Detailed information for compound 1774766

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1951.37 | Formula: C64H92N20O39P6
  • H donors: 12 H acceptors: 30 LogP: -5.72 Rotable bonds: 46
    Rule of 5 violations (Lipinski): 4
  • SMILES: O[C@@H]1[C@H](OCOC(=O)C(C)(C)C)[C@H](O[C@H]1n1cnc2c1c(N)ncn2)COP(=O)(O[C@@H]1[C@H](OCOC(=O)C(C)(C)C)[C@H](O[C@H]1n1cnc2c1c(N)ncn2)COP(=O)(O[C@@H]1[C@H](OCOC(=O)C(C)(C)C)[C@H](O[C@H]1n1cnc2c1c(N)ncn2)COP(=O)(O[C@@H]1[C@H](OCOC(=O)C(C)(C)C)[C@H](O[C@H]1n1cnc2c1c(N)ncn2)COP(=O)(OP(=O)(OP(=O)(O)O)O)O)O)O)O
  • InChi: 1S/C64H92N20O39P6/c1-61(2,3)57(86)107-25-103-38-29(115-53(37(38)85)81-21-77-49-33(81)45(65)69-17-73-49)13-111-125(93,94)119-42-39(104-26-108-58(87)62(4,5)6)30(116-54(42)82-22-78-50-34(82)46(66)70-18-74-50)14-112-126(95,96)120-43-40(105-27-109-59(88)63(7,8)9)31(117-55(43)83-23-79-51-35(83)47(67)71-19-75-51)15-113-127(97,98)121-44-41(106-28-110-60(89)64(10,11)12)32(16-114-128(99,100)123-129(101,102)122-124(90,91)92)118-56(44)84-24-80-52-36(84)48(68)72-20-76-52/h17-24,29-32,37-44,53-56,85H,13-16,25-28H2,1-12H3,(H,93,94)(H,95,96)(H,97,98)(H,99,100)(H,101,102)(H2,65,69,73)(H2,66,70,74)(H2,67,71,75)(H2,68,72,76)(H2,90,91,92)/t29-,30-,31-,32-,37-,38-,39-,40-,41-,42-,43-,44-,53-,54-,55-,56-/m1/s1
  • InChiKey: ZGZOHSWPKRSAKP-IJPNEKOLSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ribonuclease L (2',5'-oligoisoadenylate synthetase-dependent) Starlite/ChEMBL References

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
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0292 0.983 0.9828
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0005 0.0104 0.0898
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.0175 0.5875 1
Mycobacterium tuberculosis Possible hydrolase MutT1 0.0005 0.0104 0.5
Brugia malayi Ribonuclease 2-5A family protein 0.0036 0.1169 1
Trichomonas vaginalis serine threonine-protein kinase, putative 0.0036 0.1162 1
Mycobacterium leprae probable isochorismate synthase EntC 0.0005 0.0104 0.5
Loa Loa (eye worm) hypothetical protein 0.017 0.5705 0.566
Mycobacterium tuberculosis Probable conserved lipoprotein LpqD 0.0005 0.0104 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0036 0.1169 0.1076
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0127 0.4229 0.4169
Toxoplasma gondii phosphoglycerate mutase family protein 0.0005 0.0104 0.5
Loa Loa (eye worm) IRE protein kinase 0.0036 0.1169 0.1076
Onchocerca volvulus 0.0297 1 1
Toxoplasma gondii phosphoglycerate mutase family protein 0.0005 0.0104 0.5
Entamoeba histolytica protein kinase, putative 0.0036 0.1169 0.1845
Mycobacterium tuberculosis Conserved hypothetical protein 0.0005 0.0104 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0127 0.4229 0.4169
Chlamydia trachomatis 2,3-bisphosphoglycerate-dependent phosphoglycerate mutase 0.0005 0.0104 0.5
Loa Loa (eye worm) hypothetical protein 0.0297 1 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0297 1 1
Mycobacterium tuberculosis Possible phosphoglycerate mutase Gpm2 (phosphoglyceromutase) (PGAM) (BPG-dependent PGAM) 0.0005 0.0104 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0297 1 1
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.0297 1 1
Plasmodium vivax phosphoglucomutase-2, putative 0.0005 0.0104 0.5
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0005 0.0104 0.0898
Treponema pallidum phosphoglyceromutase 0.0005 0.0104 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0128 0.4287 0.4227
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0292 0.983 0.9828
Giardia lamblia Hypothetical protein 0.0175 0.5875 1
Trichomonas vaginalis conserved hypothetical protein 0.0005 0.0104 0.0898
Trichomonas vaginalis conserved hypothetical protein 0.0005 0.0104 0.0898
Toxoplasma gondii phosphoglycerate mutase family protein 0.0005 0.0104 0.5
Loa Loa (eye worm) hypothetical protein 0.0292 0.983 0.9828
Echinococcus granulosus serine:threonine protein kinase:endoribonuclease 0.0036 0.1169 0.1076
Mycobacterium tuberculosis Conserved protein 0.0005 0.0104 0.5
Mycobacterium tuberculosis PE-PGRS family protein PE_PGRS11 0.0005 0.0104 0.5
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE 1 GPM1 (PHOSPHOGLYCEROMUTASE) (PGAM) (BPG-DEPENDENT PGAM) 0.0005 0.0104 0.5
Toxoplasma gondii phosphoglycerate mutase 0.0005 0.0104 0.5
Plasmodium falciparum phosphoglycerate mutase, putative 0.0005 0.0104 0.5
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0005 0.0104 0.0898
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0297 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.1162 1
Mycobacterium leprae conserved hypothetical protein 0.0005 0.0104 0.5
Echinococcus multilocularis serine:threonine protein kinase:endoribonuclease 0.0036 0.1169 0.1076
Giardia lamblia Hypothetical protein 0.0175 0.5875 1
Mycobacterium tuberculosis Conserved protein 0.0005 0.0104 0.5
Mycobacterium leprae POSSIBLE HYDROLASE MUTT1 0.0005 0.0104 0.5
Toxoplasma gondii phosphoglycerate mutase PGMII 0.0005 0.0104 0.5
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0005 0.0104 0.0898
Entamoeba histolytica protein kinase, putative 0.0036 0.1169 0.1845
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.0127 0.4229 0.4169
Plasmodium vivax phosphoglycerate mutase, putative 0.0005 0.0104 0.5
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.0175 0.5875 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0297 1 1
Schistosoma mansoni 6-phosphofructokinase 0.0297 1 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0292 0.983 0.9828
Mycobacterium tuberculosis Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.0005 0.0104 0.5
Mycobacterium leprae Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.0005 0.0104 0.5
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE (PHOSPHOGLYCEROMUTASE) 0.0005 0.0104 0.5
Mycobacterium ulcerans hypothetical protein 0.0175 0.5875 1
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0005 0.0104 0.0898
Mycobacterium tuberculosis Glucosyl-3-phosphoglycerate phosphatase GpgP 0.0005 0.0104 0.5
Plasmodium falciparum phosphoglucomutase-2 0.0005 0.0104 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.0292 0.983 0.9828
Mycobacterium leprae conserved hypothetical protein 0.0005 0.0104 0.5
Mycobacterium leprae conserved hypothetical protein 0.0005 0.0104 0.5
Mycobacterium leprae Possible phosphoglycerate mutase 0.0005 0.0104 0.5
Toxoplasma gondii phosphoglycerate mutase family protein 0.0005 0.0104 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 241 nM Activation of human recombinant RNase L endonuclease activity using 6-FAM-UUA UCA AAU UCU UAU UUG CCC CAU UUU UUU GGU UUA-BHQ-1 as substrate assessed as substrate cleavage measured for 50 mins by FRET assay ChEMBL. 23810677

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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