Detailed information for compound 1190300

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 624.067 | Formula: C24H43ClN7O8P
  • H donors: 3 H acceptors: 6 LogP: 1.04 Rotable bonds: 21
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(C[C@@H](C(=O)OCCOP(=O)(OCCOC(=O)[C@H](CC(C)C)N)COCCn1cnc2c1ncnc2N)N)C.Cl
  • InChi: 1S/C24H42N7O8P.ClH/c1-16(2)11-18(25)23(32)36-7-9-38-40(34,39-10-8-37-24(33)19(26)12-17(3)4)15-35-6-5-31-14-30-20-21(27)28-13-29-22(20)31;/h13-14,16-19H,5-12,15,25-26H2,1-4H3,(H2,27,28,29);1H/t18-,19-;/m0./s1
  • InChiKey: GXIGPQFEBLFSRB-HLRBRJAUSA-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 Mitochondrial import inner membrane translocase subunit Tim17 family protein 0.0039 0.0546 0.0777
Loa Loa (eye worm) hypothetical protein 0.0048 0.1345 0.1914
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.0743 1
Brugia malayi RNA binding protein 0.0118 0.7026 1
Plasmodium vivax mitochondrial import inner membrane translocase subunit TIM23, putative 0.0039 0.0546 1
Echinococcus multilocularis transcription factor Dp 1 0.0035 0.0241 0.0241
Entamoeba histolytica hypothetical protein 0.0033 0.0075 0.0145
Loa Loa (eye worm) hypothetical protein 0.0096 0.5191 0.7388
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.006 0.2309 0.2309
Schistosoma mansoni tar DNA-binding protein 0.0118 0.7026 0.7026
Brugia malayi CHE-14 protein 0.0041 0.0743 0.1058
Entamoeba histolytica hypothetical protein 0.0033 0.0075 0.0145
Loa Loa (eye worm) hypothetical protein 0.0041 0.0743 0.1058
Echinococcus granulosus Niemann Pick C1 protein 0.0137 0.8534 0.8534
Schistosoma mansoni hypothetical protein 0.0033 0.0097 0.0097
Echinococcus multilocularis geminin 0.0155 1 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0546 0.0777
Schistosoma mansoni hypothetical protein 0.004 0.0623 0.0623
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.006 0.2309 0.3286
Schistosoma mansoni tar DNA-binding protein 0.0118 0.7026 0.7026
Brugia malayi Niemann-Pick C1 protein precursor 0.0096 0.5191 0.7388
Echinococcus multilocularis expressed conserved protein 0.009 0.4718 0.4718
Echinococcus granulosus expressed conserved protein 0.009 0.4718 0.4718
Echinococcus multilocularis protein dispatched 1 0.0047 0.1216 0.1216
Brugia malayi hypothetical protein 0.0033 0.0075 0.0107
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0033 0.0075 0.0075
Echinococcus granulosus Protein patched homolog 1 0.0041 0.0743 0.0743
Entamoeba histolytica hypothetical protein 0.0033 0.0075 0.0145
Brugia malayi hypothetical protein 0.0035 0.0241 0.0342
Echinococcus multilocularis tar DNA binding protein 0.0118 0.7026 0.7026
Echinococcus multilocularis Niemann Pick C1 protein 0.0137 0.8534 0.8534
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0096 0.5191 1
Loa Loa (eye worm) RNA binding protein 0.0118 0.7026 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.1345 0.1914
Echinococcus multilocularis sterol regulatory element binding protein 0.0041 0.0743 0.0743
Schistosoma mansoni hypothetical protein 0.004 0.0623 0.0623
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.006 0.2309 0.2309
Loa Loa (eye worm) hypothetical protein 0.005 0.1496 0.2129
Entamoeba histolytica hypothetical protein 0.0033 0.0075 0.0145
Echinococcus multilocularis protein patched 0.0041 0.0743 0.0743
Loa Loa (eye worm) hypothetical protein 0.0033 0.0097 0.0138
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.006 0.2309 0.3286
Schistosoma mansoni hypothetical protein 0.0033 0.0075 0.0075
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0118 0.7026 1
Echinococcus multilocularis mitochondrial import inner membrane translocase subunit TIM23, putative 0.0039 0.0546 0.0546
Schistosoma mansoni hypothetical protein 0.0039 0.0546 0.0546
Schistosoma mansoni hypothetical protein 0.004 0.0623 0.0623
Plasmodium falciparum mitochondrial import inner membrane translocase subunit TIM23, putative 0.0039 0.0546 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0033 0.0075 0.0075
Brugia malayi RNA recognition motif domain containing protein 0.0118 0.7026 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.1345 0.1914
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.006 0.2309 0.2309
Brugia malayi Mitochondrial import inner membrane translocase subunit Tim17 family protein 0.0039 0.0546 0.0777
Echinococcus granulosus Niemann Pick C1 protein 0.0096 0.5191 0.5191
Brugia malayi TAR-binding protein 0.0118 0.7026 1
Schistosoma mansoni tar DNA-binding protein 0.0118 0.7026 0.7026
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.006 0.2309 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.006 0.2309 1
Schistosoma mansoni patched 1 0.0041 0.0743 0.0743
Schistosoma mansoni hypothetical protein 0.0155 1 1
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.006 0.2309 1
Toxoplasma gondii mitochondrial inner membrane translocase subunit TIM17, putative 0.0039 0.0546 1
Brugia malayi hypothetical protein 0.0035 0.0241 0.0342
Echinococcus granulosus sterol regulatory element binding protein 0.0041 0.0743 0.0743
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.1345 0.1914
Schistosoma mansoni hypothetical protein 0.004 0.0623 0.0623
Schistosoma mansoni transcription factor LCR-F1 0.0033 0.0075 0.0075
Schistosoma mansoni hypothetical protein 0.0155 1 1
Schistosoma mansoni tar DNA-binding protein 0.0118 0.7026 0.7026
Schistosoma mansoni tar DNA-binding protein 0.0118 0.7026 0.7026
Loa Loa (eye worm) TAR-binding protein 0.0118 0.7026 1
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0041 0.0743 0.1058
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.006 0.2309 1
Echinococcus granulosus tar DNA binding protein 0.0118 0.7026 0.7026
Echinococcus multilocularis Niemann Pick C1 protein 0.0096 0.5191 0.5191
Echinococcus granulosus transcription factor Dp 1 0.0035 0.0241 0.0241
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0097 0.0138
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.006 0.2309 0.4448
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0097 0.5311 0.5311
Brugia malayi Mitochondrial import inner membrane translocase subunit Tim17 family protein 0.0039 0.0546 0.0777

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) = 6636 uM Cytotoxicity against HepG2 2.2.15 cells ChEMBL. 17074481

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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