TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 722.702 | Formula: C41H41Cl2N5O3
H donors: 2 H acceptors: 2 LogP: 10.18 Rotable bonds: 15
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccc2c(c1)c(NCCCN(Cc1ccc(o1)CC)CCCNc1c3cc(OC)ccc3nc3c1ccc(c3)Cl)c1c(n2)cc(cc1)Cl
InChi: 1S/C41H41Cl2N5O3/c1-4-28-9-10-31(51-28)25-48(19-5-17-44-40-32-13-7-26(42)21-38(32)46-36-15-11-29(49-2)23-34(36)40)20-6-18-45-41-33-14-8-27(43)22-39(33)47-37-16-12-30(50-3)24-35(37)41/h7-16,21-24H,4-6,17-20,25H2,1-3H3,(H,44,46)(H,45,47)
InChiKey: ARULGTNIBKNSHF-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 multilocularis	aryl hydrocarbon receptor	0.0152	0.6573	0.7394
Echinococcus multilocularis	tubulin beta 1 chain	0.0076	0.1565	0.176
Toxoplasma gondii	beta-tubulin, putative	0.0076	0.1565	0.5
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0188	0.889	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0076	0.1565	0.176
Leishmania major	beta tubulin	0.0076	0.1565	0.5
Echinococcus granulosus	Tubulin beta 2C chain	0.0076	0.1565	0.176
Echinococcus granulosus	tubulin beta 1 chain	0.0076	0.1565	0.176
Leishmania major	beta tubulin	0.0076	0.1565	0.5
Leishmania major	beta tubulin	0.0076	0.1565	0.5
Schistosoma mansoni	tubulin subunit beta	0.0076	0.1565	0.0411
Schistosoma mansoni	hypothetical protein	0.0188	0.889	0.8738
Leishmania major	beta tubulin	0.0076	0.1565	0.5
Leishmania major	beta tubulin	0.0076	0.1565	0.5
Entamoeba histolytica	hypothetical protein	0.0188	0.889	1
Echinococcus granulosus	nuclear factor of activated T cells 5	0.0151	0.6483	0.7293
Echinococcus multilocularis	nuclear factor of activated T cells 5	0.0151	0.6483	0.7293
Leishmania major	beta tubulin	0.0076	0.1565	0.5
Leishmania major	beta tubulin	0.0076	0.1565	0.5
Trypanosoma cruzi	beta tubulin, putative	0.0076	0.1565	0.5
Echinococcus multilocularis	beta tubulin	0.0076	0.1565	0.176
Loa Loa (eye worm)	hypothetical protein	0.0133	0.533	0.7578
Echinococcus granulosus	Tubulin beta 2C chain	0.0076	0.1565	0.176
Plasmodium falciparum	tubulin beta chain	0.0076	0.1565	0.5
Echinococcus granulosus	Tubulin beta 2C chain	0.0076	0.1565	0.176
Echinococcus granulosus	aryl hydrocarbon receptor	0.0152	0.6573	0.7394
Trichomonas vaginalis	tubulin alpha chain, putative	0.0076	0.1565	0.5
Echinococcus multilocularis	Tubulin beta 2C chain	0.0076	0.1565	0.176
Entamoeba histolytica	hypothetical protein	0.0188	0.889	1
Echinococcus multilocularis	beta tubulin	0.0076	0.1565	0.176
Brugia malayi	aryl hydrocarbon receptor AHR-1	0.0133	0.533	0.5996
Echinococcus granulosus	tubulin beta 4A class IVa	0.0076	0.1565	0.176
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0076	0.1565	0.176
Brugia malayi	beta-tubulin, identical	0.0076	0.1565	0.176
Trypanosoma brucei	beta tubulin	0.0076	0.1565	0.5
Brugia malayi	Tubulin beta-1 chain	0.0076	0.1565	0.176
Leishmania major	beta tubulin	0.0076	0.1565	0.5
Leishmania major	beta tubulin	0.0076	0.1565	0.5
Loa Loa (eye worm)	hypothetical protein	0.0134	0.537	0.7659
Onchocerca volvulus		0.0152	0.6533	1
Trichomonas vaginalis	tubulin gamma chain, putative	0.0076	0.1565	0.5
Toxoplasma gondii	beta-1 tubulin, putative	0.0076	0.1565	0.5
Echinococcus granulosus	beta tubulin	0.0076	0.1565	0.176
Entamoeba histolytica	hypothetical protein	0.0188	0.889	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0188	0.889	1
Schistosoma mansoni	tubulin subunit beta	0.0076	0.1565	0.0411
Echinococcus granulosus	beta tubulin	0.0076	0.1565	0.176
Schistosoma mansoni	tubulin subunit beta	0.0076	0.1565	0.0411
Leishmania major	beta tubulin	0.0076	0.1565	0.5
Schistosoma mansoni	tubulin subunit beta	0.0076	0.1565	0.0411
Trypanosoma brucei	beta tubulin	0.0076	0.1565	0.5
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0076	0.1565	0.5
Giardia lamblia	Beta tubulin	0.0076	0.1565	0.5
Leishmania major	beta tubulin	0.0076	0.1565	0.5
Giardia lamblia	Beta tubulin	0.0076	0.1565	0.5
Plasmodium vivax	tubulin beta chain, putative	0.0076	0.1565	0.5
Schistosoma mansoni	tubulin subunit beta	0.0076	0.1565	0.0411
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0076	0.1565	0.5
Brugia malayi	PAS domain containing protein	0.0071	0.1203	0.1353
Toxoplasma gondii	beta tubulin	0.0076	0.1565	0.5
Echinococcus multilocularis	Tubulin beta 2C chain	0.0076	0.1565	0.176
Schistosoma mansoni	transcription factor LCR-F1	0.0188	0.889	0.8738
Echinococcus granulosus	tubulin subunit beta	0.0076	0.1565	0.176
Loa Loa (eye worm)	hypothetical protein	0.0152	0.6533	1
Leishmania major	beta tubulin	0.0076	0.1565	0.5
Echinococcus multilocularis	Tubulin beta 2C chain	0.0076	0.1565	0.176
Brugia malayi	hypothetical protein	0.0188	0.889	1
Schistosoma mansoni	tubulin subunit beta	0.0076	0.1565	0.0411
Trypanosoma brucei	beta tubulin	0.0076	0.1565	0.5
Leishmania major	beta tubulin	0.0076	0.1565	0.5
Echinococcus granulosus	Tubulin beta 2C chain	0.0076	0.1565	0.176
Leishmania major	beta tubulin	0.0076	0.1565	0.5
Trichomonas vaginalis	tubulin beta chain, putative	0.0076	0.1565	0.5
Echinococcus multilocularis	Tubulin beta 2C chain	0.0076	0.1565	0.176
Trypanosoma brucei	beta tubulin	0.0076	0.1565	0.5
Echinococcus multilocularis	Tubulin beta 2C chain	0.0076	0.1565	0.176
Leishmania major	beta tubulin	0.0076	0.1565	0.5
Trichomonas vaginalis	tubulin, putative	0.0076	0.1565	0.5
Leishmania major	beta tubulin	0.0076	0.1565	0.5
Echinococcus multilocularis	tubulin subunit beta	0.0076	0.1565	0.176
Leishmania major	beta tubulin	0.0076	0.1565	0.5
Giardia lamblia	Beta tubulin	0.0076	0.1565	0.5
Leishmania major	beta tubulin	0.0076	0.1565	0.5
Mycobacterium ulcerans	putative regulatory protein	0.0052	0	0.5
Entamoeba histolytica	hypothetical protein	0.0188	0.889	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (ADMET)	= 0.1 uM	Cytotoxicity against MOLT4 cells after 72 hrs by MTT assay	ChEMBL.	17107806
IC50 (ADMET)	= 0.1 uM	Cytotoxicity against MOLT4 cells after 72 hrs by MTT assay	ChEMBL.	17107806
IC50 (ADMET)	= 2.56 uM	Cytotoxicity against human COLO205 cells after 72 hrs by MTT assay	ChEMBL.	17107806
IC50 (ADMET)	= 2.56 uM	Cytotoxicity against human COLO205 cells after 72 hrs by MTT assay	ChEMBL.	17107806
IC50 (ADMET)	= 3.32 uM	Cytotoxicity against human HA22T cells after 72 hrs by MTT assay	ChEMBL.	17107806
IC50 (ADMET)	= 5.25 uM	Cytotoxicity against SKBR3 cells after 72 hrs by MTT assay	ChEMBL.	17107806
SC50 (binding)	0	Binding affinity to Escherichia coli JM83 pUC19 DNA assessed as DNA intercalation assay	ChEMBL.	17107806

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	17107806

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

No external resources registered for this compound

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 421955