TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 374.411 | Formula: C22H19FN4O
H donors: 1 H acceptors: 2 LogP: 4.84 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Fc1ccc(cc1)Oc1ccc(cc1)c1nc(n2c1c(N)ncc2)C1CCC1
InChi: 1S/C22H19FN4O/c23-16-6-10-18(11-7-16)28-17-8-4-14(5-9-17)19-20-21(24)25-12-13-27(20)22(26-19)15-2-1-3-15/h4-13,15H,1-3H2,(H2,24,25)
InChiKey: DIMHSECFRRJZML-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	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
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	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 granulosus	activated cdc42 kinase 1	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
Echinococcus granulosus	activated cdc42 kinase 1	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
Echinococcus granulosus	tyrosine protein kinase Btk29A	Get druggable targets OG5_131365	All targets in OG5_131365
Schistosoma mansoni	tyrosine kinase	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
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
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

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	ferritin	0.0018	0.0218	0.0294
Trichomonas vaginalis	conserved hypothetical protein	0.0031	0.0721	0.0514
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0033	0.0818	0.1103
Entamoeba histolytica	eukaryotic translation initiation factor 4E, putative	0.0104	0.3623	0.5
Trypanosoma cruzi	Eukaryotic translation initiation factor 4E-1	0.0104	0.3623	0.5
Trichomonas vaginalis	eukaryotic translation initiation factor 4E, putative	0.0104	0.3623	0.3481
Trypanosoma brucei	Eukaryotic translation initiation factor 4E-1	0.0104	0.3623	0.5
Onchocerca volvulus		0.0046	0.1324	0.1324
Loa Loa (eye worm)	hypothetical protein	0.0078	0.2569	0.2214
Trichomonas vaginalis	eukaryotic translation initiation factor 4E, putative	0.0104	0.3623	0.3481
Trichomonas vaginalis	eukaryotic translation initiation factor 4E, putative	0.0104	0.3623	0.3481
Loa Loa (eye worm)	hypothetical protein	0.0199	0.7375	0.8292
Mycobacterium tuberculosis	Probable bacterioferritin BfrA	0.0018	0.0218	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0044	0.1226	0.1031
Brugia malayi	Protein kinase domain containing protein	0.02	0.7415	0.849
Echinococcus multilocularis	chromobox protein 1	0.0078	0.2584	0.3485
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0046	0.1324	0.3248
Echinococcus multilocularis	chromobox protein 1	0.0078	0.2584	0.3485
Trichomonas vaginalis	conserved hypothetical protein	0.0031	0.0721	0.0514
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0818	0.1762
Brugia malayi	Pre-SET motif family protein	0.0234	0.8725	1
Trichomonas vaginalis	chromobox protein, putative	0.0047	0.1358	0.1165
Loa Loa (eye worm)	heterochromatin protein 1	0.0078	0.2584	0.2234
Brugia malayi	Heterochromatin protein 1	0.0078	0.2584	0.2922
Echinococcus granulosus	eukaryotic translation initiation factor 4E	0.0104	0.3623	0.4886
Leishmania major	eukaryotic translation initiation factor-like protein	0.0104	0.3623	0.5
Echinococcus multilocularis	transfer RNA-Thr	0.02	0.7415	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0818	0.1762
Schistosoma mansoni	tyrosine kinase	0.0078	0.2569	0.6904
Echinococcus granulosus	chromobox protein 1	0.0078	0.2584	0.3485
Echinococcus multilocularis	eukaryotic translation initiation factor 4E	0.0104	0.3623	0.4886
Onchocerca volvulus		0.0034	0.0852	0.0852
Plasmodium vivax	SET domain protein, putative	0.0033	0.0818	0.5
Echinococcus granulosus	expressed protein	0.0018	0.0218	0.0294
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0032	0.077	0.1038
Trichomonas vaginalis	eukaryotic translation initiation factor 4E, putative	0.0104	0.3623	0.3481
Echinococcus granulosus	ferritin	0.0018	0.0218	0.0294
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0818	0.1762
Trichomonas vaginalis	conserved hypothetical protein	0.0044	0.1226	0.1031
Trichomonas vaginalis	chromobox protein, putative	0.0078	0.2584	0.2419
Treponema pallidum	bacterioferrin (TpF1)	0.0018	0.0218	0.5
Schistosoma mansoni	chromobox protein	0.0078	0.2584	0.695
Echinococcus granulosus	chromobox protein 1	0.0078	0.2584	0.3485
Schistosoma mansoni	chromobox protein	0.0078	0.2584	0.695
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0852	0.0043
Trichomonas vaginalis	chromobox protein, putative	0.0047	0.1358	0.1165
Entamoeba histolytica	eukaryotic translation initiation factor 4E, putative	0.0104	0.3623	0.5
Trypanosoma cruzi	Eukaryotic translation initiation factor 4E-1	0.0104	0.3623	0.5
Mycobacterium ulcerans	bacterioferritin BfrA	0.0018	0.0218	0.5
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0047	0.1358	0.1358
Loa Loa (eye worm)	translation initiation factor 4E	0.0104	0.3623	0.3547
Echinococcus granulosus	activated cdc42 kinase 1	0.02	0.7415	1
Echinococcus multilocularis	expressed protein	0.0018	0.0218	0.0294
Mycobacterium tuberculosis	Bacterioferritin BfrB	0.0018	0.0218	0.5
Loa Loa (eye worm)	hypothetical protein	0.0077	0.2528	0.2163
Leishmania major	eukaryotic translation initiation factor eIF-4E, putative	0.0104	0.3623	0.5
Brugia malayi	translation initiation factor 4E	0.0104	0.3623	0.4119
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0234	0.8725	1
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0033	0.0818	0.1103
Leishmania major	eukaryotic translation initiation factor-like	0.0104	0.3623	0.5
Trichomonas vaginalis	chromobox protein, putative	0.0078	0.2584	0.2419
Brugia malayi	chromobox protein homolog 3	0.0044	0.1226	0.1357
Loa Loa (eye worm)	hypothetical protein	0.02	0.7415	0.8343
Mycobacterium leprae	PROBABLE BACTERIOFERRITIN BFRA	0.0018	0.0218	0.5
Mycobacterium ulcerans	bacterioferritin BfrB	0.0018	0.0218	0.5
Loa Loa (eye worm)	hypothetical protein	0.0044	0.1226	0.0516
Echinococcus multilocularis	activated cdc42 kinase 1	0.02	0.7415	1
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0078	0.2569	0.3464
Echinococcus granulosus	activated cdc42 kinase 1	0.02	0.7415	1
Loa Loa (eye worm)	hypothetical protein	0.0077	0.2528	0.2163
Toxoplasma gondii	eukaryotic initiation factor-4E, putative	0.0104	0.3623	1
Wolbachia endosymbiont of Brugia malayi	bacterioferritin/cytochrome b1	0.0018	0.0218	0.5
Brugia malayi	Pre-SET motif family protein	0.0033	0.0818	0.0887
Echinococcus granulosus	histone lysine methyltransferase setb	0.0033	0.0818	0.1103
Schistosoma mansoni	eukaryotic translation initiation factor 4e	0.0104	0.3623	1
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0044	0.1226	0.1226
Echinococcus multilocularis	protein KINase family member (kin 25)	0.0078	0.2569	0.3464

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 5455.4 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)	= 5.46 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: CHEMBL2325967

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 1724660