TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 580.716 | Formula: C35H40N4O4
H donors: 2 H acceptors: 4 LogP: 4.24 Rotable bonds: 14
Rule of 5 violations (Lipinski): 2
SMILES: CN(C(=O)c1ccc(cc1)NC(=O)Cc1ccc(cc1)NC(=O)C1CCN(CC1)C(=O)C1CCC1)CCc1ccccc1
InChi: 1S/C35H40N4O4/c1-38(21-18-25-6-3-2-4-7-25)34(42)29-12-16-30(17-13-29)36-32(40)24-26-10-14-31(15-11-26)37-33(41)27-19-22-39(23-20-27)35(43)28-8-5-9-28/h2-4,6-7,10-17,27-28H,5,8-9,18-24H2,1H3,(H,36,40)(H,37,41)
InChiKey: OLCYOADNPQWVGN-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	ABL proto-oncogene 1, non-receptor tyrosine kinase		No references
Homo sapiens	Ras and Rab interactor 1		No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	tyrosine protein kinase Abl	Get druggable targets OG5_131234	All targets in OG5_131234
Schistosoma japonicum	Tyrosine-protein kinase transforming protein Abl, putative	Get druggable targets OG5_131234	All targets in OG5_131234
Schistosoma japonicum	Proto-oncogene tyrosine-protein kinase ABL1, putative	Get druggable targets OG5_131234	All targets in OG5_131234
Schistosoma japonicum	expressed protein	Get druggable targets OG5_131234	All targets in OG5_131234
Echinococcus multilocularis	tyrosine protein kinase ABL1	Get druggable targets OG5_131234	All targets in OG5_131234
Schistosoma mansoni	tyrosine kinase	Get druggable targets OG5_131234	All targets in OG5_131234
Schistosoma japonicum	Tyrosine-protein kinase transforming protein Abl, putative	Get druggable targets OG5_131234	All targets in OG5_131234
Brugia malayi	Tyrosine-protein kinase abl-1	Get druggable targets OG5_131234	All targets in OG5_131234
Loa Loa (eye worm)	TK/ABL protein kinase	Get druggable targets OG5_131234	All targets in OG5_131234
Echinococcus granulosus	tyrosine protein kinase ABL1	Get druggable targets OG5_131234	All targets in OG5_131234
Schistosoma japonicum	expressed protein	Get druggable targets OG5_131234	All targets in OG5_131234
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131234	All targets in OG5_131234

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	growth factor receptor bound protein 2	0.0007	0.0035	0.0035
Schistosoma mansoni	adapter molecule crk	0.0007	0.0035	0.0035
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0008	0.0049	0.0049
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0008	0.0049	0.0049
Brugia malayi	Tyrosine-protein kinase abl-1	0.0103	0.136	0.136
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0008	0.0049	0.0049
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0103	0.136	0.136
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0008	0.0049	0.0049
Loa Loa (eye worm)	TK/ABL protein kinase	0.0254	0.3429	0.3429
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0254	0.3429	0.3429
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0008	0.0049	0.0049
Echinococcus granulosus	growth factor receptor bound protein 2	0.0007	0.0035	0.0035
Echinococcus granulosus	family S10 non peptidase ue S10 family	0.0659	0.9005	0.9005
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0007	0.0035	0.0035
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0008	0.0049	0.0049
Schistosoma mansoni	lysosomal protective protein precursor (cathepsin A) (carboxypeptidase	0.0072	0.0931	0.0931
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0008	0.0049	0.0049
Schistosoma mansoni	growth factor receptor-bound protein	0.0007	0.0035	0.0035
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0008	0.0049	0.0049
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0008	0.0049	0.0049
Schistosoma mansoni	tyrosine kinase	0.0008	0.0049	0.0049
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0008	0.0049	0.0049
Echinococcus multilocularis	NCK adaptor protein	0.0007	0.0035	0.0035
Schistosoma mansoni	tyrosine kinase	0.025	0.3379	0.3379
Brugia malayi	SRC-1	0.0008	0.0049	0.0049
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0008	0.0049	0.0049
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0254	0.3429	0.3429
Echinococcus multilocularis	c src tyrosine kinase	0.0008	0.0049	0.0049
Schistosoma mansoni	tyrosine kinase	0.0008	0.0049	0.0049
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0008	0.0049	0.0049
Loa Loa (eye worm)	hypothetical protein	0.0096	0.1261	0.1261
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0008	0.0049	0.0049
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0008	0.0049	0.0049
Schistosoma mansoni	tyrosine kinase	0.0008	0.0049	0.0049
Schistosoma mansoni	tyrosine kinase	0.0008	0.0049	0.0049
Loa Loa (eye worm)	SRC-1	0.0008	0.0049	0.0049
Brugia malayi	Sex muscle abnormal protein 5	0.0007	0.0035	0.0035
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase abl1	0.0007	0.0035	0.0035
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0008	0.0049	0.0049
Echinococcus multilocularis	family S10 non peptidase ue (S10 family)	0.0659	0.9005	0.9005
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0008	0.0049	0.0049
Brugia malayi	Variant SH3 domain containing protein	0.0007	0.0035	0.0035
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0008	0.0049	0.0049
Brugia malayi	Variant SH3 domain containing protein	0.0007	0.0035	0.0035
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.0007	0.0035	0.0035
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0035	0.0035
Schistosoma mansoni	nck2/grb4	0.0007	0.0035	0.0035
Echinococcus granulosus	NCK adaptor protein	0.0007	0.0035	0.0035
Schistosoma mansoni	growth factor receptor-bound protein	0.0007	0.0035	0.0035
Brugia malayi	Tyrosine-protein kinase abl-1	0.0154	0.2054	0.2054
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0008	0.0049	0.0049
Echinococcus granulosus	c src tyrosine kinase	0.0008	0.0049	0.0049
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0008	0.0049	0.0049
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0008	0.0049	0.0049

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 16.901 uM	PUBCHEM_BIOASSAY: TRFRET-based biochemical high throughput dose response assay for inhibitors of the interaction of the Ras and Rab interactor 1 protein (Rin1) and the c-abl oncogene 1, non-receptor tyrosine kinase (Abl). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference

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: CHEMBL1972502

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1613594