TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 1017.34 | Formula: C53H92N8O11
H donors: 4 H acceptors: 10 LogP: 7.34 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: CC[C@@H]([C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)N(C)C(=O)C(NC(=O)[C@@H](C(C)C)N(C(=O)[C@@H](OC(=O)[C@@H](N(C(=O)[C@H](NC(=O)[C@H](N(C1=O)C)C(C)C)CC(C)C)C)C(O)(C)C)[C@@H](CC)C)C)C1CCCCC1)C
InChi: 1S/C53H92N8O11/c1-18-32(9)38-49(67)58(15)40(30(5)6)45(63)54-36(28-29(3)4)48(66)60(17)43(53(12,13)71)52(70)72-42(33(10)19-2)51(69)59(16)41(31(7)8)46(64)56-39(35-24-21-20-22-25-35)50(68)57(14)34(11)47(65)61-27-23-26-37(61)44(62)55-38/h29-43,71H,18-28H2,1-17H3,(H,54,63)(H,55,62)(H,56,64)/t32?,33?,34-,36+,37+,38+,39?,40+,41+,42-,43-/m1/s1
InChiKey: LUHVMRPDAAASAC-FDNYUYJASA-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
Schistosoma mansoni	cellular tumor antigen P53	0.0054	0.0063	0.0063
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0003	0.0003
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0015	0.0003	0.0003
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0033	0.0031	0.0031
Schistosoma mansoni	transcription factor LCR-F1	0.0038	0.0038	0.0038
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0015	0.0003	0.0003
Brugia malayi	Serine/threonine-protein kinase Pim-3	0.0821	0.1237	0.1237
Trichomonas vaginalis	set domain proteins, putative	0.026	0.0378	1
Schistosoma mansoni	hypothetical protein	0.0015	0.0003	0.0003
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0021	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0046	0.0052	0.0052
Brugia malayi	latrophilin 2 splice variant baaae	0.0032	0.0029	0.0029
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0046	0.0052	0.0052
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0015	0.0003	0.0003
Loa Loa (eye worm)	CAMK/PIM protein kinase	0.0821	0.1237	0.1237
Echinococcus multilocularis	sodium bile acid cotransporter	0.6546	1	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0015	0.0003	0.0003
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0021	1
Brugia malayi	hypothetical protein	0.0027	0.0021	0.0021
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0029	0.0029
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0038	0.0038	0.0038
Loa Loa (eye worm)	CAMK/PIM protein kinase	0.0821	0.1237	0.1237
Trypanosoma brucei	PAB1-binding protein , putative	0.0027	0.0021	0.5
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0033	0.0031	1
Echinococcus multilocularis	tumor protein p63	0.037	0.0547	0.0547
Schistosoma mansoni	sodium-bile acid cotransporter related	0.2655	0.4043	0.4043
Plasmodium vivax	ataxin-2 like protein, putative	0.0027	0.0021	0.7021
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0033	0.0031	0.0031
Schistosoma mansoni	serine/threonine protein kinase	0.0821	0.1237	0.1237
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.0021	0.5
Entamoeba histolytica	hypothetical protein	0.0038	0.0038	1
Onchocerca volvulus		0.0033	0.0031	0.0031
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0015	0.0003	0.0003
Toxoplasma gondii	LsmAD domain-containing protein	0.0027	0.0021	0.7021
Schistosoma mansoni	microtubule-associated protein tau	0.0757	0.1138	0.1138
Schistosoma mansoni	hypothetical protein	0.0015	0.0003	0.0003
Echinococcus multilocularis	microtubule associated protein 2	0.0757	0.1138	0.1138
Brugia malayi	hypothetical protein	0.0038	0.0038	0.0038
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0228	0.033	0.033
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0032	0.0029	0.0029
Echinococcus granulosus	sodium bile acid cotransporter	0.6546	1	1
Entamoeba histolytica	hypothetical protein	0.0038	0.0038	1
Schistosoma mansoni	hypothetical protein	0.0015	0.0003	0.0003
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0031	0.0031
Schistosoma mansoni	hypothetical protein	0.0015	0.0003	0.0003
Echinococcus granulosus	microtubule associated protein 2	0.0757	0.1138	0.1138
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0038	0.0038	0.0038
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0015	0.0003	0.0003
Echinococcus multilocularis	proto oncogene serine:threonine protein kinase	0.0821	0.1237	0.1237
Schistosoma mansoni	sodium-bile acid cotransporter	0.3892	0.5937	0.5937
Brugia malayi	Pre-SET motif family protein	0.0228	0.033	0.033
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0031	0.0031
Onchocerca volvulus	Serine\/threonine protein kinase homolog	0.0821	0.1237	0.1237
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0031	0.0031
Onchocerca volvulus		0.026	0.0378	0.0378
Echinococcus multilocularis	sodium bile acid cotransporter	0.6546	1	1
Brugia malayi	hypothetical protein	0.0017	0.0007	0.0007
Echinococcus granulosus	histone lysine methyltransferase setb	0.0033	0.0031	0.0031
Brugia malayi	Pre-SET motif family protein	0.0033	0.0031	0.0031
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0046	0.0052	0.0052
Brugia malayi	Latrophilin receptor protein 2	0.0015	0.0003	0.0003
Echinococcus multilocularis	GPCR, family 2	0.0015	0.0003	0.0003
Echinococcus multilocularis	sodium bile acid cotransporter	0.6546	1	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0031	0.0031
Schistosoma mansoni	sodium-bile acid cotransporter related	0.6546	1	1
Echinococcus granulosus	sodium bile acid cotransporter	0.6546	1	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0021	0.0021
Echinococcus granulosus	proto oncogene serine:threonine protein kinase	0.0821	0.1237	0.1237
Onchocerca volvulus		0.0054	0.0063	0.0063
Plasmodium vivax	SET domain protein, putative	0.0033	0.0031	1
Brugia malayi	Protein kinase domain containing protein	0.0821	0.1237	0.1237
Onchocerca volvulus		0.6546	1	1
Leishmania major	hypothetical protein, conserved	0.0027	0.0021	1
Entamoeba histolytica	hypothetical protein	0.0038	0.0038	1
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0033	0.0031	0.0031
Loa Loa (eye worm)	hypothetical protein	0.6546	1	1
Entamoeba histolytica	hypothetical protein	0.0038	0.0038	1
Mycobacterium tuberculosis	Probable transmembrane multidrug efflux pump	0.0013	0	0.5
Echinococcus granulosus	sodium bile acid cotransporter	0.6546	1	1
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0052	0.0052
Echinococcus granulosus	tumor protein p63	0.037	0.0547	0.0547
Schistosoma mansoni	hypothetical protein	0.0038	0.0038	0.0038
Echinococcus granulosus	GPCR family 2	0.0015	0.0003	0.0003
Schistosoma mansoni	hypothetical protein	0.0032	0.0029	0.0029
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.0021	0.5
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0063	0.0063
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.0013	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC20 (binding)	= 1.17 uM	Human MDR1 Pgp inhibitory activity by using standard calcein-AM efflux method with the human leukemia CEM cells.	ChEMBL.	10891114
IC50 (binding)	> 2.91 uM	Human MDR1 Pgp inhibitory activity by using standard calcein-AM efflux method with the human leukemia CEM cells.	ChEMBL.	10891114
MIC (functional)	= 0.4 ug ml-1	Minimum growth-inhibitory concentration against S. cerevisiae ATCC 9763 by agar dilution method by the suspension of a fungi containing ~5 x 10e (7) cells/mL.	ChEMBL.	10891114
Pgp AbA/analogue ratio (functional)	= 0.6	Direct comparison of the antifungal activities with the relative Pgp-inhibitory potencies, calculated by comparing microg/mL IC50(or IC20).	ChEMBL.	10891114
Pgp AbA/analogue ratio (functional)	= 1	Relative Pgp inhibitory activity (in Human MDR1 cells) compared to AbA	ChEMBL.	10891114

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: 237779

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 400977