TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 574.599 | Formula: C30H29F3N8O
H donors: 2 H acceptors: 4 LogP: 4.13 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: CN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)NC(=O)c1ccc(c(c1)n1nnc(c1)c1cnc2c(c1)cc[nH]2)C
InChi: 1S/C30H29F3N8O/c1-19-3-4-21(14-27(19)41-18-26(37-38-41)23-13-20-7-8-34-28(20)35-16-23)29(42)36-24-6-5-22(25(15-24)30(31,32)33)17-40-11-9-39(2)10-12-40/h3-8,13-16,18H,9-12,17H2,1-2H3,(H,34,35)(H,36,42)
InChiKey: JGXRYYVIMAYABB-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	breakpoint cluster region	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	active breakpoint cluster region	Get druggable targets OG5_131841	All targets in OG5_131841
Echinococcus multilocularis	active breakpoint cluster region	Get druggable targets OG5_131841	All targets in OG5_131841

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)	phosphatidylinositol 3	0.0126	0.1819	1
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0105	0.1384	0.6526
Echinococcus multilocularis	serine protein kinase ATM	0.0088	0.1018	0.0889
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0059	0.0424	0.0286
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0088	0.1018	0.2537
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0202	0.3425	0.3331
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0105	0.1384	0.7606
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0566	0.2526
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0105	0.1384	1
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0105	0.1384	0.3831
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0105	0.1384	0.3783
Toxoplasma gondii	FATC domain-containing protein	0.0088	0.1018	0.5528
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0202	0.3425	1
Echinococcus granulosus	serine protein kinase ATM	0.0088	0.1018	0.0889
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0105	0.1384	0.3783
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0202	0.3425	1
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0424	0.168
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0105	0.1384	0.7606
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0105	0.1384	0.3671
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0105	0.1384	0.6526
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0105	0.1384	0.126
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0105	0.1384	0.7606
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0105	0.1384	0.3831
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0059	0.0424	0.2329
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0105	0.1384	0.6526
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0059	0.0424	0.0286
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0088	0.1018	0.3608
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0105	0.1384	0.7606
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0105	0.1384	0.126
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0105	0.1384	0.7606
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0105	0.1384	0.7606
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0105	0.1384	0.3831
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0105	0.1384	0.7606
Trypanosoma cruzi	hypothetical protein, conserved	0.0176	0.2867	0.8269
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0059	0.0424	0.0695
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0105	0.1384	0.7606
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0059	0.0424	0.0858
Trichomonas vaginalis	conserved hypothetical protein	0.0066	0.0566	0.3108
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0105	0.1384	0.7606
Loa Loa (eye worm)	phosphatidylinositol 3	0.0105	0.1384	0.7404
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0059	0.0424	0.2329
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0059	0.0424	0.2329
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0105	0.1384	0.7606
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0105	0.1384	0.7606
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0105	0.1384	0.7606
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0105	0.1384	0.7606
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0202	0.3425	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0066	0.0566	0.3108
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0105	0.1384	0.7606
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.008	0.0859	0.4536
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0105	0.1384	0.7606
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0105	0.1384	0.7606
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0059	0.0424	0.0858
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0059	0.0424	0.2329
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0105	0.1384	0.7606
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0105	0.1384	0.7606
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0105	0.1384	0.7606
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0105	0.1384	0.6526
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0059	0.0424	0.2329
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0105	0.1384	0.7606
Trichomonas vaginalis	PIKK family atypical protein kinase	0.008	0.0859	0.4723
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0202	0.3425	1
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0126	0.1819	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0088	0.1018	0.2668
Trichomonas vaginalis	conserved hypothetical protein	0.0046	0.0142	0.078
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0105	0.1384	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0126	0.1819	1
Echinococcus granulosus	active breakpoint cluster region	0.0122	0.1734	0.1615
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0105	0.1384	0.3671
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0105	0.1384	0.7606
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0067	0.0594	0.1223
Leishmania major	hypothetical protein, conserved	0.0196	0.329	1
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0594	0.2697
Giardia lamblia	GTOR	0.0105	0.1384	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0105	0.1384	0.7606
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.0126	0.1819	0.524
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0088	0.1018	0.2668
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0202	0.3425	0.3331
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0105	0.1384	0.7606
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0105	0.1384	0.7606
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0105	0.1384	0.7606
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0088	0.1018	0.5595
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0105	0.1384	0.7606
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0105	0.1384	0.3831
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0105	0.1384	1
Echinococcus multilocularis	active breakpoint cluster region	0.0122	0.1734	0.1615
Trypanosoma cruzi	target of rapamycin kinase 3	0.0105	0.1384	0.3671
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0105	0.1384	0.7606
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0059	0.0424	0.2329
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0105	0.1384	0.7606
Entamoeba histolytica	hypothetical protein	0.0088	0.1018	0.6189

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.69 nM	Inhibition of wild type Bcr-Abl using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay	ChEMBL.	23088644
IC50 (functional)	= 3.89 nM	Antiproliferative activity against imatinib-resistant human K562 cells expressing Bcr-Abl Q252H mutant after 72 hrs by CCK-8 assay	ChEMBL.	23088644

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	23088644

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: CHEMBL2177642

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 1723151