TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 607.588 | Formula: C30H36Cl2N2O5S
H donors: 1 H acceptors: 5 LogP: 5.16 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)C[C@@]1(C)C[C@H](c2cccc(c2)Cl)[C@H](N(C1=O)[C@@H](C1CC1)CS(=O)(=O)N1CCCCC1)c1ccc(cc1)Cl
InChi: 1S/C30H36Cl2N2O5S/c1-30(18-27(35)36)17-25(22-6-5-7-24(32)16-22)28(21-10-12-23(31)13-11-21)34(29(30)37)26(20-8-9-20)19-40(38,39)33-14-3-2-4-15-33/h5-7,10-13,16,20,25-26,28H,2-4,8-9,14-15,17-19H2,1H3,(H,35,36)/t25-,26-,28-,30-/m1/s1
InChiKey: HLRWFQSMFDJFQQ-QXMDYEBFSA-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	MDM2 proto-oncogene, E3 ubiquitin protein ligase	Starlite/ChEMBL	References

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
Chlamydia trachomatis	glutamine binding protein	0.0039	0	0.5
Plasmodium falciparum	alpha tubulin 1	0.0231	0.5654	0.5079
Leishmania major	alpha tubulin	0.0231	0.5654	0.5079
Schistosoma mansoni	tubulin subunit alpha	0.0231	0.5654	0.5079
Brugia malayi	alpha-tubulin	0.0231	0.5654	0.5079
Echinococcus granulosus	Tubulin beta 2C chain	0.0378	1	1
Schistosoma mansoni	tubulin subunit beta	0.0378	1	1
Trichomonas vaginalis	tubulin gamma chain, putative	0.0182	0.4208	0.3442
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0128	0.2613	0.1637
Entamoeba histolytica	tubulin family protein	0.0378	1	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0378	1	1
Echinococcus multilocularis	tubulin alpha chain	0.0231	0.5654	0.5447
Trichomonas vaginalis	tubulin beta chain, putative	0.0103	0.1874	0.0801
Leishmania major	alpha tubulin	0.0231	0.5654	0.5079
Loa Loa (eye worm)	BEN-1 protein	0.0378	1	1
Schistosoma mansoni	tubulin subunit beta	0.0378	1	1
Leishmania major	beta tubulin	0.0378	1	1
Leishmania major	alpha tubulin	0.0231	0.5654	0.5079
Trypanosoma cruzi	epsilon tubulin, putative	0.0182	0.4208	0.3442
Schistosoma mansoni	alpha tubulin	0.0231	0.5654	0.5079
Leishmania major	alpha tubulin	0.0231	0.5654	0.5079
Echinococcus granulosus	tubulin alpha chain	0.0231	0.5654	0.5447
Trypanosoma cruzi	alpha tubulin, putative	0.0231	0.5654	0.5079
Echinococcus multilocularis	tubulin alpha chain	0.0231	0.5654	0.5447
Echinococcus granulosus	Tubulin beta 2C chain	0.0378	1	1
Leishmania major	gamma-tubulin	0.0182	0.4208	0.3442
Echinococcus multilocularis	tubulin beta 1 chain	0.0378	1	1
Loa Loa (eye worm)	tubulin alpha chain	0.0231	0.5654	0.5528
Echinococcus granulosus	peroxisome assembly protein 26	0.0231	0.5654	0.5447
Trypanosoma brucei	epsilon tubulin	0.0182	0.4208	0.3442
Echinococcus multilocularis	Tubulin beta 2C chain	0.0378	1	1
Trypanosoma brucei	beta tubulin	0.0182	0.4208	0.3442
Echinococcus multilocularis	tubulin alpha 3 chain	0.0231	0.5654	0.5447
Echinococcus multilocularis	tubulin alpha chain	0.0231	0.5654	0.5447
Schistosoma mansoni	tubulin subunit alpha	0.0231	0.5654	0.5079
Mycobacterium tuberculosis	Cell division protein FtsZ	0.0079	0.1167	1
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0378	1	1
Trichomonas vaginalis	tubulin, putative	0.0378	1	1
Leishmania major	beta tubulin	0.0378	1	1
Leishmania major	alpha tubulin	0.0231	0.5654	0.5079
Brugia malayi	Tubulin beta chain	0.0103	0.1874	0.0801
Toxoplasma gondii	tubulin/FtsZ family, GTPase domain-containing protein	0.0182	0.4208	0.3442
Brugia malayi	tubulin alpha-2 chain	0.0231	0.5654	0.5079
Brugia malayi	Tubulin alpha-2 chain	0.0231	0.5654	0.5079
Leishmania major	alpha tubulin	0.0231	0.5654	0.5079
Leishmania major	beta tubulin	0.0378	1	1
Leishmania major	beta tubulin	0.0378	1	1
Loa Loa (eye worm)	alpha-tubulin	0.0231	0.5654	0.5528
Loa Loa (eye worm)	tubulin alpha chain	0.0231	0.5654	0.5528
Echinococcus granulosus	tubulin beta 1 chain	0.0378	1	1
Leishmania major	alpha tubulin	0.0231	0.5654	0.5079
Echinococcus multilocularis	tubulin alpha 1C chain	0.0231	0.5654	0.5447
Leishmania major	alpha tubulin	0.0231	0.5654	0.5079
Echinococcus multilocularis	hypothetical protein	0.0231	0.5654	0.5447
Giardia lamblia	Beta tubulin	0.0378	1	1
Schistosoma mansoni	tubulin subunit beta	0.0378	1	1
Trichomonas vaginalis	tubulin gamma chain, putative	0.0378	1	1
Leishmania major	beta tubulin	0.0378	1	1
Trypanosoma brucei	beta tubulin	0.0378	1	1
Plasmodium vivax	tubulin beta chain, putative	0.0378	1	1
Echinococcus multilocularis	tubulin alpha	0.0182	0.4208	0.3932
Trypanosoma brucei	alpha tubulin	0.0231	0.5654	0.5079
Trypanosoma brucei	alpha tubulin, putative	0.0103	0.1874	0.0801
Leishmania major	alpha tubulin	0.0231	0.5654	0.5079
Onchocerca volvulus		0.0103	0.1874	0.5
Trichomonas vaginalis	tubulin beta chain, putative	0.0231	0.5654	0.5079
Entamoeba histolytica	tubulin alpha chain, putative	0.0231	0.5654	0.2497
Plasmodium falciparum	alpha tubulin 2	0.0231	0.5654	0.5079
Loa Loa (eye worm)	tubulin beta chain	0.0378	1	1
Echinococcus multilocularis	tubulin alpha 3 chain	0.0231	0.5654	0.5447
Plasmodium vivax	tubulin epsilon chain, putative	0.0182	0.4208	0.3442
Trichomonas vaginalis	tubulin beta chain, putative	0.0378	1	1
Echinococcus granulosus	tubulin gamma 1 chain	0.0182	0.4208	0.3932
Leishmania major	beta tubulin	0.0378	1	1
Brugia malayi	tubulin alpha chain - mouse	0.0231	0.5654	0.5079
Echinococcus multilocularis	tubulin subunit beta	0.0378	1	1
Echinococcus granulosus	tubulin epsilon chain	0.0182	0.4208	0.3932
Loa Loa (eye worm)	hypothetical protein	0.0152	0.3321	0.3128
Echinococcus granulosus	Tubulin beta 2C chain	0.0378	1	1
Trypanosoma cruzi	epsilon tubulin, putative	0.0182	0.4208	0.3442
Trypanosoma brucei	epsilon tubulin	0.0182	0.4208	0.3442
Trypanosoma cruzi	beta tubulin, putative	0.0378	1	1
Brugia malayi	Tubulin gamma chain	0.0182	0.4208	0.3442
Trypanosoma cruzi	tubulin gamma chain	0.0182	0.4208	0.3442
Loa Loa (eye worm)	tubulin beta-1 chain	0.0378	1	1
Toxoplasma gondii	alpha-tubulin I, putative	0.0231	0.5654	0.5079
Loa Loa (eye worm)	tubulin alpha 2	0.0152	0.3321	0.3128
Trypanosoma brucei	beta tubulin	0.0378	1	1
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0231	0.5654	0.5447
Giardia lamblia	Beta tubulin	0.0378	1	1
Echinococcus granulosus	alpha tubulin	0.0231	0.5654	0.5447
Loa Loa (eye worm)	tubulin alpha-3 chain	0.0128	0.2613	0.24
Leishmania major	beta tubulin	0.0378	1	1
Trichomonas vaginalis	tubulin alpha chain, putative	0.0103	0.1874	0.0801
Loa Loa (eye worm)	BEN-1 protein	0.0378	1	1
Echinococcus multilocularis	tubulin gamma 1 chain	0.0182	0.4208	0.3932
Echinococcus multilocularis	Tubulin beta 2C chain	0.0378	1	1
Echinococcus granulosus	tubulin beta 4A class IVa	0.0378	1	1
Trichomonas vaginalis	tubulin, putative	0.0103	0.1874	0.0801
Loa Loa (eye worm)	tubulin gamma chain	0.0182	0.4208	0.404
Leishmania major	alpha tubulin	0.0231	0.5654	0.5079
Echinococcus granulosus	tubulin alpha 1C chain	0.0231	0.5654	0.5447
Loa Loa (eye worm)	hypothetical protein	0.0128	0.2613	0.24
Echinococcus granulosus	Tubulin beta 2C chain	0.0378	1	1
Trichomonas vaginalis	tubulin alpha chain, putative	0.0378	1	1
Echinococcus multilocularis	tubulin epsilon chain	0.0182	0.4208	0.3932
Brugia malayi	Tubulin alpha chain	0.0231	0.5654	0.5079
Loa Loa (eye worm)	tubulin alpha 2	0.0152	0.3321	0.3128
Loa Loa (eye worm)	alpha-tubulin isotype 2	0.0152	0.3321	0.3128
Schistosoma mansoni	tubulin subunit beta	0.0378	1	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0231	0.5654	0.5079
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0231	0.5654	0.5447
Giardia lamblia	Alpha-tubulin	0.0231	0.5654	0.5079
Giardia lamblia	Gamma tubulin	0.0182	0.4208	0.3442
Echinococcus multilocularis	tubulin alpha chain	0.0231	0.5654	0.5447
Trichomonas vaginalis	tubulin gamma chain, putative	0.0182	0.4208	0.3442
Plasmodium falciparum	tubulin beta chain	0.0378	1	1
Loa Loa (eye worm)	hypothetical protein	0.0231	0.5654	0.5528
Plasmodium vivax	tubulin gamma chain, putative	0.0182	0.4208	0.3442
Trypanosoma brucei	epsilon tubulin	0.0182	0.4208	0.3442
Trypanosoma brucei	alpha tubulin	0.0231	0.5654	0.5079
Mycobacterium ulcerans	cell division protein FtsZ	0.0079	0.1167	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0231	0.5654	0.5079
Schistosoma mansoni	tubulin subunit alpha	0.0231	0.5654	0.5079
Echinococcus granulosus	tubulin alpha chain	0.0231	0.5654	0.5447
Echinococcus multilocularis	tubulin subunit TubB	0.0231	0.5654	0.5447
Entamoeba histolytica	tubulin alpha-1 chain	0.0231	0.5654	0.2497
Echinococcus multilocularis	peroxisome assembly protein 26	0.0231	0.5654	0.5447
Echinococcus granulosus	tubulin alpha chain	0.0231	0.5654	0.5447
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0231	0.5654	0.5079
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0103	0.1874	0.0801
Leishmania major	beta tubulin	0.0378	1	1
Trypanosoma brucei	beta tubulin	0.0378	1	1
Echinococcus granulosus	tubulin alpha	0.0182	0.4208	0.3932
Echinococcus granulosus	Tubulin alpha 1 chain	0.0231	0.5654	0.5447
Schistosoma mansoni	tubulin subunit beta	0.0378	1	1
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0231	0.5654	0.5447
Loa Loa (eye worm)	tubulin alpha-2 chain	0.0231	0.5654	0.5528
Loa Loa (eye worm)	alpha-tubulin	0.0231	0.5654	0.5528
Echinococcus multilocularis	beta tubulin	0.0378	1	1
Brugia malayi	beta-tubulin, identical	0.0378	1	1
Chlamydia trachomatis	arginine ABC transporter substrate-binding protein ArtJ	0.0039	0	0.5
Echinococcus multilocularis	beta tubulin	0.0378	1	1
Echinococcus granulosus	beta tubulin	0.0378	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0231	0.5654	0.5079
Echinococcus multilocularis	tubulin alpha 1C chain	0.0231	0.5654	0.5447
Echinococcus granulosus	tubulin alpha chain	0.0231	0.5654	0.5447
Trichomonas vaginalis	tubulin beta chain, putative	0.0231	0.5654	0.5079
Leishmania major	beta tubulin	0.0378	1	1
Leishmania major	beta tubulin	0.0378	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0231	0.5654	0.5079
Leishmania major	beta tubulin	0.0378	1	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0378	1	1
Plasmodium falciparum	tubulin gamma chain	0.0182	0.4208	0.3442
Echinococcus granulosus	tubulin alpha 3 chain	0.0231	0.5654	0.5447
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0152	0.3321	0.2438
Giardia lamblia	Alpha-tubulin	0.0231	0.5654	0.5079
Toxoplasma gondii	beta-1 tubulin, putative	0.0378	1	1
Plasmodium vivax	tubulin alpha chain, putative	0.0231	0.5654	0.5079
Toxoplasma gondii	alpha tubulin TUBA1	0.0231	0.5654	0.5079
Trypanosoma brucei	alpha tubulin	0.0231	0.5654	0.5079
Echinococcus granulosus	Tubulin beta 2C chain	0.0378	1	1
Trichomonas vaginalis	tubulin alpha chain, putative	0.0103	0.1874	0.0801
Loa Loa (eye worm)	tubulin beta-2A chain	0.0378	1	1
Echinococcus multilocularis	tubulin alpha chain	0.0231	0.5654	0.5447
Leishmania major	beta tubulin	0.0378	1	1
Treponema pallidum	cell division protein FtsZ	0.0079	0.1167	1
Leishmania major	beta tubulin	0.0378	1	1
Leishmania major	alpha tubulin	0.0231	0.5654	0.5079
Echinococcus granulosus	tubulin delta chain	0.0079	0.1167	0.0746
Schistosoma mansoni	tubulin subunit gamma	0.0182	0.4208	0.3442
Echinococcus granulosus	tubulin subunit beta	0.0378	1	1
Echinococcus granulosus	beta tubulin	0.0378	1	1
Schistosoma mansoni	tubulin subunit beta	0.0378	1	1
Leishmania major	beta tubulin	0.0378	1	1
Loa Loa (eye worm)	tubulin beta-4 chain	0.0378	1	1
Echinococcus multilocularis	tubulin delta chain	0.0079	0.1167	0.0746
Leishmania major	epsilon tubulin, putative	0.0182	0.4208	0.3442
Echinococcus granulosus	Tubulin alpha 1 chain	0.0231	0.5654	0.5447
Toxoplasma gondii	beta tubulin	0.0378	1	1
Entamoeba histolytica	tubulin family protein	0.0378	1	1
Echinococcus granulosus	Tubulin alpha 1 chain	0.0231	0.5654	0.5447
Trypanosoma brucei	alpha tubulin	0.0231	0.5654	0.5079
Leishmania major	alpha tubulin	0.0231	0.5654	0.5079
Leishmania major	beta tubulin	0.0378	1	1
Trichomonas vaginalis	tubulin alpha chain, putative	0.0103	0.1874	0.0801
Schistosoma mansoni	alpha tubulin	0.0231	0.5654	0.5079
Plasmodium vivax	tubulin alpha chain, putative	0.0231	0.5654	0.5079
Giardia lamblia	Beta tubulin	0.0378	1	1
Trypanosoma brucei	beta tubulin	0.0378	1	1
Loa Loa (eye worm)	tubulin beta chain	0.0079	0.1167	0.0912
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0231	0.5654	0.5079
Leishmania major	beta tubulin	0.0378	1	1
Wolbachia endosymbiont of Brugia malayi	cell division protein FtsZ	0.0079	0.1167	0.5
Brugia malayi	Tubulin alpha-2 chain	0.0231	0.5654	0.5079
Schistosoma mansoni	tubulin subunit epsilon	0.0182	0.4208	0.3442
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0378	1	1
Toxoplasma gondii	beta-tubulin, putative	0.0378	1	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0378	1	1
Loa Loa (eye worm)	beta-tubulin	0.0378	1	1
Mycobacterium leprae	cell division protein FtsZ	0.0079	0.1167	0.5
Trypanosoma brucei	tubulin gamma chain	0.0182	0.4208	0.3442
Trichomonas vaginalis	tubulin beta chain, putative	0.0231	0.5654	0.5079
Echinococcus granulosus	tubulin alpha 1C chain	0.0231	0.5654	0.5447
Leishmania major	beta tubulin	0.0378	1	1
Leishmania major	beta tubulin	0.0378	1	1
Schistosoma mansoni	alpha tubulin	0.0231	0.5654	0.5079
Trichomonas vaginalis	tubulin alpha chain, putative	0.0182	0.4208	0.3442
Echinococcus granulosus	tubulin alpha 3 chain	0.0231	0.5654	0.5447
Trichomonas vaginalis	tubulin, putative	0.0103	0.1874	0.0801
Echinococcus granulosus	tubulin alpha chain	0.0231	0.5654	0.5447
Plasmodium falciparum	tubulin epsilon chain, putative	0.0182	0.4208	0.3442
Echinococcus multilocularis	Tubulin beta 2C chain	0.0378	1	1
Echinococcus granulosus	tubulin subunit TubB	0.0231	0.5654	0.5447

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.64 nM	Binding affinity to human GST-thrombin-tagged MDM2 assessed as inhibition of interaction with human p53 after 1 hr by HTRF assay in presence of 15% human serum	ChEMBL.	25042256
IC50 (functional)	= 14 nM	Antiproliferative activity against human SJSA1 cells assessed as inhibition of EdU incorporation after 1 hr by Click-iT EdU HCS assay in presence of 10% human serum	ChEMBL.	25042256

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	25042256

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: CHEMBL3318766

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 920517