616
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0545	0.1615	0.6267
Brugia malayi	kinase, mitochondrial precursor	0.1985	0.6963	0.6964
Entamoeba histolytica	heat shock protein 90, putative	0.011	0	0.5
Wolbachia endosymbiont of Brugia malayi	membrane associated signal transduction histidine kinase	0.011	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.2802	0.9998	1
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.2802	0.9998	1
Toxoplasma gondii	hypothetical protein	0.0545	0.1615	0.6267
Brugia malayi	hypothetical protein	0.0545	0.1615	0.1616
Schistosoma mansoni	sodium/chloride dependent transporter	0.2802	0.9998	0.9998
Leishmania major	developmentally regulated phosphoprotein-like protein	0.1985	0.6963	1
Trichomonas vaginalis	sensory transduction histidine kinase bacterial, putative	0.011	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0545	0.1615	0.1616
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0545	0.1615	0.6267
Mycobacterium ulcerans	two component sensor histidine kinase SenX3	0.011	0	0.5
Schistosoma mansoni	sodium/chloride dependent transporter	0.0545	0.1615	0.1615
Mycobacterium tuberculosis	Two component sensor kinase [second part]	0.011	0	0.5
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0545	0.1615	0.1616
Echinococcus granulosus	Pyruvate dehydrogenase lipoamide kinase	0.1985	0.6963	0.6964
Mycobacterium tuberculosis	DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase)	0.011	0	0.5
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0545	0.1615	0.1616
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0545	0.1615	0.1615
Onchocerca volvulus		0.0545	0.1615	1
Loa Loa (eye worm)	hypothetical protein	0.0545	0.1615	0.1616
Mycobacterium ulcerans	two component regulator - sensor kinase	0.011	0	0.5
Trichomonas vaginalis	sensory transduction histidine kinase bacterial, putative	0.011	0	0.5
Schistosoma mansoni	pyruvate dehydrogenase	0.1875	0.6553	0.6553
Mycobacterium leprae	TWO COMPONENT SENSOR HISTIDINE KINASE PRRB	0.011	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0545	0.1615	0.1616
Echinococcus multilocularis	sodium and chloride dependent glycine	0.2802	0.9998	1
Mycobacterium tuberculosis	Possible two component system response sensor kinase membrane associated PhoR	0.011	0	0.5
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0545	0.1615	0.1616
Entamoeba histolytica	DNA topoisomerase II, putative	0.011	0	0.5
Onchocerca volvulus		0.0545	0.1615	1
Trichomonas vaginalis	sensory transduction histidine kinase, putative	0.011	0	0.5
Mycobacterium leprae	Probable two component sensor kinase MprB	0.011	0	0.5
Wolbachia endosymbiont of Brugia malayi	signal transduction histidine kinase and receiver	0.011	0	0.5
Mycobacterium ulcerans	DNA gyrase subunit B	0.011	0	0.5
Mycobacterium tuberculosis	Two component sensor histidine kinase DevS	0.011	0	0.5
Trichomonas vaginalis	receptor histidine kinase, putative	0.011	0	0.5
Mycobacterium ulcerans	two component sensor kinase MprB	0.011	0	0.5
Schistosoma mansoni	pyruvate dehydrogenase	0.1875	0.6553	0.6553
Echinococcus multilocularis	sodium and chloride dependent glycine	0.2802	0.9998	1
Trichomonas vaginalis	DNA topoisomerase II, putative	0.011	0	0.5
Echinococcus granulosus	sodium and chloride dependent glycine	0.2802	0.9998	1
Schistosoma mansoni	sodium-dependent amino acid transporter	0.0545	0.1615	0.1615
Giardia lamblia	Pms1-like protein	0.011	0	0.5
Toxoplasma gondii	hypothetical protein	0.0545	0.1615	0.6267
Echinococcus multilocularis	Pyruvate dehydrogenase (lipoamide) kinase	0.1985	0.6963	0.6964
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0545	0.1615	0.1616
Brugia malayi	Protein kinase domain containing protein	0.0285	0.065	0.065
Plasmodium vivax	amine transporter, putative	0.0545	0.1615	1
Schistosoma mansoni	pyruvate dehydrogenase	0.1985	0.6963	0.6963
Leishmania major	pyruvate dehydrogenase (lipoamide) kinase, putative	0.0694	0.2167	0.3113
Loa Loa (eye worm)	TK/ALK protein kinase	0.0285	0.0649	0.065
Echinococcus granulosus	sodium and chloride dependent glycine	0.2802	0.9998	1
Mycobacterium tuberculosis	Two component sensory transduction histidine kinase MtrB	0.011	0	0.5
Mycobacterium ulcerans	two component system response phosphate sensor kinase, PhoR	0.011	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.1985	0.6963	0.6964
Echinococcus granulosus	sodium:chloride dependent neurotransmitter	0.0545	0.1615	0.1616
Mycobacterium ulcerans	two component sensor histidine kinase DevS	0.011	0	0.5
Brugia malayi	Sodium:neurotransmitter symporter family protein 1, putative	0.0545	0.1615	0.1616
Giardia lamblia	Heat shock protein HSP 90-alpha	0.011	0	0.5
Mycobacterium ulcerans	two component sensor histidine kinase TrcS	0.011	0	0.5
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.2802	0.9998	1
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0545	0.1615	0.1615
Loa Loa (eye worm)	hypothetical protein	0.025	0.0518	0.0518
Trichomonas vaginalis	heat shock protein, putative	0.011	0	0.5
Plasmodium falciparum	amino acid transporter, putative	0.0545	0.1615	1
Echinococcus multilocularis	sodium dependent neurotransmitter transporter	0.0545	0.1615	0.1616
Mycobacterium tuberculosis	Possible two component sensor kinase	0.011	0	0.5
Mycobacterium tuberculosis	Possible two component sensor kinase TcrY	0.011	0	0.5
Trypanosoma brucei	developmentally regulated phosphoprotein	0.1985	0.6963	1
Trypanosoma cruzi	pyruvate dehydrogenase (lipoamide) kinase, putative	0.0694	0.2167	0.3113
Trichomonas vaginalis	mismatch repair protein Mlh1C (mutL homolog)	0.011	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0545	0.1615	0.1616
Mycobacterium ulcerans	two component system membrane associated sensor kinase	0.011	0	0.5
Onchocerca volvulus		0.0545	0.1615	1
Trichomonas vaginalis	endoplasmin, putative	0.011	0	0.5
Mycobacterium ulcerans	two component sensory transduction histidine kinase MtrB	0.011	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0545	0.1615	0.1616
Loa Loa (eye worm)	hypothetical protein	0.0545	0.1615	0.1616
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0545	0.1615	0.1615
Mycobacterium tuberculosis	Two component sensor histidine kinase PrrB	0.011	0	0.5
Mycobacterium ulcerans	two component sensor histidine kinase PrrB	0.011	0	0.5
Mycobacterium ulcerans	putative regultory protein	0.011	0	0.5
Trichomonas vaginalis	heat shock protein, putative	0.011	0	0.5
Echinococcus granulosus	sodium dependent neurotransmitter transporter	0.0545	0.1615	0.1616
Mycobacterium ulcerans	sensor kinase from two component regulatory system	0.011	0	0.5
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0545	0.1615	0.1615
Echinococcus multilocularis	sodium:chloride dependent neurotransmitter	0.0545	0.1615	0.1616
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0545	0.1615	0.1615
Wolbachia endosymbiont of Brugia malayi	DNA gyrase, topoisomerase II, B subunit, GyrB	0.011	0	0.5
Plasmodium falciparum	transporter, putative	0.0545	0.1615	1
Entamoeba histolytica	heat shock protein 90, putative	0.011	0	0.5
Toxoplasma gondii	pyruvate dehydrogenase kinase, putative	0.0694	0.2167	0.8409
Echinococcus multilocularis	uncharacterized sodium dependent transporter	0.0545	0.1615	0.1616
Mycobacterium tuberculosis	Probable two component sensor kinase	0.011	0	0.5
Trypanosoma cruzi	developmentally regulated phosphoprotein, putative	0.1985	0.6963	1
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0545	0.1615	0.1615
Trypanosoma brucei	pyruvate dehydrogenase (lipoamide) kinase, putative	0.0694	0.2167	0.3113
Onchocerca volvulus		0.0545	0.1615	1
Mycobacterium tuberculosis	Two component sensor kinase MprB	0.011	0	0.5
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0545	0.1615	0.1616
Toxoplasma gondii	ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein	0.0804	0.2578	1
Mycobacterium tuberculosis	Conserved protein	0.011	0	0.5
Trichomonas vaginalis	receptor histidine kinase, putative	0.011	0	0.5
Mycobacterium leprae	PUTATIVE TWO COMPONENT SENSOR HISTIDINE KINASE SENX3	0.011	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (functional)	= 7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK	ChEMBL.	No reference
Ki (functional)	= 8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: WEE1	ChEMBL.	No reference

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: CHEMBL1971914

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1644061