TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 624.795 | Formula: C35H40N6O3S
H donors: 2 H acceptors: 4 LogP: 7.75 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: COc1cc2c(ncnc2cc1OCCCN1CCCCC1C)Nc1nc2c(s1)cc(cc2)C(=O)Nc1c(C)cc(cc1C)C
InChi: 1S/C35H40N6O3S/c1-21-15-22(2)32(23(3)16-21)39-34(42)25-10-11-27-31(17-25)45-35(38-27)40-33-26-18-29(43-5)30(19-28(26)36-20-37-33)44-14-8-13-41-12-7-6-9-24(41)4/h10-11,15-20,24H,6-9,12-14H2,1-5H3,(H,39,42)(H,36,37,38,40)
InChiKey: ZFEYMTGWHMQIRG-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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 granulosus	tubulin beta 4A class IVa	0.0025	0.0091	0.0091
Trichomonas vaginalis	tubulin alpha chain, putative	0.0025	0.0091	1
Leishmania major	beta tubulin	0.0025	0.0091	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0025	0.0091	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0025	0.0091	0.0091
Echinococcus granulosus	Tubulin beta 2C chain	0.0025	0.0091	0.0091
Echinococcus granulosus	tubulin beta 1 chain	0.0025	0.0091	0.0091
Trypanosoma brucei	beta tubulin	0.0025	0.0091	1
Trypanosoma brucei	beta tubulin	0.0025	0.0091	1
Leishmania major	beta tubulin	0.0025	0.0091	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0025	0.0091	0.0091
Echinococcus multilocularis	Tubulin beta 2C chain	0.0025	0.0091	0.0091
Schistosoma mansoni	tubulin subunit beta	0.0025	0.0091	0.0091
Trichomonas vaginalis	tubulin beta chain, putative	0.0025	0.0091	1
Leishmania major	beta tubulin	0.0025	0.0091	1
Giardia lamblia	Beta tubulin	0.0025	0.0091	1
Leishmania major	beta tubulin	0.0025	0.0091	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0025	0.0091	0.0091
Loa Loa (eye worm)	tubulin beta-1 chain	0.0025	0.0091	0.0091
Leishmania major	beta tubulin	0.0025	0.0091	1
Trypanosoma brucei	beta tubulin	0.0025	0.0091	1
Entamoeba histolytica	tubulin family protein	0.0025	0.0091	1
Leishmania major	beta tubulin	0.0025	0.0091	1
Loa Loa (eye worm)	tubulin beta-4 chain	0.0025	0.0091	0.0091
Giardia lamblia	Beta tubulin	0.0025	0.0091	1
Trichomonas vaginalis	tubulin gamma chain, putative	0.0025	0.0091	1
Leishmania major	beta tubulin	0.0025	0.0091	1
Toxoplasma gondii	beta-tubulin, putative	0.0025	0.0091	1
Leishmania major	beta tubulin	0.0025	0.0091	1
Leishmania major	beta tubulin	0.0025	0.0091	1
Trypanosoma cruzi	beta tubulin, putative	0.0025	0.0091	1
Schistosoma mansoni	hypothetical protein	0.1701	1	1
Loa Loa (eye worm)	indoleamine 2,3-dioxygenase	0.1701	1	1
Loa Loa (eye worm)	tubulin beta chain	0.0025	0.0091	0.0091
Brugia malayi	beta-tubulin, identical	0.0025	0.0091	0.0091
Brugia malayi	Tubulin beta-1 chain	0.0025	0.0091	0.0091
Leishmania major	beta tubulin	0.0025	0.0091	1
Leishmania major	beta tubulin	0.0025	0.0091	1
Giardia lamblia	Beta tubulin	0.0025	0.0091	1
Echinococcus multilocularis	indoleamine 2,3 dioxygenase 2	0.1701	1	1
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0025	0.0091	0.0091
Echinococcus granulosus	Tubulin beta 2C chain	0.0025	0.0091	0.0091
Schistosoma mansoni	tubulin subunit beta	0.0025	0.0091	0.0091
Echinococcus multilocularis	Tubulin beta 2C chain	0.0025	0.0091	0.0091
Echinococcus granulosus	Tubulin beta 2C chain	0.0025	0.0091	0.0091
Schistosoma mansoni	tubulin subunit beta	0.0025	0.0091	0.0091
Loa Loa (eye worm)	tubulin beta-2A chain	0.0025	0.0091	0.0091
Leishmania major	beta tubulin	0.0025	0.0091	1
Echinococcus multilocularis	tubulin beta 1 chain	0.0025	0.0091	0.0091
Echinococcus granulosus	beta tubulin	0.0025	0.0091	0.0091
Leishmania major	beta tubulin	0.0025	0.0091	1
Leishmania major	beta tubulin	0.0025	0.0091	1
Echinococcus multilocularis	beta tubulin	0.0025	0.0091	0.0091
Schistosoma mansoni	tubulin subunit beta	0.0025	0.0091	0.0091
Echinococcus granulosus	beta tubulin	0.0025	0.0091	0.0091
Leishmania major	beta tubulin	0.0025	0.0091	1
Loa Loa (eye worm)	BEN-1 protein	0.0025	0.0091	0.0091
Trichomonas vaginalis	tubulin, putative	0.0025	0.0091	1
Trypanosoma brucei	beta tubulin	0.0025	0.0091	1
Leishmania major	beta tubulin	0.0025	0.0091	1
Echinococcus multilocularis	beta tubulin	0.0025	0.0091	0.0091
Leishmania major	beta tubulin	0.0025	0.0091	1
Toxoplasma gondii	beta-1 tubulin, putative	0.0025	0.0091	1
Loa Loa (eye worm)	BEN-1 protein	0.0025	0.0091	0.0091
Toxoplasma gondii	beta tubulin	0.0025	0.0091	1
Echinococcus granulosus	tubulin subunit beta	0.0025	0.0091	0.0091
Plasmodium vivax	tubulin beta chain, putative	0.0025	0.0091	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0025	0.0091	0.0091
Schistosoma mansoni	tubulin subunit beta	0.0025	0.0091	0.0091
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0025	0.0091	1
Loa Loa (eye worm)	beta-tubulin	0.0025	0.0091	0.0091
Schistosoma mansoni	hypothetical protein	0.1701	1	1
Leishmania major	beta tubulin	0.0025	0.0091	1
Schistosoma mansoni	tubulin subunit beta	0.0025	0.0091	0.0091
Entamoeba histolytica	tubulin family protein	0.0025	0.0091	1
Plasmodium falciparum	tubulin beta chain	0.0025	0.0091	1
Echinococcus multilocularis	tubulin subunit beta	0.0025	0.0091	0.0091
Echinococcus granulosus	Tubulin beta 2C chain	0.0025	0.0091	0.0091
Echinococcus granulosus	indoleamine 23 dioxygenase 2	0.1701	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 8.8 umol/L	Cytotoxicity against human NCI-H661 cells after 72 hrs by WST-8 assay	ChEMBL.	23567960
Inhibition (binding)	= 65.8 %	Inhibition of EGFR (unknown origin) at 10 uM relative to control	ChEMBL.	23567960
Inhibition (binding)	= 79.8 %	Inhibition of human recombinant ABL at 10 uM relative to control	ChEMBL.	23567960
Inhibition (binding)	= 89.2 %	Inhibition of human recombinant SRC at 10 uM relative to control	ChEMBL.	23567960

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	23567960

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: CHEMBL2377290

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 1765029