Detailed information for compound 1083056

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 533.365 | Formula: C25H25BrO8
  • H donors: 0 H acceptors: 2 LogP: 4.05 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: BrCCCOC(=O)[C@@H]1C(=Cc2c([C@H]1c1cc(OC)c(c(c1)OC)OC)cc1c(c2)OCO1)C=O
  • InChi: 1S/C25H25BrO8/c1-29-20-9-15(10-21(30-2)24(20)31-3)22-17-11-19-18(33-13-34-19)8-14(17)7-16(12-27)23(22)25(28)32-6-4-5-26/h7-12,22-23H,4-6,13H2,1-3H3/t22-,23-/m1/s1
  • InChiKey: SPAWKYXSGSQPQZ-DHIUTWEWSA-N  


Substructure search Similarity search

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
Brugia malayi ImpB/MucB/SamB family protein 0.004 0.0393 0.0595
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0048 0.0504 0.0368
Mycobacterium tuberculosis Probable lipase LipD 0.0039 0.0375 0.0149
Loa Loa (eye worm) latrophilin receptor protein 2 0.0048 0.0504 0.0773
Echinococcus granulosus inositol monophosphatase 1 0.004 0.0389 0.0252
Loa Loa (eye worm) RNA binding protein 0.034 0.441 0.7022
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0341 0.0203
Schistosoma mansoni DNA polymerase eta 0.004 0.0393 0.0393
Trypanosoma brucei unspecified product 0.0028 0.0226 0.55
Loa Loa (eye worm) hypothetical protein 0.0478 0.6271 1
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.004 0.0389 0.5
Brugia malayi beta-lactamase family protein 0.0039 0.0375 0.0567
Schistosoma mansoni aldehyde dehydrogenase 0.0066 0.0733 0.0733
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.0021 0.0141 0.3221
Schistosoma mansoni inositol monophosphatase 0.004 0.0389 0.0389
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.0733 1
Entamoeba histolytica hypothetical protein 0.0036 0.0341 0.8672
Trypanosoma brucei DNA polymerase IV, putative 0.004 0.0393 1
Mycobacterium ulcerans lipase LipD 0.0039 0.0375 0.4973
Mycobacterium leprae conserved hypothetical protein 0.0039 0.0375 1
Brugia malayi Bloom's syndrome protein homolog 0.0021 0.0141 0.0192
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.004 0.0393 0.0595
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0393 1
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0393 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.004 0.0393 0.0211
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0012 0.0021 0.0286
Echinococcus granulosus tar DNA binding protein 0.034 0.441 0.433
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0021 0.0141 0.192
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.0375 0.0375
Entamoeba histolytica deoxycytidyl transferase, putative 0.004 0.0393 1
Trichomonas vaginalis DNA polymerase eta, putative 0.004 0.0393 1
Mycobacterium ulcerans beta-lactamase 0.0039 0.0375 0.4973
Brugia malayi beta-lactamase family protein 0.0039 0.0375 0.0567
Giardia lamblia Sgs1 DNA helicase, putative 0.0021 0.0141 0.3221
Entamoeba histolytica myo-inositol monophosphatase, putative 0.004 0.0389 0.9895
Brugia malayi RNA recognition motif domain containing protein 0.034 0.441 0.7022
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.034 0.441 0.7022
Schistosoma mansoni hypothetical protein 0.0048 0.0504 0.0504
Echinococcus multilocularis dna polymerase kappa 0.004 0.0393 0.0256
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.0375 0.9301
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0021 0.0141 1
Loa Loa (eye worm) beta-lactamase 0.0039 0.0375 0.0567
Schistosoma mansoni aldehyde dehydrogenase 0.0066 0.0733 0.0733
Schistosoma mansoni terminal deoxycytidyl transferase 0.004 0.0393 0.0393
Loa Loa (eye worm) hypothetical protein 0.004 0.0393 0.0595
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0393 1
Loa Loa (eye worm) hypothetical protein 0.0105 0.1259 0.198
Brugia malayi Calcitonin receptor-like protein seb-1 0.0153 0.1909 0.3021
Trypanosoma brucei DNA polymerase IV, putative 0.004 0.0393 1
Brugia malayi TAR-binding protein 0.034 0.441 0.7022
Schistosoma mansoni DNA helicase recq1 0.0021 0.0141 0.0141
Echinococcus multilocularis Protein lozenge 0.006 0.0659 0.0525
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.0375 0.0375
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0048 0.0504 0.0368
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0341 0.0341
Trichomonas vaginalis penicillin-binding protein, putative 0.0039 0.0375 0.9301
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0375 0.9526
Plasmodium falciparum ATP-dependent DNA helicase Q1 0.0021 0.0141 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.004 0.0393 1
Leishmania major DNA polymerase eta, putative 0.004 0.0393 0.522
Mycobacterium tuberculosis Probable lipase LipE 0.0039 0.0375 0.0149
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0254 0.3259 0.5181
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0039 0.0375 0.4973
Trypanosoma brucei DNA polymerase kappa, putative 0.0028 0.0226 0.55
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0248 0.3186 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.004 0.0393 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0375 0.0567
Schistosoma mansoni DNA polymerase IV / kappa 0.0012 0.0021 0.0021
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0393 1
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0393 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.004 0.0393 0.0393
Echinococcus multilocularis microtubule associated protein 2 0.0756 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0393 1
Echinococcus granulosus GPCR family 2 0.0048 0.0504 0.0368
Loa Loa (eye worm) hypothetical protein 0.0039 0.0375 0.0567
Loa Loa (eye worm) hypothetical protein 0.0478 0.6271 1
Mycobacterium ulcerans esterase/lipase LipP 0.0039 0.0375 0.4973
Leishmania major hypothetical protein, conserved 0.0039 0.0375 0.4973
Trypanosoma brucei unspecified product 0.0028 0.0226 0.55
Schistosoma mansoni microtubule-associated protein tau 0.0756 1 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0039 0.0375 0.0238
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.004 0.0389 0.9889
Brugia malayi follicle stimulating hormone receptor 0.0254 0.3259 0.5181
Trypanosoma brucei DNA polymerase IV, putative 0.004 0.0393 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0375 0.0567
Schistosoma mansoni inositol monophosphatase 0.004 0.0389 0.0389
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0012 0.0021 0.0286
Loa Loa (eye worm) hypothetical protein 0.0039 0.0375 0.0567
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0393 1
Trichomonas vaginalis esterase, putative 0.0039 0.0375 0.9301
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.004 0.0389 0.5163
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0021 0.0141 0.0192
Mycobacterium ulcerans hypothetical protein 0.0039 0.0375 0.4973
Echinococcus multilocularis tar DNA binding protein 0.034 0.441 0.433
Loa Loa (eye worm) TAR-binding protein 0.034 0.441 0.7022
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0393 1
Toxoplasma gondii aldehyde dehydrogenase 0.0066 0.0733 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.004 0.0389 0.9889
Echinococcus multilocularis GPCR, family 2 0.0048 0.0504 0.0368
Schistosoma mansoni DNA helicase recq5 0.0021 0.0141 0.0141
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.004 0.0393 0.0256
Leishmania major DNA polymerase kappa, putative 0.004 0.0393 0.522
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0153 0.1909 0.3021
Loa Loa (eye worm) RecQ helicase 0.0021 0.0141 0.0192
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0393 1
Mycobacterium leprae Probable lipase LipE 0.0039 0.0375 1
Echinococcus granulosus dna polymerase eta 0.004 0.0393 0.0256
Mycobacterium tuberculosis Conserved hypothetical protein 0.004 0.0393 0.0211
Mycobacterium tuberculosis Probable hydrolase 0.0039 0.0375 0.0149
Trypanosoma cruzi DNA polymerase kappa, putative 0.004 0.0393 1
Brugia malayi latrophilin 2 splice variant baaae 0.0105 0.1259 0.198
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0048 0.0504 0.0368
Schistosoma mansoni lozenge 0.006 0.0659 0.0659
Echinococcus granulosus dna polymerase kappa 0.004 0.0393 0.0256
Loa Loa (eye worm) hypothetical protein 0.0039 0.0375 0.0567
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0039 0.0375 0.0149
Brugia malayi RNA binding protein 0.034 0.441 0.7022
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0039 0.0375 0.0567
Toxoplasma gondii BRCA1 C Terminus (BRCT) domain-containing protein 0.0012 0.0021 0.0286
Loa Loa (eye worm) hypothetical protein 0.0048 0.0504 0.0773
Trypanosoma cruzi DNA polymerase kappa, putative 0.004 0.0393 1
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.0375 0.9301
Trypanosoma brucei DNA polymerase kappa, putative 0.0028 0.0226 0.55
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0066 0.0733 0.0601
Trichomonas vaginalis myo inositol monophosphatase, putative 0.004 0.0389 0.9836
Loa Loa (eye worm) hypothetical protein 0.0039 0.0375 0.0567
Loa Loa (eye worm) hypothetical protein 0.0153 0.1909 0.3021
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.0733 1
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.0021 0.0141 0.1681
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.004 0.0393 1
Schistosoma mansoni tar DNA-binding protein 0.034 0.441 0.441
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0021 0.0141 0.3221
Entamoeba histolytica recQ family helicase, putative 0.0021 0.0141 0.3583
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0039 0.0375 0.0567
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0021 0.0141 0.192
Toxoplasma gondii ABC1 family protein 0.0039 0.0375 0.5117
Onchocerca volvulus 0.0478 0.6271 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0039 0.0375 0.9301
Trichomonas vaginalis myo inositol monophosphatase, putative 0.004 0.0389 0.9836
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.004 0.0393 0.0256
Mycobacterium ulcerans DNA polymerase IV 0.004 0.0393 0.522
Schistosoma mansoni hypothetical protein 0.0036 0.0341 0.0341
Plasmodium vivax DNA repair protein REV1, putative 0.0012 0.0021 0.056
Schistosoma mansoni hypothetical protein 0.0048 0.0504 0.0504
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0048 0.0504 0.0773
Echinococcus granulosus beta LACTamase domain containing family member 0.0039 0.0375 0.0238
Mycobacterium ulcerans DNA polymerase IV 0.004 0.0393 0.522
Echinococcus multilocularis dna polymerase eta 0.004 0.0393 0.0256
Entamoeba histolytica hypothetical protein 0.0036 0.0341 0.8672
Plasmodium vivax hypothetical protein, conserved 0.0039 0.0375 1
Trypanosoma cruzi DNA polymerase eta, putative 0.004 0.0393 1
Brugia malayi beta-lactamase 0.0039 0.0375 0.0567
Schistosoma mansoni tar DNA-binding protein 0.034 0.441 0.441
Loa Loa (eye worm) hypothetical protein 0.0021 0.0141 0.0192
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.0733 1
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.004 0.0389 0.9889
Schistosoma mansoni tar DNA-binding protein 0.034 0.441 0.441
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0375 0.9526
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0066 0.0733 0.1404
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0341 0.0203
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0021 0.0141 0.0192
Mycobacterium tuberculosis Conserved protein 0.0039 0.0375 0.0149
Loa Loa (eye worm) inositol-1 0.004 0.0389 0.0588
Brugia malayi hypothetical protein 0.0036 0.0341 0.0512
Trypanosoma brucei unspecified product 0.004 0.0393 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0048 0.0504 0.0368
Trypanosoma brucei DNA polymerase kappa, putative 0.0028 0.0226 0.55
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.004 0.0389 0.5163
Schistosoma mansoni tar DNA-binding protein 0.034 0.441 0.441
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.004 0.0393 0.522
Echinococcus multilocularis inositol monophosphatase 1 0.004 0.0389 0.0252
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0153 0.1909 0.3021
Loa Loa (eye worm) runx1 0.006 0.0659 0.102
Schistosoma mansoni tar DNA-binding protein 0.034 0.441 0.441
Trypanosoma brucei DNA polymerase eta, putative 0.004 0.0393 1
Trypanosoma brucei hypothetical protein, conserved 0.0039 0.0375 0.9526
Brugia malayi Latrophilin receptor protein 2 0.0048 0.0504 0.0773
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0066 0.0733 0.0601
Schistosoma mansoni hypothetical protein 0.0105 0.1259 0.1259
Giardia lamblia DINP protein human, muc B family 0.004 0.0393 1
Entamoeba histolytica hypothetical protein 0.0036 0.0341 0.8672
Mycobacterium tuberculosis Probable esterase LipL 0.0039 0.0375 0.0149
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.0375 0.9301
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0393 1
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0039 0.0375 0.0149
Brugia malayi hypothetical protein 0.0478 0.6271 1
Brugia malayi ImpB/MucB/SamB family protein 0.004 0.0393 0.0595
Loa Loa (eye worm) ATP-dependent DNA helicase 0.0021 0.0141 0.0192
Schistosoma mansoni hypothetical protein 0.0048 0.0504 0.0504
Entamoeba histolytica hypothetical protein 0.0036 0.0341 0.8672
Mycobacterium tuberculosis Conserved protein 0.0039 0.0375 0.0149
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0066 0.0733 1
Mycobacterium tuberculosis Conserved protein 0.0039 0.0375 0.0149
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.004 0.0389 0.5301
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0039 0.0375 0.0149
Brugia malayi Inositol-1 0.004 0.0389 0.0588
Schistosoma mansoni hypothetical protein 0.0048 0.0504 0.0504
Trichomonas vaginalis inositol monophosphatase, putative 0.004 0.0389 0.9836

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 0.3 % Cell cycle arrest in human HT-29 cells assessed as accumulation at S phase at 1 uM after 72 hrs by flow cytometry ChEMBL. 20067289
Activity (functional) = 0.4 % Cell cycle arrest in human HT-29 cells assessed as accumulation at G2/M phase at 1 uM after 72 hrs by flow cytometry ChEMBL. 20067289
Activity (functional) = 8.4 % Cell cycle arrest in human HT-29 cells assessed as accumulation at S phase at 1 uM after 48 hrs by flow cytometry ChEMBL. 20067289
Activity (functional) = 9.7 % Cell cycle arrest in human HT-29 cells assessed as accumulation at S phase at 1 uM after 24 hrs by flow cytometry ChEMBL. 20067289
Activity (functional) = 14.2 % Cell cycle arrest in human HT-29 cells assessed as accumulation at G2/M phase at 1 uM after 24 hrs by flow cytometry ChEMBL. 20067289
Activity (functional) = 18.1 % Cell cycle arrest in human HT-29 cells assessed as accumulation at G2/M phase at 1 uM after 48 hrs by flow cytometry ChEMBL. 20067289
Activity (functional) = 29.2 % Induction of apoptosis in human HT-29 cells assessed as accumulation at subG1 phase at 1 uM after 24 hrs by flow cytometry ChEMBL. 20067289
Activity (functional) = 31.6 % Cell cycle arrest in human HT-29 cells assessed as accumulation at G0/G1 phase at 1 uM after 72 hrs by flow cytometry ChEMBL. 20067289
Activity (functional) = 34.6 % Induction of apoptosis in human HT-29 cells assessed as accumulation at subG1 phase at 1 uM after 48 hrs by flow cytometry ChEMBL. 20067289
Activity (functional) = 38.9 % Cell cycle arrest in human HT-29 cells assessed as accumulation at G0/G1 phase at 1 uM after 48 hrs by flow cytometry ChEMBL. 20067289
Activity (functional) = 46.9 % Cell cycle arrest in human HT-29 cells assessed as accumulation at G0/G1 phase at 1 uM after 24 hrs by flow cytometry ChEMBL. 20067289
Activity (functional) = 67.7 % Induction of apoptosis in human HT-29 cells assessed as accumulation at subG1 phase at 1 uM after 72 hrs by flow cytometry ChEMBL. 20067289
GI50 (functional) = 0.13 microM Cytotoxicity against human A549 cells after 72 hrs by SRB assay ChEMBL. 20067289
GI50 (functional) = 0.14 microM Cytotoxicity against human HT-29 cells after 72 hrs by SRB assay ChEMBL. 20067289
GI50 (functional) = 0.17 microM Cytotoxicity against human MDA-MB-231 cells after 72 hrs by SRB assay ChEMBL. 20067289
GI50 (functional) = 0.13 uM Growth inhibition of human MDA-MB-231 cells after 72 hrs by SRB assay ChEMBL. 23153810

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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