TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 491.582 | Formula: C27H33N5O4
H donors: 2 H acceptors: 3 LogP: 4.08 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(Nc2nccc(n2)N2CCC[C@@H](C2)C(=O)NCc2cccc(c2)C)cc(c1OC)OC
InChi: 1S/C27H33N5O4/c1-18-7-5-8-19(13-18)16-29-26(33)20-9-6-12-32(17-20)24-10-11-28-27(31-24)30-21-14-22(34-2)25(36-4)23(15-21)35-3/h5,7-8,10-11,13-15,20H,6,9,12,16-17H2,1-4H3,(H,29,33)(H,28,30,31)/t20-/m0/s1
InChiKey: OZNRQZFKHOJXCQ-FQEVSTJZSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	anaplastic lymphoma receptor tyrosine kinase	Starlite/ChEMBL	References
Homo sapiens	insulin-like growth factor 1 receptor	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_129857	All targets in OG5_129857
Echinococcus granulosus	insulin receptor	Get druggable targets OG5_129857	All targets in OG5_129857
Echinococcus multilocularis	insulin growth factor 1 receptor beta	Get druggable targets OG5_129857	All targets in OG5_129857
Brugia malayi	Protein kinase domain containing protein	Get druggable targets OG5_129857	All targets in OG5_129857
Schistosoma japonicum	IPR008957,Fibronectin, type III-like fold,domain-containing	Get druggable targets OG5_129857	All targets in OG5_129857
Schistosoma japonicum	Insulin-like peptide receptor precursor, putative	Get druggable targets OG5_129857	All targets in OG5_129857
Echinococcus multilocularis	insulin receptor	Get druggable targets OG5_129857	All targets in OG5_129857
Schistosoma mansoni	tyrosine kinase	Get druggable targets OG5_129857	All targets in OG5_129857
Brugia malayi	Protein kinase domain containing protein	Get druggable targets OG5_129857	All targets in OG5_129857
Schistosoma japonicum	Insulin-like peptide receptor precursor, putative	Get druggable targets OG5_129857	All targets in OG5_129857
Schistosoma japonicum	IPR000494,EGF receptor, L domain,domain-containing	Get druggable targets OG5_129857	All targets in OG5_129857
Schistosoma japonicum	ko:K08252 receptor protein-tyrosine kinase [EC2.7.10.1], putative	Get druggable targets OG5_129857	All targets in OG5_129857
Echinococcus granulosus	insulin growth factor 1 receptor beta	Get druggable targets OG5_129857	All targets in OG5_129857
Schistosoma japonicum	ko:K04527 insulin receptor, putative	Get druggable targets OG5_129857	All targets in OG5_129857
Brugia malayi	Protein kinase domain containing protein	Get druggable targets OG5_132231	All targets in OG5_132231
Schistosoma mansoni	tyrosine kinase	Get druggable targets OG5_129857	All targets in OG5_129857
Loa Loa (eye worm)	TK/INSR protein kinase	Get druggable targets OG5_129857	All targets in OG5_129857
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132231	All targets in OG5_132231
Loa Loa (eye worm)	TK/ALK protein kinase	Get druggable targets OG5_132231	All targets in OG5_132231

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
Trypanosoma cruzi	hypothetical protein, conserved	0.0203	0.2647	0.5
Schistosoma mansoni	tyrosine kinase	0.0073	0.0051	0.0051
Brugia malayi	Protein kinase domain containing protein	0.0159	0.1775	0.1732
Brugia malayi	YY1-associated factor 2	0.0203	0.2647	0.2609
Echinococcus multilocularis	SWI:SNF matrix associated	0.0571	1	1
Brugia malayi	SWIB/MDM2 domain containing protein	0.0571	1	1
Loa Loa (eye worm)	TK/ALK protein kinase	0.0287	0.4317	0.4288
Brugia malayi	Protein kinase domain containing protein	0.0287	0.4319	0.429
Echinococcus granulosus	ring and YY1 binding protein	0.0203	0.2647	0.2609
Schistosoma mansoni	fusion	0.0203	0.2647	0.2647
Loa Loa (eye worm)	hypothetical protein	0.0203	0.2647	0.2609
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0203	0.2647	0.5
Leishmania major	hypothetical protein, conserved	0.0203	0.2647	0.5
Schistosoma mansoni	brg-1 associated factor	0.0571	1	1
Echinococcus granulosus	SWI:SNF matrix associated	0.0571	1	1
Schistosoma mansoni	tyrosine kinase	0.0073	0.0051	0.0051
Trypanosoma cruzi	WLM domain containing protein, putative	0.0203	0.2647	0.5
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0159	0.1775	0.1732
Schistosoma mansoni	hypothetical protein	0.0203	0.2647	0.2647
Loa Loa (eye worm)	hypothetical protein	0.0203	0.2647	0.2609
Loa Loa (eye worm)	hypothetical protein	0.0203	0.2647	0.2609
Loa Loa (eye worm)	hypothetical protein	0.0086	0.0311	0.0261
Trypanosoma brucei	mitochondrial RNA binding complex 1 subunit	0.0203	0.2647	0.5
Leishmania major	hypothetical protein, conserved	0.0203	0.2647	0.5
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0203	0.2647	0.2609
Loa Loa (eye worm)	TK/INSR protein kinase	0.0159	0.1775	0.1732
Echinococcus granulosus	insulin receptor	0.0159	0.1775	0.1732
Onchocerca volvulus		0.0571	1	1
Leishmania major	hypothetical protein, conserved	0.0203	0.2647	0.5
Schistosoma mansoni	RNA binding protein	0.0203	0.2647	0.2647
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0203	0.2647	0.5
Echinococcus granulosus	Zinc finger RanBP2 type	0.0203	0.2647	0.2609
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0571	1	1
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0203	0.2647	0.2609
Trypanosoma brucei	hypothetical protein, conserved	0.0203	0.2647	0.5
Echinococcus multilocularis	Zinc finger, RanBP2 type	0.0203	0.2647	0.2609
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0159	0.1775	0.1732
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0203	0.2647	0.5
Toxoplasma gondii	DNA topoisomerase domain-containing protein	0.0571	1	1
Schistosoma mansoni	TRABID protein (C64 family)	0.0203	0.2647	0.2647
Loa Loa (eye worm)	SWIB/MDM2 domain-containing protein	0.0571	1	1
Brugia malayi	Protein kinase domain containing protein	0.0089	0.0362	0.0312
Schistosoma mansoni	hypothetical protein	0.0571	1	1
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0571	1	1
Leishmania major	hypothetical protein, conserved	0.0203	0.2647	0.5
Leishmania major	hypothetical protein, conserved	0.0203	0.2647	0.5
Loa Loa (eye worm)	brahma associated protein	0.0571	1	1
Echinococcus multilocularis	zinc finger protein Ran binding	0.0203	0.2647	0.2609
Schistosoma mansoni	hypothetical protein	0.0571	1	1
Schistosoma mansoni	tyrosine kinase	0.0159	0.1775	0.1775
Echinococcus granulosus	zinc finger protein Ran binding	0.0203	0.2647	0.2609
Trypanosoma cruzi	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0203	0.2647	0.5
Chlamydia trachomatis	DNA topoisomerase I	0.0571	1	0.5
Echinococcus granulosus	Upstream activation factor subunit UAF30	0.0571	1	1
Echinococcus multilocularis	SWI:SNF matrix associated	0.0571	1	1
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0203	0.2647	0.5
Echinococcus multilocularis	insulin receptor	0.0159	0.1775	0.1732
Toxoplasma gondii	SWIB/MDM2 domain-containing protein	0.0571	1	1
Trypanosoma cruzi	WLM domain containing protein, putative	0.0203	0.2647	0.5
Echinococcus multilocularis	ring and YY1 binding protein	0.0203	0.2647	0.2609
Schistosoma mansoni	tyrosine kinase	0.0073	0.0051	0.0051
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0203	0.2647	0.2609
Schistosoma mansoni	tyrosine kinase	0.0159	0.1775	0.1775
Trichomonas vaginalis	conserved hypothetical protein	0.0571	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.025	0.3586	0.3553
Trypanosoma cruzi	hypothetical protein, conserved	0.0203	0.2647	0.5
Schistosoma mansoni	hypothetical protein	0.0571	1	1
Echinococcus multilocularis	SWI:SNF matrix associated	0.0571	1	1
Loa Loa (eye worm)	hypothetical protein	0.0203	0.2647	0.2609
Trypanosoma cruzi	hypothetical protein, conserved	0.0203	0.2647	0.5
Plasmodium vivax	hypothetical protein, conserved	0.0571	1	0.5
Echinococcus multilocularis	Upstream activation factor subunit UAF30	0.0571	1	1
Brugia malayi	brahma associated protein 60 kDa	0.0571	1	1
Echinococcus granulosus	Nuclear pore complex protein Nup153	0.0203	0.2647	0.2609
Schistosoma mansoni	zinc finger protein	0.0203	0.2647	0.2647
Echinococcus multilocularis	Nuclear pore complex protein Nup153	0.0203	0.2647	0.2609
Chlamydia trachomatis	SWIB complex protein	0.0571	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0203	0.2647	0.2609
Trypanosoma brucei	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0203	0.2647	0.5
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0203	0.2647	0.2609
Plasmodium vivax	SWIB/MDM2 domain-containing protein, putative	0.0571	1	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.0203	0.2647	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.083 uM	Inhibition of human N-terminal GST-fused ALK cytoplasmic domain (1058 to 1620) expressed in SF9 cells using Biotin-Ahx- EQEDEPEGIYGVLF-OH as substrate after 90 mins by TR-FRET assay	ChEMBL.	22263917
IC50 (binding)	= 0.722 uM	Inhibition of human N-terminal GST-fused IGF1R cytoplasmic domain (960 to 1367) expressed in Hi5 cells using Biotin- Ahx- EEEEAYGWLDF-OH as substrate after 90 mins by TR-FRET assay	ChEMBL.	22263917

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: CHEMBL2023555

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 1643411