TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 908.526 | Formula: C47H50ClN7O6S2
H donors: 3 H acceptors: 6 LogP: 7.5 Rotable bonds: 17
Rule of 5 violations (Lipinski): 2
SMILES: CN(CC[C@@H](Nc1ccc(cc1[N+](=O)[O-])S(=O)(=O)Nc1ccc(cc1)N1CCN(CC1)c1cccc(c1)c1c(C(=O)O)c(n(c1c1ccc(cc1)Cl)C)C)CSc1ccccc1)C
InChi: 1S/C47H50ClN7O6S2/c1-32-44(47(56)57)45(46(52(32)4)33-13-15-35(48)16-14-33)34-9-8-10-39(29-34)54-27-25-53(26-28-54)38-19-17-36(18-20-38)50-63(60,61)41-21-22-42(43(30-41)55(58)59)49-37(23-24-51(2)3)31-62-40-11-6-5-7-12-40/h5-22,29-30,37,49-50H,23-28,31H2,1-4H3,(H,56,57)/t37-/m1/s1
InChiKey: IUXZRSUDCUOHPK-DIPNUNPCSA-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	BCL2-like 1	Starlite/ChEMBL	References
Homo sapiens	myeloid cell leukemia 1	Starlite/ChEMBL	References
Homo sapiens	B-cell CLL/lymphoma 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	EGFP:Bcl2 fusion protein	Get druggable targets OG5_139665	All targets in OG5_139665
Echinococcus granulosus	EGFP:Bcl2 fusion protein	Get druggable targets OG5_139665	All targets in OG5_139665

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	tubulin alpha 3 chain	0.0278	0.132	0.0681
Leishmania major	alpha tubulin	0.0278	0.132	0.1757
Loa Loa (eye worm)	tubulin beta-1 chain	0.0503	0.4297	1
Entamoeba histolytica	tubulin family protein	0.0503	0.4297	1
Echinococcus multilocularis	peroxisome assembly protein 26	0.0278	0.132	0.0681
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0503	0.4297	1
Giardia lamblia	Beta tubulin	0.0503	0.4297	1
Echinococcus granulosus	tubulin alpha chain	0.0278	0.132	0.0681
Loa Loa (eye worm)	beta-tubulin	0.0503	0.4297	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0503	0.4297	0.3878
Trichomonas vaginalis	tubulin beta chain, putative	0.0278	0.132	0.3071
Loa Loa (eye worm)	tubulin gamma chain	0.023	0.0685	0.1594
Trichomonas vaginalis	tubulin alpha chain, putative	0.0503	0.4297	1
Echinococcus granulosus	tubulin subunit beta	0.0503	0.4297	0.3878
Schistosoma mansoni	tubulin subunit beta	0.0503	0.4297	1
Trichomonas vaginalis	tubulin gamma chain, putative	0.023	0.0685	0.1594
Echinococcus granulosus	tubulin alpha chain	0.0278	0.132	0.0681
Loa Loa (eye worm)	alpha-tubulin	0.0278	0.132	0.3071
Leishmania major	beta tubulin	0.0503	0.4297	1
Trypanosoma brucei	alpha tubulin	0.0278	0.132	0.1757
Toxoplasma gondii	alpha tubulin TUBA1	0.0278	0.132	0.1757
Leishmania major	alpha tubulin	0.0278	0.132	0.1757
Loa Loa (eye worm)	tubulin beta-4 chain	0.0503	0.4297	1
Leishmania major	beta tubulin	0.0503	0.4297	1
Leishmania major	alpha tubulin	0.0278	0.132	0.1757
Schistosoma mansoni	tubulin subunit beta	0.0503	0.4297	1
Plasmodium falciparum	tubulin beta chain	0.0503	0.4297	1
Giardia lamblia	Beta tubulin	0.0503	0.4297	1
Trypanosoma brucei	alpha tubulin	0.0278	0.132	0.1757
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0278	0.132	0.0681
Echinococcus multilocularis	beta tubulin	0.0503	0.4297	0.3878
Toxoplasma gondii	beta-tubulin, putative	0.0503	0.4297	1
Trypanosoma brucei	alpha tubulin	0.0278	0.132	0.1757
Echinococcus granulosus	peroxisome assembly protein 26	0.0278	0.132	0.0681
Leishmania major	alpha tubulin	0.0278	0.132	0.1757
Leishmania major	alpha tubulin	0.0278	0.132	0.1757
Echinococcus multilocularis	tubulin alpha chain	0.0278	0.132	0.0681
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0278	0.132	0.3071
Echinococcus granulosus	Tubulin alpha 1 chain	0.0278	0.132	0.0681
Leishmania major	alpha tubulin	0.0278	0.132	0.1757
Schistosoma mansoni	tubulin subunit alpha	0.0278	0.132	0.1757
Echinococcus granulosus	beta tubulin	0.0503	0.4297	0.3878
Trypanosoma cruzi	beta tubulin, putative	0.0503	0.4297	1
Brugia malayi	Tubulin beta-1 chain	0.0503	0.4297	1
Leishmania major	alpha tubulin	0.0278	0.132	0.1757
Schistosoma mansoni	tubulin subunit beta	0.0503	0.4297	1
Trichomonas vaginalis	tubulin alpha chain, putative	0.023	0.0685	0.1594
Toxoplasma gondii	beta-1 tubulin, putative	0.0503	0.4297	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0278	0.132	0.3071
Loa Loa (eye worm)	alpha-tubulin	0.0278	0.132	0.3071
Leishmania major	beta tubulin	0.0503	0.4297	1
Brugia malayi	tubulin alpha-2 chain	0.0278	0.132	0.1757
Trichomonas vaginalis	tubulin beta chain, putative	0.0278	0.132	0.3071
Plasmodium falciparum	alpha tubulin 2	0.0278	0.132	0.1757
Brugia malayi	alpha-tubulin	0.0278	0.132	0.1757
Brugia malayi	Tubulin alpha chain	0.0278	0.132	0.1757
Giardia lamblia	Alpha-tubulin	0.0278	0.132	0.1757
Leishmania major	alpha tubulin	0.0278	0.132	0.1757
Leishmania major	beta tubulin	0.0503	0.4297	1
Echinococcus granulosus	Tubulin alpha 1 chain	0.0278	0.132	0.0681
Leishmania major	alpha tubulin	0.0278	0.132	0.1757
Trypanosoma brucei	beta tubulin	0.0503	0.4297	1
Echinococcus multilocularis	tubulin alpha chain	0.0278	0.132	0.0681
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0503	0.4297	0.3878
Trypanosoma brucei	beta tubulin	0.0503	0.4297	1
Schistosoma mansoni	alpha tubulin	0.0278	0.132	0.1757
Echinococcus granulosus	tubulin alpha chain	0.0278	0.132	0.0681
Leishmania major	beta tubulin	0.0503	0.4297	1
Echinococcus granulosus	tubulin beta 1 chain	0.0503	0.4297	0.3878
Echinococcus multilocularis	tubulin alpha 1C chain	0.0278	0.132	0.0681
Echinococcus granulosus	beta tubulin	0.0503	0.4297	0.3878
Brugia malayi	beta-tubulin, identical	0.0503	0.4297	1
Loa Loa (eye worm)	tubulin alpha-2 chain	0.0278	0.132	0.3071
Echinococcus granulosus	tubulin alpha 1C chain	0.0278	0.132	0.0681
Echinococcus granulosus	Tubulin beta 2C chain	0.0503	0.4297	0.3878
Schistosoma mansoni	tubulin subunit beta	0.0503	0.4297	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0503	0.4297	1
Leishmania major	alpha tubulin	0.0278	0.132	0.1757
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0278	0.132	0.3071
Trichomonas vaginalis	tubulin gamma chain, putative	0.023	0.0685	0.1594
Echinococcus multilocularis	tubulin subunit beta	0.0503	0.4297	0.3878
Echinococcus granulosus	Tubulin beta 2C chain	0.0503	0.4297	0.3878
Plasmodium falciparum	alpha tubulin 1	0.0278	0.132	0.1757
Echinococcus granulosus	tubulin alpha chain	0.0278	0.132	0.0681
Entamoeba histolytica	tubulin alpha chain, putative	0.0278	0.132	0.1757
Echinococcus granulosus	tubulin subunit TubB	0.0278	0.132	0.0681
Giardia lamblia	Beta tubulin	0.0503	0.4297	1
Echinococcus multilocularis	tubulin alpha chain	0.0278	0.132	0.0681
Leishmania major	beta tubulin	0.0503	0.4297	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0278	0.132	0.3071
Trichomonas vaginalis	tubulin beta chain, putative	0.0278	0.132	0.3071
Loa Loa (eye worm)	tubulin alpha chain	0.0278	0.132	0.3071
Trypanosoma cruzi	alpha tubulin, putative	0.0278	0.132	0.1757
Echinococcus granulosus	Tubulin beta 2C chain	0.0503	0.4297	0.3878
Toxoplasma gondii	beta tubulin	0.0503	0.4297	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0503	0.4297	0.3878
Loa Loa (eye worm)	tubulin beta chain	0.0503	0.4297	1
Loa Loa (eye worm)	BEN-1 protein	0.0503	0.4297	1
Echinococcus multilocularis	tubulin beta 1 chain	0.0503	0.4297	0.3878
Leishmania major	beta tubulin	0.0503	0.4297	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0503	0.4297	0.3878
Echinococcus multilocularis	beta tubulin	0.0503	0.4297	0.3878
Leishmania major	beta tubulin	0.0503	0.4297	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0503	0.4297	0.3878
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0278	0.132	0.3071
Echinococcus multilocularis	tubulin subunit TubB	0.0278	0.132	0.0681
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0278	0.132	0.0681
Echinococcus granulosus	tubulin alpha 1C chain	0.0278	0.132	0.0681
Echinococcus multilocularis	tubulin alpha 1C chain	0.0278	0.132	0.0681
Entamoeba histolytica	tubulin family protein	0.0503	0.4297	1
Leishmania major	alpha tubulin	0.0278	0.132	0.1757
Trypanosoma brucei	beta tubulin	0.0503	0.4297	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0503	0.4297	1
Leishmania major	beta tubulin	0.0503	0.4297	1
Leishmania major	beta tubulin	0.0503	0.4297	1
Plasmodium vivax	tubulin alpha chain, putative	0.0278	0.132	0.1757
Echinococcus granulosus	tubulin alpha 3 chain	0.0278	0.132	0.0681
Echinococcus granulosus	Tubulin beta 2C chain	0.0503	0.4297	0.3878
Leishmania major	beta tubulin	0.0503	0.4297	1
Echinococcus granulosus	tubulin alpha 3 chain	0.0278	0.132	0.0681
Leishmania major	alpha tubulin	0.0278	0.132	0.1757
Giardia lamblia	Alpha-tubulin	0.0278	0.132	0.1757
Echinococcus multilocularis	tubulin alpha chain	0.0278	0.132	0.0681
Loa Loa (eye worm)	tubulin alpha chain	0.0278	0.132	0.3071
Trichomonas vaginalis	tubulin, putative	0.0503	0.4297	1
Echinococcus granulosus	Tubulin alpha 1 chain	0.0278	0.132	0.0681
Leishmania major	beta tubulin	0.0503	0.4297	1
Trichomonas vaginalis	tubulin gamma chain, putative	0.0503	0.4297	1
Loa Loa (eye worm)	BEN-1 protein	0.0503	0.4297	1
Toxoplasma gondii	alpha-tubulin I, putative	0.0278	0.132	0.1757
Brugia malayi	tubulin alpha chain - mouse	0.0278	0.132	0.1757
Brugia malayi	Tubulin alpha-2 chain	0.0278	0.132	0.1757
Schistosoma mansoni	alpha tubulin	0.0278	0.132	0.1757
Echinococcus multilocularis	Tubulin beta 2C chain	0.0503	0.4297	0.3878
Schistosoma mansoni	tubulin subunit alpha	0.0278	0.132	0.1757
Trypanosoma brucei	beta tubulin	0.0503	0.4297	1
Entamoeba histolytica	tubulin alpha-1 chain	0.0278	0.132	0.1757
Echinococcus granulosus	Tubulin beta 2C chain	0.0503	0.4297	0.3878
Leishmania major	beta tubulin	0.0503	0.4297	1
Leishmania major	beta tubulin	0.0503	0.4297	1
Plasmodium vivax	tubulin beta chain, putative	0.0503	0.4297	1
Echinococcus multilocularis	tubulin alpha chain	0.0278	0.132	0.0681
Leishmania major	beta tubulin	0.0503	0.4297	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0278	0.132	0.3071
Leishmania major	beta tubulin	0.0503	0.4297	1
Echinococcus multilocularis	tubulin alpha 3 chain	0.0278	0.132	0.0681
Schistosoma mansoni	tubulin subunit alpha	0.0278	0.132	0.1757
Schistosoma mansoni	tubulin subunit beta	0.0503	0.4297	1
Echinococcus granulosus	tubulin alpha chain	0.0278	0.132	0.0681
Echinococcus granulosus	tubulin beta 4A class IVa	0.0503	0.4297	0.3878
Schistosoma mansoni	tubulin subunit beta	0.0503	0.4297	1
Echinococcus granulosus	alpha tubulin	0.0278	0.132	0.0681
Echinococcus multilocularis	hypothetical protein	0.0278	0.132	0.0681
Schistosoma mansoni	alpha tubulin	0.0278	0.132	0.1757
Loa Loa (eye worm)	hypothetical protein	0.0278	0.132	0.3071
Leishmania major	beta tubulin	0.0503	0.4297	1
Plasmodium vivax	tubulin alpha chain, putative	0.0278	0.132	0.1757
Trypanosoma brucei	alpha tubulin	0.0278	0.132	0.1757
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0278	0.132	0.0681
Leishmania major	beta tubulin	0.0503	0.4297	1
Brugia malayi	Tubulin alpha-2 chain	0.0278	0.132	0.1757
Loa Loa (eye worm)	tubulin beta-2A chain	0.0503	0.4297	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)		Binding affinity to N-terminal 8xHis-tagged human Mcl-1 (171 to 327 amino acid) expressed in Escherichia coli BL21 (DE3) at 5 uM after 2 hrs by fluorescence polarization assay	ChEMBL.	23030453
IC50 (binding)	= 1.3 nM	Binding affinity to BCL2 (unknown origin) after 2 hrs by fluorescence polarization assay	ChEMBL.	23448298
IC50 (binding)	= 6 nM	Inhibition of human N-terminal His8-tagged Bcl-XL expressed in Escherichia coli BL21(DE3) assessed as inhibition of Fluorescein-labeled BAK binding after 1 to 2 hrs by fluorescence polarization assay	ChEMBL.	22747598
IC50 (binding)	= 6 nM	Binding affinity to BCL-XL (unknown origin) after 2 hrs by fluorescence polarization assay	ChEMBL.	23448298
IC50 (functional)	= 93 nM	Antiproliferative activity against human NCI-H1417 cells after 4 days by WST8 assay	ChEMBL.	22747598
IC50 (binding)	> 2 uM	Inhibition of human N-terminal His8-tagged Mcl1 expressed in Escherichia coli BL21(DE3) assessed as inhibition of Fluorescein-labeled BID binding after 1 to 2 hrs by fluorescence polarization assay	ChEMBL.	22747598
Ki (binding)	< 1 nM	Inhibition of human N-terminal His8-tagged Bcl-XL expressed in Escherichia coli BL21(DE3) assessed as inhibition of Fluorescein-labeled BAK binding after 1 to 2 hrs by fluorescence polarization assay	ChEMBL.	22747598
Ki (binding)	< 1 nM	Binding affinity to N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay	ChEMBL.	23030453

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	22747598

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: CHEMBL2159737

Bibliographic References

3 literature references were 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 1722945