TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 982.042 | Formula: C52H70BF2N9O5S
H donors: 4 H acceptors: 7 LogP: 7.49 Rotable bonds: 26
Rule of 5 violations (Lipinski): 2
SMILES: NCc1ccc(cc1)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](n1nnc(c1)CCCCC1=C2C(=CC(=[N+]2[B-](n2c1c(C)cc2C)(F)F)C)C)Cc1ccccc1)CC(C)C)CC(C)C)/C=C/S(=O)(=O)C
InChi: 1S/C52H70BF2N9O5S/c1-33(2)25-45(50(65)57-42(23-24-70(9,68)69)29-40-19-21-41(31-56)22-20-40)58-51(66)46(26-34(3)4)59-52(67)47(30-39-15-11-10-12-16-39)62-32-43(60-61-62)17-13-14-18-44-48-35(5)27-37(7)63(48)53(54,55)64-38(8)28-36(6)49(44)64/h10-12,15-16,19-24,27-28,32-34,42,45-47H,13-14,17-18,25-26,29-31,56H2,1-9H3,(H,57,65)(H,58,66)(H,59,67)/b24-23+/t42-,45+,46+,47+/m1/s1
InChiKey: ILAPBGOMWKEPQX-ODYBPYSZSA-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	sphingomyelin synthase protein 1	0.0049	0.0385	1
Echinococcus granulosus	multidrug resistance protein 1	0.0021	0.0072	0.1859
Echinococcus granulosus	sphingomyelin synthase protein 1	0.0049	0.0385	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0021	0.0072	0.1859
Plasmodium falciparum	sphingomyelin synthase 1, putative	0.0049	0.0385	1
Trichomonas vaginalis	ABC transporter, putative	0.0021	0.0072	0.1859
Schistosoma mansoni	spingomyelin synthetase-related	0.0049	0.0385	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0021	0.0072	0.1859
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0021	0.0072	0.1859
Brugia malayi	Phosphatidylcholine:ceramide cholinephosphotransferase 1	0.0049	0.0385	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0021	0.0072	0.1859
Trichomonas vaginalis	sphingomyelin synthetase, putative	0.0049	0.0385	1
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0021	0.0072	0.1859
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0021	0.0072	0.1859
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.0021	0.0072	0.5
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0021	0.0072	0.1859
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0021	0.0072	0.1859
Brugia malayi	Phosphatidylcholine:ceramide cholinephosphotransferase 1	0.0049	0.0385	1
Trichomonas vaginalis	sphingomyelin synthetase, putative	0.0049	0.0385	1
Trichomonas vaginalis	abcb9, putative	0.0021	0.0072	0.1859
Trichomonas vaginalis	taga, putative	0.0021	0.0072	0.1859
Trichomonas vaginalis	ABC transporter, putative	0.0021	0.0072	0.1859
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0021	0.0072	0.1859
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0021	0.0072	0.1859
Trichomonas vaginalis	ABC transporter, putative	0.0021	0.0072	0.1859
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0385	1
Trypanosoma cruzi	sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional	0.046	0.5051	0.5
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0021	0.0072	0.1859
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0021	0.0072	0.1859
Trichomonas vaginalis	hypothetical protein	0.0049	0.0385	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0021	0.0072	0.1859
Brugia malayi	Phosphatidylcholine:ceramide cholinephosphotransferase 2	0.0049	0.0385	1
Trypanosoma brucei	sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional	0.046	0.5051	1
Trichomonas vaginalis	conserved hypothetical protein	0.0049	0.0385	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0021	0.0072	0.1859
Toxoplasma gondii	hypothetical protein	0.0049	0.0385	1
Echinococcus granulosus	multidrug resistance protein 1	0.0021	0.0072	0.1859
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0072	0.0082
Trichomonas vaginalis	abcb9, putative	0.0021	0.0072	0.1859
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0021	0.0072	0.1859
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0385	1
Entamoeba histolytica	hypothetical protein	0.0049	0.0385	0.0316
Onchocerca volvulus		0.0021	0.0072	0.5
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0021	0.0072	0.1859
Entamoeba histolytica	hypothetical protein	0.0049	0.0385	0.0316
Echinococcus multilocularis	multidrug resistance protein 1	0.0021	0.0072	0.1859
Echinococcus granulosus	5'partial\|ATP binding cassette sub family B	0.0021	0.0069	0.1792
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0021	0.0072	0.1859
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0021	0.0072	0.1859
Trypanosoma brucei	sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional	0.046	0.5051	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0385	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0021	0.0072	0.1859
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0021	0.0072	0.1859
Plasmodium vivax	sphingomyelin synthase 2, putative	0.0049	0.0385	1
Trichomonas vaginalis	sphingomyelin synthetase, putative	0.0049	0.0385	1
Trichomonas vaginalis	abcb9, putative	0.0021	0.0072	0.1859
Brugia malayi	Phosphatidylcholine:ceramide cholinephosphotransferase 3	0.0049	0.0385	1
Entamoeba histolytica	hypothetical protein	0.0049	0.0385	0.0316
Entamoeba histolytica	hypothetical protein	0.0049	0.0385	0.0316
Brugia malayi	Sphingomyelin synthase-related 1	0.0049	0.0385	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0021	0.0072	0.1859
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.0021	0.0072	0.0082
Echinococcus granulosus	multidrug resistance protein 1	0.0021	0.0072	0.1859
Echinococcus multilocularis	ATP binding cassette sub family B	0.0021	0.0069	0.1792
Entamoeba histolytica	hypothetical protein	0.0049	0.0385	0.0316
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0385	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0021	0.0072	0.1859
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0385	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0021	0.0072	0.1859
Trichomonas vaginalis	ABC transporter, putative	0.0021	0.0072	0.1859
Trichomonas vaginalis	sphingomyelin synthetase, putative	0.0049	0.0385	1
Trypanosoma cruzi	sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional	0.046	0.5051	0.5
Entamoeba histolytica	hypothetical membrane-spanning protein	0.0049	0.0385	0.0316
Leishmania major	phosphatidylcholine:ceramide cholinephosphotransferase 2	0.046	0.5051	1
Echinococcus multilocularis	multidrug resistance protein 1	0.0021	0.0072	0.1859
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0021	0.0072	0.1859
Loa Loa (eye worm)	multidrug resistance protein 3	0.0021	0.0072	0.0082
Plasmodium falciparum	sphingomyelin synthase 1, putative	0.0049	0.0385	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0021	0.0072	0.1859
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0021	0.0072	0.1859
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0072	0.0082
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0021	0.0072	0.1859
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0021	0.0072	0.1859
Plasmodium vivax	sphingomyelin synthase 1, putative	0.0049	0.0385	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0385	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0021	0.0072	0.1859
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0021	0.0072	0.1859
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0021	0.0072	0.1859
Plasmodium falciparum	sphingomyelin synthase 2, putative	0.0049	0.0385	1
Brugia malayi	Phosphatidylcholine:ceramide cholinephosphotransferase 2	0.0049	0.0385	1
Mycobacterium tuberculosis	Probable transmembrane multidrug efflux pump	0.0021	0.0072	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)		Inhibition of chymotrypsin-like activity of proteasome beta 5 subunit in HEK-293T cell lysates after 1 hr by SDS-PAGE analysis	ChEMBL.	23320547
Inhibition (binding)		Inhibition of trypsin-like activity of proteasome beta 2 subunit in HEK-293T cell lysates after 1 hr by SDS-PAGE analysis	ChEMBL.	23320547

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: CHEMBL2326268

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 1729061