Detailed information for compound 1652176

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 846.551 | Formula: C36H46Br2O13
  • H donors: 5 H acceptors: 7 LogP: 4.58 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: Brc1ccc(cc1)C(=O)OC[C@H]1O[C@@H](OC[C@H]2O[C@H](O[C@@H]3C[C@H](C)CC[C@H]3C(C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1OC(=O)c1ccc(cc1)Br)O)O
  • InChi: 1S/C36H46Br2O13/c1-17(2)23-13-4-18(3)14-24(23)48-36-30(42)28(40)27(39)25(49-36)15-47-35-31(43)29(41)32(51-34(45)20-7-11-22(38)12-8-20)26(50-35)16-46-33(44)19-5-9-21(37)10-6-19/h5-12,17-18,23-32,35-36,39-43H,4,13-16H2,1-3H3/t18-,23+,24-,25-,26-,27-,28+,29-,30-,31-,32-,35-,36+/m1/s1
  • InChiKey: WOHSNSWFBZIMAT-WGIDPUGZSA-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 granulosus diuretic hormone 44 receptor GPRdih2 0.0727 0.6637 0.6637
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0081 0.0543 0.0543
Schistosoma mansoni neuroligin 3 (S09 family) 0.0183 0.1506 0.1506
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0068 0.0418 0.0418
Echinococcus multilocularis para nitrobenzyl esterase 0.0183 0.1506 0.1506
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0214 0.18 0.18
Loa Loa (eye worm) hypothetical protein 0.0068 0.0418 0.0418
Loa Loa (eye worm) hypothetical protein 0.1083 1 1
Loa Loa (eye worm) hypothetical protein 0.0183 0.1506 0.1506
Echinococcus multilocularis acetylcholinesterase 0.1083 1 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0183 0.1506 1
Onchocerca volvulus 0.0183 0.1506 0.5
Onchocerca volvulus 0.0183 0.1506 0.5
Brugia malayi Carboxylesterase family protein 0.0183 0.1506 0.1506
Schistosoma mansoni gliotactin 0.0183 0.1506 0.1506
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0068 0.0418 0.0418
Loa Loa (eye worm) acetylcholinesterase 1 0.1083 1 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0183 0.1506 0.1506
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0183 0.1506 0.1506
Echinococcus multilocularis carboxylesterase 5A 0.1083 1 1
Echinococcus granulosus neuroligin 0.0183 0.1506 0.1506
Loa Loa (eye worm) hypothetical protein 0.0873 0.8019 0.8019
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0873 0.8019 0.8019
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0727 0.6637 0.6637
Loa Loa (eye worm) hypothetical protein 0.0183 0.1506 0.1506
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0183 0.1506 0.5
Loa Loa (eye worm) hypothetical protein 0.007 0.0442 0.0442
Echinococcus granulosus carboxylesterase 5A 0.1083 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1083 1 1
Schistosoma mansoni hypothetical protein 0.0068 0.0418 0.0418
Brugia malayi Latrophilin receptor protein 2 0.0068 0.0418 0.0418
Loa Loa (eye worm) hypothetical protein 0.0146 0.1161 0.1161
Loa Loa (eye worm) carboxylesterase 0.0183 0.1506 0.1506
Brugia malayi Carboxylesterase family protein 0.0183 0.1506 0.1506
Echinococcus multilocularis GPCR, family 2 0.0068 0.0418 0.0418
Echinococcus granulosus GPCR family 2 0.0068 0.0418 0.0418
Loa Loa (eye worm) carboxylesterase 0.0183 0.1506 0.1506
Echinococcus multilocularis BC026374 protein (S09 family) 0.0183 0.1506 0.1506
Loa Loa (eye worm) carboxylesterase 0.1083 1 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0183 0.1506 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0183 0.1506 0.5
Loa Loa (eye worm) hypothetical protein 0.0183 0.1506 0.1506
Brugia malayi Calcitonin receptor-like protein seb-1 0.0214 0.18 0.18
Loa Loa (eye worm) hypothetical protein 0.1083 1 1
Loa Loa (eye worm) hypothetical protein 0.0183 0.1506 0.1506
Schistosoma mansoni acetylcholinesterase 0.0183 0.1506 0.1506
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0183 0.1506 0.1506
Schistosoma mansoni hypothetical protein 0.0146 0.1161 0.1161
Schistosoma mansoni voltage-gated potassium channel 0.0088 0.0613 0.0613
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0183 0.1506 0.1506
Echinococcus granulosus acetylcholinesterase 0.1083 1 1
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0183 0.1506 0.1506
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0081 0.0543 0.0543
Schistosoma mansoni hypothetical protein 0.0068 0.0418 0.0418
Brugia malayi latrophilin 2 splice variant baaae 0.0146 0.1161 0.1161
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0081 0.0543 0.0543
Onchocerca volvulus 0.0183 0.1506 0.5
Brugia malayi Carboxylesterase family protein 0.0183 0.1506 0.1506
Schistosoma mansoni hypothetical protein 0.0068 0.0418 0.0418
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0081 0.0543 0.0543
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0068 0.0418 0.0418
Brugia malayi hypothetical protein 0.0183 0.1506 0.1506
Echinococcus multilocularis acetylcholinesterase 0.1083 1 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0183 0.1506 0.1506
Echinococcus granulosus acetylcholinesterase 0.1083 1 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0183 0.1506 0.5
Loa Loa (eye worm) hypothetical protein 0.0183 0.1506 0.1506
Trichomonas vaginalis spcc417.12 protein, putative 0.0183 0.1506 1
Brugia malayi Carboxylesterase family protein 0.0183 0.1506 0.1506
Schistosoma mansoni hypothetical protein 0.0068 0.0418 0.0418
Loa Loa (eye worm) hypothetical protein 0.0183 0.1506 0.1506
Echinococcus granulosus para nitrobenzyl esterase 0.0183 0.1506 0.1506
Echinococcus granulosus BC026374 protein S09 family 0.0183 0.1506 0.1506
Loa Loa (eye worm) hypothetical protein 0.0183 0.1506 0.1506
Brugia malayi Carboxylesterase family protein 0.1083 1 1
Onchocerca volvulus 0.0183 0.1506 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0068 0.0418 0.0418
Onchocerca volvulus 0.0183 0.1506 0.5
Echinococcus multilocularis neuroligin 0.0183 0.1506 0.1506
Schistosoma mansoni voltage-gated potassium channel 0.0088 0.0613 0.0613

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 20 % Induction of apoptosis in human HL60 cells assessed as increase in apoptotic cells at 10 uM after 24 hrs by propidium iodide staining-based flow cytometric analysis (Rvb = 2.5 /- 0.3%) ChEMBL. 22546669
IC50 (functional) = 7 uM Cytotoxicity against human HL60 cells after 72 hrs by MTT assay ChEMBL. 22546669

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 22546669

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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