Detailed information for compound 1029460

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1202.69 | Formula: C60H72ClN5O19
  • H donors: 11 H acceptors: 16 LogP: -1.53 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC(C(C(=O)O)O)C(=O)O.OC(C(C(=O)O)O)C(=O)O.CCC1=C[C@@H]2CN(C1)CCc1c([C@@](C2)(C(=O)OC)c2cc3c(cc2OC)N([C@@H]2[C@@]43CCN3[C@H]4[C@@]([C@H]([C@]2(O)CNC(=O)c2ccccc2Cl)OC(=O)C)(CC)C=CC3)C)[nH]c2c1cccc2
  • InChi: 1S/C52H60ClN5O7.2C4H6O6/c1-7-32-24-33-27-51(48(61)64-6,43-35(18-22-57(28-32)29-33)34-14-10-12-17-40(34)55-43)38-25-37-41(26-42(38)63-5)56(4)46-50(37)20-23-58-21-13-19-49(8-2,45(50)58)47(65-31(3)59)52(46,62)30-54-44(60)36-15-9-11-16-39(36)53;2*5-1(3(7)8)2(6)4(9)10/h9-17,19,24-26,33,45-47,55,62H,7-8,18,20-23,27-30H2,1-6H3,(H,54,60);2*1-2,5-6H,(H,7,8)(H,9,10)/t33-,45-,46+,47+,49+,50+,51-,52-;;/m0../s1
  • InChiKey: PABGJVQYBAKAGY-UDAFOJFHSA-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) transcription factor SMAD2 0.0122 0.4828 0.7145
Giardia lamblia hypothetical protein 0.0012 0 0.5
Schistosoma mansoni hypothetical protein 0.0045 0.1461 0.336
Echinococcus multilocularis peptidase Clp (S14 family) 0.0057 0.1974 0.2922
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.003 0.0789 0.2401
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.004 0.123 0.182
Echinococcus granulosus muscleblind protein 0.0166 0.6756 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0057 0.1974 0.5
Trypanosoma brucei 3', 5'-cyclic nucleotide phosphodiesterase, putative 0.024 1 1
Brugia malayi hypothetical protein 0.004 0.123 0.182
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0087 0.3287 1
Schistosoma mansoni peptidase Clp (S14 family) 0.0087 0.3287 0.756
Echinococcus multilocularis expressed conserved protein 0.0103 0.3983 0.5896
Echinococcus granulosus peptidase Clp S14 family 0.0057 0.1974 0.2922
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0057 0.1974 0.4744
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0047 0.1535 0.2272
Giardia lamblia Hypothetical protein 0.0012 0 0.5
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.003 0.0789 0.2401
Loa Loa (eye worm) hypothetical protein 0.0047 0.1535 0.2272
Brugia malayi Niemann-Pick C1 protein precursor 0.0109 0.4274 0.6327
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0087 0.3287 1
Brugia malayi MH2 domain containing protein 0.0122 0.4828 0.7145
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0012 0 0.5
Echinococcus multilocularis sterol regulatory element binding protein 0.0047 0.1535 0.2272
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0057 0.1974 0.5
Schistosoma mansoni hypothetical protein 0.0045 0.1461 0.336
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0087 0.3287 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0122 0.4828 0.7145
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0087 0.3287 0.5
Schistosoma mansoni hypothetical protein 0.004 0.123 0.2828
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0087 0.3287 1
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0111 0.4349 1
Loa Loa (eye worm) hypothetical protein 0.0087 0.3287 0.4866
Brugia malayi CHE-14 protein 0.0047 0.1535 0.2272
Loa Loa (eye worm) hypothetical protein 0.0109 0.4274 0.6327
Echinococcus granulosus Niemann Pick C1 protein 0.0156 0.6333 0.9374
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0087 0.3287 0.4866
Echinococcus granulosus Niemann Pick C1 protein 0.0109 0.4274 0.6327
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.004 0.123 0.182
Echinococcus multilocularis muscleblind protein 1 0.0166 0.6756 1
Schistosoma mansoni hypothetical protein 0.0045 0.1461 0.336
Loa Loa (eye worm) hypothetical protein 0.0166 0.6756 1
Trypanosoma cruzi cyclic nucleotide phosphodiesterase 0.024 1 1
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0087 0.3287 0.4866
Schistosoma mansoni transcription factor LCR-F1 0.004 0.123 0.2828
Echinococcus multilocularis protein dispatched 1 0.0054 0.1826 0.2703
Brugia malayi Muscleblind-like protein 0.0166 0.6756 1
Brugia malayi Probable ClpP-like protease 0.0087 0.3287 0.4866
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0087 0.3287 0.5
Echinococcus multilocularis muscleblind protein 0.0166 0.6756 1
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.1535 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0087 0.3287 0.5
Toxoplasma gondii hypothetical protein 0.003 0.0789 0.2401
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0087 0.3287 0.5
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0087 0.3287 1
Echinococcus multilocularis Niemann Pick C1 protein 0.0156 0.6333 0.9374
Echinococcus multilocularis Niemann Pick C1 protein 0.0109 0.4274 0.6327
Loa Loa (eye worm) hypothetical protein 0.0057 0.1999 0.2958
Echinococcus granulosus expressed conserved protein 0.0103 0.3983 0.5896
Echinococcus multilocularis protein patched 0.0047 0.1535 0.2272
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0087 0.3287 1
Schistosoma mansoni hypothetical protein 0.0045 0.1461 0.336
Schistosoma mansoni patched 1 0.0047 0.1535 0.3531
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0087 0.3287 0.5
Loa Loa (eye worm) hypothetical protein 0.0166 0.6756 1
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0109 0.4274 1
Echinococcus granulosus sterol regulatory element binding protein 0.0047 0.1535 0.2272
Echinococcus granulosus Protein patched homolog 1 0.0047 0.1535 0.2272

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.024 uM Cytotoxicity against human A549 cells by sulforhodamine B assay ChEMBL. 19499938
IC50 (functional) = 0.089 uM Cytotoxicity against human HeLa cells by sulforhodamine B assay ChEMBL. 19499938

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 19499938

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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