Detailed information for compound 1003892

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 599.023 | Formula: C28H35ClO12
  • H donors: 1 H acceptors: 6 LogP: 1.1 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(=O)O[C@H]1CC(=C)[C@H]2[C@@]([C@H]1OC(=O)C)(C)[C@@H](OC(=O)C)C[C@]1(O[C@]3([C@H]2OC(=O)C)[C@@H](OC(=O)[C@@H]3C)[C@H](C1=C)Cl)O
  • InChi: 1S/C28H35ClO12/c1-11-9-18(36-14(4)30)22(38-16(6)32)26(8)19(37-15(5)31)10-27(35)12(2)21(29)24-28(41-27,13(3)25(34)40-24)23(20(11)26)39-17(7)33/h13,18-24,35H,1-2,9-10H2,3-8H3/t13-,18-,19-,20+,21-,22-,23-,24-,26+,27+,28+/m0/s1
  • InChiKey: TVGNEOWHUDAQPB-ILFDTAMPSA-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
Echinococcus granulosus TGF beta signal transducer SmadC 0.01 0.0316 0.0078
Loa Loa (eye worm) MH2 domain-containing protein 0.01 0.0316 0.0316
Schistosoma mansoni peptidase Clp (S14 family) 0.0235 0.1271 0.2029
Brugia malayi Smad1 0.01 0.0316 0.0316
Schistosoma mansoni Smad4 0.01 0.0316 0.0078
Echinococcus granulosus smad 0.01 0.0316 0.0078
Schistosoma mansoni tar DNA-binding protein 0.0787 0.517 1
Brugia malayi RNA binding protein 0.0787 0.517 0.517
Echinococcus granulosus mothers against decapentaplegic 5 0.01 0.0316 0.0078
Brugia malayi latrophilin 2 splice variant baaae 0.0205 0.1056 0.1056
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0299 0.1726 0.1726
Toxoplasma gondii hypothetical protein 0.0081 0.0181 0.0247
Mycobacterium tuberculosis Probable aminotransferase 0.0309 0.1793 1
Schistosoma mansoni tar DNA-binding protein 0.0787 0.517 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0081 0.0181 0.0247
Echinococcus multilocularis smad 0.01 0.0316 0.0078
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0081 0.0181 0.0247
Brugia malayi MH2 domain containing protein 0.01 0.0316 0.0316
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0108 0.0372 0.0191
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0235 0.1271 0.5
Entamoeba histolytica hypothetical protein 0.0108 0.0372 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0787 0.517 0.517
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0309 0.1793 1
Loa Loa (eye worm) hypothetical protein 0.0235 0.1271 0.1271
Schistosoma mansoni hypothetical protein 0.0205 0.1056 0.1589
Schistosoma mansoni tar DNA-binding protein 0.0787 0.517 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0235 0.1271 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0299 0.1726 0.1726
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0235 0.1271 1
Brugia malayi Latrophilin receptor protein 2 0.0095 0.0278 0.0278
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0309 0.1793 0.5
Loa Loa (eye worm) hypothetical protein 0.0095 0.0278 0.0278
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0235 0.1271 0.2029
Entamoeba histolytica hypothetical protein 0.0108 0.0372 0.5
Loa Loa (eye worm) MH1 domain-containing protein 0.01 0.0316 0.0316
Loa Loa (eye worm) RNA binding protein 0.0787 0.517 0.517
Schistosoma mansoni tar DNA-binding protein 0.0787 0.517 1
Brugia malayi MH1 domain containing protein 0.01 0.0316 0.0316
Loa Loa (eye worm) transcription factor SMAD2 0.147 1 1
Schistosoma mansoni transcription factor LCR-F1 0.0108 0.0372 0.0191
Schistosoma mansoni hypothetical protein 0.0108 0.0372 0.0191
Trypanosoma cruzi PAB1-binding protein , putative 0.0077 0.0154 0.5
Entamoeba histolytica hypothetical protein 0.0108 0.0372 0.5
Schistosoma mansoni smad1 5 8 and 0.01 0.0316 0.0078
Brugia malayi TAR-binding protein 0.0787 0.517 0.517
Loa Loa (eye worm) Smad1 0.01 0.0316 0.0316
Loa Loa (eye worm) hypothetical protein 0.0299 0.1726 0.1726
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0299 0.1726 0.1726
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0235 0.1271 0.5
Schistosoma mansoni tar DNA-binding protein 0.0787 0.517 1
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0309 0.1793 1
Schistosoma mansoni smad1 5 8 and 0.01 0.0316 0.0078
Echinococcus multilocularis tar DNA binding protein 0.0787 0.517 1
Brugia malayi hypothetical protein 0.0077 0.0154 0.0154
Loa Loa (eye worm) MH2 domain-containing protein 0.147 1 1
Brugia malayi MH2 domain containing protein 0.01 0.0316 0.0316
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0235 0.1271 1
Entamoeba histolytica hypothetical protein 0.0108 0.0372 0.5
Mycobacterium ulcerans hypothetical protein 0.0309 0.1793 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0095 0.0278 0.0278
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0108 0.0372 0.0191
Loa Loa (eye worm) hypothetical protein 0.0205 0.1056 0.1056
Brugia malayi Probable ClpP-like protease 0.0235 0.1271 0.1271
Leishmania major hypothetical protein, conserved 0.0077 0.0154 0.5
Echinococcus multilocularis mothers against decapentaplegic 5 0.01 0.0316 0.0078
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0235 0.1271 0.5
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0235 0.1271 0.6762
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0095 0.0278 0.0278
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0309 0.1793 1
Echinococcus multilocularis Smad4 0.01 0.0316 0.0078
Schistosoma mansoni smad 0.01 0.0316 0.0078
Echinococcus multilocularis TGF beta signal transducer SmadC 0.01 0.0316 0.0078
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0235 0.1271 1
Loa Loa (eye worm) TAR-binding protein 0.0787 0.517 0.517
Brugia malayi hypothetical protein 0.0108 0.0372 0.0372
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0235 0.1271 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0077 0.0154 0.5
Echinococcus granulosus tar DNA binding protein 0.0787 0.517 1
Echinococcus multilocularis peptidase Clp (S14 family) 0.0154 0.0698 0.0858
Brugia malayi RNA recognition motif domain containing protein 0.0787 0.517 0.517
Echinococcus granulosus Smad4 0.01 0.0316 0.0078
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0154 0.0698 0.3208
Schistosoma mansoni TGF-beta signal transducer Smad2 0.01 0.0316 0.0078
Trypanosoma brucei PAB1-binding protein , putative 0.0077 0.0154 0.5
Loa Loa (eye worm) hypothetical protein 0.0077 0.0154 0.0154
Schistosoma mansoni smad1 5 8 and 0.01 0.0316 0.0078
Echinococcus granulosus peptidase Clp S14 family 0.0154 0.0698 0.0858
Brugia malayi MH1 domain containing protein 0.01 0.0316 0.0316
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0235 0.1271 0.2029

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 20 ug ml-1 Cytotoxicity against human Hep2 cells by MTT assay ChEMBL. 18774864
IC50 (functional) > 20 ug ml-1 Cytotoxicity against human WiDr cells by MTT assay ChEMBL. 18774864
IC50 (functional) > 20 ug ml-1 Cytotoxicity against human HeLa cells by MTT assay ChEMBL. 18774864

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

Bibliographic References

No literature references available for this target.

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