Detailed information for compound 158558

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 819.931 | Formula: C42H61NO15
  • H donors: 4 H acceptors: 9 LogP: 2.84 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: C/C=C/C(C(C(=O)OC1CC2(O)C(OC(=O)C3CCCCC3)C3C4(COC4CC(C3(C(=O)C(C(=C1C)C2(C)C)OC(=O)C)C)O)OC(=O)C)O)NC(=O)OC(C)(C)C
  • InChi: 1S/C42H61NO15/c1-11-15-25(43-37(51)58-38(5,6)7)30(47)36(50)55-26-19-42(52)34(56-35(49)24-16-13-12-14-17-24)32-40(10,27(46)18-28-41(32,20-53-28)57-23(4)45)33(48)31(54-22(3)44)29(21(26)2)39(42,8)9/h11,15,24-28,30-32,34,46-47,52H,12-14,16-20H2,1-10H3,(H,43,51)/b15-11+
  • InChiKey: VARMQVXHTWHHLL-RVDMUPIBSA-N  

Network

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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

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis CD36 class B scavenger receptor 0.013 0.266 0.581
Echinococcus granulosus CD36 class B scavenger receptor 0.013 0.266 0.581
Onchocerca volvulus Lysosome membrane protein 2 homolog 0.013 0.266 0.5
Brugia malayi isocitrate dehydrogenase 0.0048 0.0016 0.0016
Brugia malayi TAR-binding protein 0.0188 0.4566 0.4566
Brugia malayi RNA binding protein 0.0188 0.4566 0.4566
Schistosoma mansoni hypothetical protein 0.0243 0.6344 1
Trypanosoma brucei PAB1-binding protein , putative 0.0074 0.0854 1
Brugia malayi hypothetical protein 0.0049 0.0036 0.0036
Brugia malayi Isocitrate dehydrogenase 0.0048 0.0016 0.0016
Echinococcus granulosus tar DNA binding protein 0.0188 0.4566 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0112 0.21 0.4581
Schistosoma mansoni tar DNA-binding protein 0.0188 0.4566 0.7192
Schistosoma mansoni hypothetical protein 0.0112 0.21 0.3294
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0112 0.21 0.4581
Brugia malayi hypothetical protein 0.0049 0.0036 0.0036
Trypanosoma cruzi PAB1-binding protein , putative 0.0074 0.0854 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.0036 0.0021
Echinococcus multilocularis CD36 class B scavenger receptor 0.013 0.266 0.581
Loa Loa (eye worm) hypothetical protein 0.0049 0.0036 0.0021
Schistosoma mansoni tar DNA-binding protein 0.0188 0.4566 0.7192
Loa Loa (eye worm) hypothetical protein 0.013 0.266 0.2648
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0112 0.21 0.21
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0112 0.21 0.4581
Plasmodium vivax ataxin-2 like protein, putative 0.0074 0.0854 1
Schistosoma mansoni hypothetical protein 0.0112 0.21 0.3294
Echinococcus granulosus CD36 class B scavenger receptor 0.013 0.266 0.581
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0188 0.4566 0.4558
Loa Loa (eye worm) hypothetical protein 0.0049 0.0036 0.0021
Schistosoma mansoni scavenger receptor class B type-2 (sr-B2) 0.013 0.266 0.4179
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0112 0.21 0.4581
Schistosoma mansoni hypothetical protein 0.0112 0.21 0.3294
Brugia malayi latrophilin 2 splice variant baaae 0.0243 0.6344 0.6344
Echinococcus multilocularis tar DNA binding protein 0.0188 0.4566 1
Echinococcus multilocularis CD36 class B scavenger receptor 0.013 0.266 0.581
Toxoplasma gondii LsmAD domain-containing protein 0.0074 0.0854 1
Brugia malayi CD36 family protein 0.013 0.266 0.266
Brugia malayi Latrophilin receptor protein 2 0.0112 0.21 0.21
Brugia malayi hypothetical protein 0.0074 0.0854 0.0854
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0355 1 1
Loa Loa (eye worm) hypothetical protein 0.0355 1 1
Loa Loa (eye worm) hypothetical protein 0.0243 0.6344 0.6338
Echinococcus granulosus CD36 class B scavenger receptor 0.013 0.266 0.581
Leishmania major hypothetical protein, conserved 0.0074 0.0854 1
Echinococcus granulosus GPCR family 2 0.0112 0.21 0.4581
Loa Loa (eye worm) hypothetical protein 0.013 0.266 0.2648
Loa Loa (eye worm) hypothetical protein 0.0074 0.0854 0.084
Loa Loa (eye worm) RNA binding protein 0.0188 0.4566 0.4558
Brugia malayi RNA recognition motif domain containing protein 0.0188 0.4566 0.4566
Echinococcus multilocularis GPCR, family 2 0.0112 0.21 0.4581
Echinococcus multilocularis CD36 class B scavenger receptor 0.013 0.266 0.581
Loa Loa (eye worm) TAR-binding protein 0.0188 0.4566 0.4558
Schistosoma mansoni CD36-like class B scavenger receptor 0.013 0.266 0.4179
Echinococcus granulosus CD36 class B scavenger receptor 0.013 0.266 0.581
Echinococcus multilocularis lysosome membrane protein 2 0.013 0.266 0.581
Schistosoma mansoni tar DNA-binding protein 0.0188 0.4566 0.7192
Loa Loa (eye worm) latrophilin receptor protein 2 0.0112 0.21 0.2088
Plasmodium falciparum ataxin-2 like protein, putative 0.0074 0.0854 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0074 0.0854 1
Schistosoma mansoni tar DNA-binding protein 0.0188 0.4566 0.7192
Schistosoma mansoni cd36 antigen 0.0049 0.0036 0.0033
Loa Loa (eye worm) hypothetical protein 0.013 0.266 0.2648
Echinococcus granulosus lysosome membrane protein 2 0.013 0.266 0.581
Loa Loa (eye worm) hypothetical protein 0.0112 0.21 0.2088
Schistosoma mansoni tar DNA-binding protein 0.0188 0.4566 0.7192
Schistosoma mansoni hypothetical protein 0.0112 0.21 0.3294
Echinococcus granulosus CD36 class B scavenger receptor 0.013 0.266 0.581
Echinococcus multilocularis CD36 class B scavenger receptor 0.013 0.266 0.581
Schistosoma mansoni CD36-like class B scavenger receptor 0.013 0.266 0.4179
Brugia malayi Calcitonin receptor-like protein seb-1 0.0355 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0074 0.0854 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0048 0.0016 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 3.2 nM Inhibition of the growth against human mammary carcinoma (MCF-7) cell line after 72 h exposure ChEMBL. 9022794
IC50 (functional) = 3.2 nM Inhibition of the growth against human mammary carcinoma (MCF-7) cell line after 72 h exposure ChEMBL. 9022794
IC50 (functional) = 6.6 nM Inhibition of the growth against human Ovarian Carcinoma (A121) cell line after 72 h exposure ChEMBL. 9022794
IC50 (functional) = 6.6 nM Inhibition of the growth against human Ovarian Carcinoma (A121) cell line after 72 h exposure ChEMBL. 9022794
IC50 (functional) = 8.5 nM Inhibition of the growth against human Colon Carcinoma (HT-29) cell line after 72 h exposure ChEMBL. 9022794
IC50 (functional) = 8.5 nM Inhibition of the growth against human Colon Carcinoma (HT-29) cell line after 72 h exposure ChEMBL. 9022794
IC50 (functional) = 12 nM Inhibition of the growth against human non-small-lung carcinoma (A549) cell line after 72 h exposure ChEMBL. 9022794
IC50 (functional) = 12 nM Inhibition of the growth against human non-small-lung carcinoma (A549) cell line after 72 h exposure ChEMBL. 9022794
IC50 (functional) = 446 nM Inhibition of the growth against human mammary carcinoma 180 fold resistant to doxorubicin (MCF-7-R) cell line after 72 h exposure ChEMBL. 9022794
IC50 (functional) = 446 nM Inhibition of the growth against human mammary carcinoma 180 fold resistant to doxorubicin (MCF-7-R) cell line after 72 h exposure ChEMBL. 9022794

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 9022794

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.

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