Detailed information for compound 1893941

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 734.276 | Formula: C37H52ClN3O10
  • H donors: 2 H acceptors: 5 LogP: 4.16 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CO[C@@H]1/C=C/C=C(\C)/Cc2cc(OC)c(c(c2)N(C(=O)C[C@@H]([C@]2([C@H]([C@@H]([C@@H]3C[C@@]1(O)NC(=O)O3)C)O2)C)OC(=O)[C@@H](N(C(=O)CC(C)C)C)C)C)Cl
  • InChi: 1S/C37H52ClN3O10/c1-20(2)14-30(42)40(7)23(5)34(44)50-29-18-31(43)41(8)25-16-24(17-26(47-9)32(25)38)15-21(3)12-11-13-28(48-10)37(46)19-27(49-35(45)39-37)22(4)33-36(29,6)51-33/h11-13,16-17,20,22-23,27-29,33,46H,14-15,18-19H2,1-10H3,(H,39,45)/b13-11+,21-12+/t22-,23+,27+,28-,29+,33+,36+,37+/m1/s1
  • InChiKey: GEWFLWGDLGSWHE-MTWYKHQPSA-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
Loa Loa (eye worm) hypothetical protein 0.0085 0.5554 0.5554
Schistosoma mansoni tar DNA-binding protein 0.0066 0.3737 0.6314
Echinococcus granulosus tar DNA binding protein 0.0066 0.3737 0.6314
Leishmania major hypothetical protein, conserved 0.0027 0 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0107 0.7678 0.7678
Loa Loa (eye worm) MH2 domain-containing protein 0.0132 1 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0085 0.5554 1
Brugia malayi RNA recognition motif domain containing protein 0.0066 0.3737 0.3737
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0085 0.5554 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0085 0.5554 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0 0.5
Echinococcus granulosus peptidase Clp S14 family 0.0056 0.2731 0.4273
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0085 0.5554 0.5
Loa Loa (eye worm) RNA binding protein 0.0066 0.3737 0.3737
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0056 0.2731 0.5
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0085 0.5554 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0066 0.3737 0.3737
Schistosoma mansoni tar DNA-binding protein 0.0066 0.3737 0.6314
Schistosoma mansoni tar DNA-binding protein 0.0066 0.3737 0.6314
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0 0.5
Brugia malayi RNA binding protein 0.0066 0.3737 0.3737
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0056 0.2731 0.4744
Loa Loa (eye worm) hypothetical protein 0.0107 0.7678 0.7678
Toxoplasma gondii hypothetical protein 0.0029 0.0182 0.0328
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0085 0.5554 1
Loa Loa (eye worm) transcription factor SMAD2 0.0132 1 1
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0085 0.5554 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0085 0.5554 0.5
Schistosoma mansoni hypothetical protein 0.0073 0.4413 0.7685
Loa Loa (eye worm) TAR-binding protein 0.0066 0.3737 0.3737
Brugia malayi latrophilin 2 splice variant baaae 0.0073 0.4413 0.4413
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0107 0.7678 0.7678
Schistosoma mansoni tar DNA-binding protein 0.0066 0.3737 0.6314
Loa Loa (eye worm) latrophilin receptor protein 2 0.0034 0.0623 0.0623
Loa Loa (eye worm) hypothetical protein 0.0034 0.0623 0.0623
Echinococcus multilocularis peptidase Clp (S14 family) 0.0056 0.2731 0.4273
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0085 0.5554 0.5
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0029 0.0182 0.0328
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0085 0.5554 1
Brugia malayi Latrophilin receptor protein 2 0.0034 0.0623 0.0623
Brugia malayi TAR-binding protein 0.0066 0.3737 0.3737
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0085 0.5554 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.0027 0 0.5
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0029 0.0182 0.0328
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0085 0.5554 0.5
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0085 0.5554 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.4413 0.4413
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0034 0.0623 0.0623
Brugia malayi Calcitonin receptor-like protein seb-1 0.0107 0.7678 0.7678
Brugia malayi Probable ClpP-like protease 0.0085 0.5554 0.5554
Schistosoma mansoni tar DNA-binding protein 0.0066 0.3737 0.6314
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0056 0.2731 0.5
Echinococcus multilocularis tar DNA binding protein 0.0066 0.3737 0.6314
Schistosoma mansoni peptidase Clp (S14 family) 0.0085 0.5554 1

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) = -0.5 g Toxicity in PS mouse allografted with mouse P388 cells assessed as change in body weight at 50 ug/kg relative to control ChEMBL. 563462
ED50 (functional) = 0.00000023 ug ml-1 Cytotoxicity against human KB cells ChEMBL. 563462
Inhibition (binding) Inhibition of brain tubulin polymerization (unknown origin) at 37 degC by spectrophotometry ChEMBL. 563462

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

1 literature reference was collected for this gene.

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