TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 420.454 | Formula: C24H22F2N4O
H donors: 2 H acceptors: 3 LogP: 4.34 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Nc1nccn2c1c(nc2[C@@H]1C[C@](C1)(C)O)c1ccc(cc1)C(c1ccccc1)(F)F
InChi: 1S/C24H22F2N4O/c1-23(31)13-16(14-23)22-29-19(20-21(27)28-11-12-30(20)22)15-7-9-18(10-8-15)24(25,26)17-5-3-2-4-6-17/h2-12,16,31H,13-14H2,1H3,(H2,27,28)/t16-,23+
InChiKey: QXYZHRYXSNHAFM-PAVFIEEWSA-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	tyrosine kinase, non-receptor, 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	tyrosine protein kinase Btk29A	Get druggable targets OG5_131365	All targets in OG5_131365
Echinococcus multilocularis	activated cdc42 kinase 1	Get druggable targets OG5_131365	All targets in OG5_131365
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131365	All targets in OG5_131365
Echinococcus granulosus	activated cdc42 kinase 1	Get druggable targets OG5_131365	All targets in OG5_131365
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131365	All targets in OG5_131365
Brugia malayi	Protein kinase domain containing protein	Get druggable targets OG5_131365	All targets in OG5_131365
Echinococcus granulosus	activated cdc42 kinase 1	Get druggable targets OG5_131365	All targets in OG5_131365
Schistosoma japonicum	IPR011009,Protein kinase-like;IPR010993,Sterile alpha motif homology;IPR000719,Protein kinase;IPR015779,ACK tyrosine protein ki	Get druggable targets OG5_131365	All targets in OG5_131365
Echinococcus multilocularis	protein KINase family member (kin 25)	Get druggable targets OG5_131365	All targets in OG5_131365
Schistosoma japonicum	Activated CDC42 kinase 2, putative	Get druggable targets OG5_131365	All targets in OG5_131365
Schistosoma mansoni	tyrosine kinase	Get druggable targets OG5_131365	All targets in OG5_131365
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131365	All targets in OG5_131365
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131365	All targets in OG5_131365
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131365	All targets in OG5_131365
Echinococcus multilocularis	transfer RNA-Thr	Get druggable targets OG5_131365	All targets in OG5_131365

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 multilocularis	peroxisome assembly protein 26	0.019	0.6486	0.6472
Echinococcus granulosus	tubulin alpha chain	0.019	0.6486	0.6472
Echinococcus granulosus	Tubulin alpha 1 chain	0.019	0.6486	0.6472
Echinococcus granulosus	tubulin alpha 1C chain	0.019	0.6486	0.6472
Echinococcus granulosus	tubulin epsilon chain	0.0136	0.3392	0.3365
Giardia lamblia	Alpha-tubulin	0.019	0.6486	0.4682
Echinococcus multilocularis	Tubulin alpha 1 chain	0.019	0.6486	0.6472
Trypanosoma brucei	epsilon tubulin	0.0136	0.3392	0.3392
Schistosoma mansoni	tubulin subunit gamma	0.0136	0.3392	0.3365
Loa Loa (eye worm)	alpha-tubulin isotype 2	0.0131	0.3094	0.3066
Trypanosoma brucei	alpha tubulin	0.019	0.6486	0.6486
Plasmodium falciparum	alpha tubulin 2	0.019	0.6486	0.4682
Leishmania major	alpha tubulin	0.019	0.6486	0.4682
Leishmania major	alpha tubulin	0.019	0.6486	0.4682
Echinococcus multilocularis	tubulin alpha chain	0.019	0.6486	0.6472
Brugia malayi	Protein kinase domain containing protein	0.02	0.7074	0.7074
Echinococcus granulosus	alpha tubulin	0.019	0.6486	0.6472
Toxoplasma gondii	alpha tubulin TUBA1	0.019	0.6486	0.4682
Trichomonas vaginalis	tubulin beta chain, putative	0.019	0.6486	0.6486
Leishmania major	alpha tubulin	0.019	0.6486	0.4682
Echinococcus granulosus	activated cdc42 kinase 1	0.02	0.7074	0.7062
Trichomonas vaginalis	tubulin beta chain, putative	0.019	0.6486	0.6486
Trichomonas vaginalis	tubulin epsilon chain, putative	0.019	0.6486	0.6486
Echinococcus granulosus	Tubulin alpha 1 chain	0.019	0.6486	0.6472
Trichomonas vaginalis	tubulin gamma chain, putative	0.0136	0.3392	0.3392
Brugia malayi	Tubulin alpha chain	0.019	0.6486	0.6486
Loa Loa (eye worm)	hypothetical protein	0.0199	0.7015	0.7003
Trypanosoma cruzi	alpha tubulin, putative	0.019	0.6486	0.4682
Entamoeba histolytica	tubulin alpha-1 chain	0.019	0.6486	0.4682
Echinococcus granulosus	peroxisome assembly protein 26	0.019	0.6486	0.6472
Trypanosoma brucei	alpha tubulin	0.019	0.6486	0.6486
Leishmania major	alpha tubulin	0.019	0.6486	0.4682
Echinococcus granulosus	activated cdc42 kinase 1	0.02	0.7074	0.7062
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.019	0.6486	0.6486
Trypanosoma brucei	alpha tubulin	0.019	0.6486	0.6486
Leishmania major	alpha tubulin	0.019	0.6486	0.4682
Trypanosoma brucei	epsilon tubulin	0.0136	0.3392	0.3392
Echinococcus granulosus	tubulin alpha	0.0136	0.3392	0.3365
Brugia malayi	tubulin alpha-2 chain	0.019	0.6486	0.6486
Echinococcus multilocularis	tubulin alpha chain	0.019	0.6486	0.6472
Brugia malayi	Tubulin alpha-2 chain	0.019	0.6486	0.6486
Giardia lamblia	Alpha-tubulin	0.019	0.6486	0.4682
Trichomonas vaginalis	tubulin beta chain, putative	0.019	0.6486	0.6486
Loa Loa (eye worm)	alpha-tubulin	0.019	0.6486	0.6472
Schistosoma mansoni	tubulin subunit epsilon	0.0136	0.3392	0.3365
Echinococcus granulosus	tubulin alpha chain	0.019	0.6486	0.6472
Schistosoma mansoni	tubulin subunit alpha	0.019	0.6486	0.6472
Echinococcus multilocularis	tubulin alpha 1C chain	0.019	0.6486	0.6472
Echinococcus multilocularis	hypothetical protein	0.019	0.6486	0.6472
Loa Loa (eye worm)	hypothetical protein	0.0113	0.2066	0.2033
Leishmania major	alpha tubulin	0.019	0.6486	0.4682
Schistosoma mansoni	alpha tubulin	0.019	0.6486	0.6472
Schistosoma mansoni	alpha tubulin	0.019	0.6486	0.6472
Leishmania major	alpha tubulin	0.019	0.6486	0.4682
Brugia malayi	alpha-tubulin	0.019	0.6486	0.6486
Echinococcus granulosus	tubulin alpha chain	0.019	0.6486	0.6472
Entamoeba histolytica	tubulin alpha chain, putative	0.019	0.6486	0.4682
Echinococcus granulosus	tubulin subunit TubB	0.019	0.6486	0.6472
Trichomonas vaginalis	tubulin alpha chain, putative	0.0136	0.3392	0.3392
Loa Loa (eye worm)	hypothetical protein	0.02	0.7074	0.7062
Echinococcus granulosus	Tubulin alpha 1 chain	0.019	0.6486	0.6472
Echinococcus multilocularis	Tubulin alpha 1 chain	0.019	0.6486	0.6472
Echinococcus multilocularis	tubulin alpha 1C chain	0.019	0.6486	0.6472
Loa Loa (eye worm)	tubulin alpha-2 chain	0.019	0.6486	0.6472
Trichomonas vaginalis	tubulin beta chain, putative	0.019	0.6486	0.6486
Brugia malayi	Tubulin alpha-2 chain	0.019	0.6486	0.6486
Leishmania major	alpha tubulin	0.019	0.6486	0.4682
Leishmania major	alpha tubulin	0.019	0.6486	0.4682
Loa Loa (eye worm)	tubulin alpha-3 chain	0.0113	0.2066	0.2033
Echinococcus granulosus	tubulin alpha 3 chain	0.019	0.6486	0.6472
Echinococcus multilocularis	tubulin alpha 3 chain	0.019	0.6486	0.6472
Echinococcus multilocularis	tubulin alpha	0.0136	0.3392	0.3365
Loa Loa (eye worm)	tubulin alpha 2	0.0131	0.3094	0.3066
Trichomonas vaginalis	tubulin beta chain, putative	0.019	0.6486	0.6486
Echinococcus multilocularis	tubulin alpha chain	0.019	0.6486	0.6472
Echinococcus granulosus	tubulin alpha 3 chain	0.019	0.6486	0.6472
Trichomonas vaginalis	tubulin epsilon chain, putative	0.019	0.6486	0.6486
Loa Loa (eye worm)	tubulin alpha chain	0.019	0.6486	0.6472
Echinococcus multilocularis	transfer RNA-Thr	0.02	0.7074	0.7062
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0131	0.3094	0.3094
Loa Loa (eye worm)	alpha-tubulin	0.019	0.6486	0.6472
Plasmodium falciparum	alpha tubulin 1	0.019	0.6486	0.4682
Trichomonas vaginalis	tubulin beta chain, putative	0.019	0.6486	0.6486
Echinococcus multilocularis	tubulin gamma 1 chain	0.0136	0.3392	0.3365
Echinococcus multilocularis	tubulin epsilon chain	0.0136	0.3392	0.3365
Leishmania major	alpha tubulin	0.019	0.6486	0.4682
Trypanosoma brucei	alpha tubulin	0.019	0.6486	0.6486
Loa Loa (eye worm)	hypothetical protein	0.019	0.6486	0.6472
Toxoplasma gondii	alpha-tubulin I, putative	0.019	0.6486	0.4682
Trypanosoma brucei	epsilon tubulin	0.0136	0.3392	0.3392
Plasmodium vivax	tubulin alpha chain, putative	0.019	0.6486	0.4682
Schistosoma mansoni	tubulin subunit alpha	0.019	0.6486	0.6472
Echinococcus multilocularis	Tubulin alpha 1 chain	0.019	0.6486	0.6472
Brugia malayi	tubulin alpha chain - mouse	0.019	0.6486	0.6486
Echinococcus granulosus	tubulin alpha 1C chain	0.019	0.6486	0.6472
Leishmania major	alpha tubulin	0.019	0.6486	0.4682
Schistosoma mansoni	alpha tubulin	0.019	0.6486	0.6472
Trypanosoma brucei	beta tubulin	0.0136	0.3392	0.3392
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0113	0.2066	0.2066
Echinococcus multilocularis	activated cdc42 kinase 1	0.02	0.7074	0.7062
Echinococcus multilocularis	tubulin alpha chain	0.019	0.6486	0.6472
Loa Loa (eye worm)	hypothetical protein	0.0131	0.3094	0.3066
Trypanosoma brucei	tubulin gamma chain	0.0136	0.3392	0.3392
Echinococcus granulosus	tubulin alpha chain	0.019	0.6486	0.6472
Loa Loa (eye worm)	tubulin alpha chain	0.019	0.6486	0.6472
Echinococcus multilocularis	tubulin subunit TubB	0.019	0.6486	0.6472
Brugia malayi	Tubulin gamma chain	0.0136	0.3392	0.3392
Plasmodium vivax	tubulin alpha chain, putative	0.019	0.6486	0.4682
Leishmania major	alpha tubulin	0.019	0.6486	0.4682
Loa Loa (eye worm)	tubulin alpha 2	0.0131	0.3094	0.3066
Schistosoma mansoni	tubulin subunit alpha	0.019	0.6486	0.6472
Echinococcus granulosus	tubulin alpha chain	0.019	0.6486	0.6472
Trichomonas vaginalis	tubulin gamma chain, putative	0.0136	0.3392	0.3392
Echinococcus multilocularis	tubulin alpha chain	0.019	0.6486	0.6472
Echinococcus multilocularis	tubulin alpha 3 chain	0.019	0.6486	0.6472
Loa Loa (eye worm)	tubulin gamma chain	0.0136	0.3392	0.3365
Echinococcus granulosus	tubulin gamma 1 chain	0.0136	0.3392	0.3365

Activities

Activity type	Activity value	Assay description	Source	Reference
CL (ADMET)	= 63 ml/min.kg	Clearance in mouse at 2 mg/kg, iv	ChEMBL.	23317569
IC50 (binding)	= 451.8 nM	BindingDB_Patents: AlphaScreen Assay. AlphaScreen (amplified luminescent proximity homogeneous assay) assay was used to test for ACK1 inhibitory activity.	ChEMBL.	No reference
IC50 (binding)	= 0.17 uM	Inhibition of ACK1 (unknown origin) by cellular mechanistic assay	ChEMBL.	23317569
IC50 (binding)	= 0.45 uM	Inhibition of ACK1 (unknown origin) by biochemical assay	ChEMBL.	23317569

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: CHEMBL2325937

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 1726643