TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 576.576 | Formula: C28H27F3N10O
H donors: 1 H acceptors: 6 LogP: 2.92 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: CN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)NC(=O)c1ccc(c(c1)n1nnc(c1)c1cnc2n(c1)ncn2)C
InChi: 1S/C28H27F3N10O/c1-18-3-4-19(11-25(18)40-16-24(36-37-40)21-13-32-27-33-17-34-41(27)15-21)26(42)35-22-6-5-20(23(12-22)28(29,30)31)14-39-9-7-38(2)8-10-39/h3-6,11-13,15-17H,7-10,14H2,1-2H3,(H,35,42)
InChiKey: MIARGORLLRWINC-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
Echinococcus multilocularis	neuroligin	0.0257	0.1681	0.1681
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0257	0.1681	0.1681
Onchocerca volvulus		0.0257	0.1681	0.5
Trichomonas vaginalis	spcc417.12 protein, putative	0.0257	0.1681	0.5
Echinococcus multilocularis	active breakpoint cluster region	0.0122	0.0791	0.0791
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0257	0.1681	0.5
Echinococcus granulosus	acetylcholinesterase	0.152	1	1
Brugia malayi	hypothetical protein	0.0257	0.1681	0.1681
Onchocerca volvulus		0.0257	0.1681	0.5
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0257	0.1681	0.1681
Echinococcus granulosus	para nitrobenzyl esterase	0.0257	0.1681	0.1681
Echinococcus granulosus	carboxylesterase 5A	0.152	1	1
Echinococcus granulosus	neuroligin	0.0257	0.1681	0.1681
Loa Loa (eye worm)	hypothetical protein	0.152	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0257	0.1681	0.1681
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0257	0.1681	0.5
Brugia malayi	Carboxylesterase family protein	0.0257	0.1681	0.1681
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.152	1	1
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0257	0.1681	0.1681
Echinococcus multilocularis	carboxylesterase 5A	0.152	1	1
Echinococcus multilocularis	acetylcholinesterase	0.152	1	1
Loa Loa (eye worm)	hypothetical protein	0.152	1	1
Onchocerca volvulus		0.0257	0.1681	0.5
Echinococcus granulosus	active breakpoint cluster region	0.0122	0.0791	0.0791
Schistosoma mansoni	BC026374 protein (S09 family)	0.0257	0.1681	0.1681
Onchocerca volvulus		0.0257	0.1681	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0257	0.1681	0.1681
Loa Loa (eye worm)	acetylcholinesterase 1	0.152	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0257	0.1681	0.1681
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0257	0.1681	0.5
Loa Loa (eye worm)	carboxylesterase	0.152	1	1
Mycobacterium ulcerans	carboxylesterase, LipT	0.0257	0.1681	0.5
Brugia malayi	Carboxylesterase family protein	0.0257	0.1681	0.1681
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0257	0.1681	0.5
Schistosoma mansoni	gliotactin	0.0257	0.1681	0.1681
Schistosoma mansoni	acetylcholinesterase	0.0257	0.1681	0.1681
Echinococcus granulosus	BC026374 protein S09 family	0.0257	0.1681	0.1681
Brugia malayi	Carboxylesterase family protein	0.0257	0.1681	0.1681
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0257	0.1681	0.1681
Echinococcus multilocularis	acetylcholinesterase	0.152	1	1
Brugia malayi	Carboxylesterase family protein	0.152	1	1
Brugia malayi	Carboxylesterase family protein	0.0257	0.1681	0.1681
Echinococcus granulosus	acetylcholinesterase	0.152	1	1
Echinococcus multilocularis	para nitrobenzyl esterase	0.0257	0.1681	0.1681
Onchocerca volvulus		0.0257	0.1681	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 22.6 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)	= 76.8 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: CHEMBL2177641

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 1722076