Detailed information for compound 44635

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 643.173 | Formula: C32H43ClN6O6
  • H donors: 3 H acceptors: 7 LogP: 3.22 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCC(C(=O)CCl)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)NC(=O)c1cnccn1)OCc1ccccc1
  • InChi: 1S/C32H43ClN6O6/c1-6-23(26(40)15-33)36-30(42)25-14-22(45-18-21-10-8-7-9-11-21)17-39(25)32(44)28(20(4)5)38-31(43)27(19(2)3)37-29(41)24-16-34-12-13-35-24/h7-13,16,19-20,22-23,25,27-28H,6,14-15,17-18H2,1-5H3,(H,36,42)(H,37,41)(H,38,43)/t22-,23?,25+,27-,28-/m1/s1
  • InChiKey: ASWVNWSWBNERFU-BCNLCDRYSA-N  

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
Schistosoma mansoni ryanodine receptor related 0.0227 0.6028 0.7496
Echinococcus multilocularis ryanodine receptor 44f 0.0126 0.2684 0.6236
Echinococcus granulosus ryanodine receptor 44f 0.0126 0.2684 0.6236
Trichomonas vaginalis superoxide dismutase, putative 0.0066 0.0691 0.5
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.0192 0.4851 0.7745
Trichomonas vaginalis superoxide dismutase, putative 0.0066 0.0691 0.5
Loa Loa (eye worm) hypothetical protein 0.0066 0.0691 0.0277
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0107 0.2066 0.4303
Trypanosoma cruzi iron superoxide dismutase, putative 0.0066 0.0691 0.1103
Plasmodium falciparum superoxide dismutase [Fe] 0.0066 0.0691 0.5
Mycobacterium tuberculosis Superoxide dismutase [FE] SodA 0.0066 0.0691 0.5
Trypanosoma brucei cAMP phosphodiesterase A, putative 0.0107 0.2066 0.2468
Leishmania major hypothetical protein, conserved 0.013 0.2822 0.3825
Loa Loa (eye worm) hypothetical protein 0.0185 0.4628 0.7724
Brugia malayi Probable 3',5'-cyclic phosphodiesterase T04D3.3, putative 0.0107 0.2066 0.1478
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0185 0.4628 0.5582
Wolbachia endosymbiont of Brugia malayi superoxide dismutase, SodA 0.0066 0.0691 0.5
Entamoeba histolytica iron-containing superoxide dismutase 0.0066 0.0691 0.5
Trichomonas vaginalis superoxide dismutase [fe], putative 0.0066 0.0691 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0107 0.2066 1
Onchocerca volvulus Superoxide dismutase [Mn], mitochondrial homolog 0.0066 0.0691 1
Loa Loa (eye worm) hypothetical protein 0.0163 0.3888 0.6324
Echinococcus granulosus ryanodine receptor 44f 0.0163 0.3888 1
Onchocerca volvulus Superoxide dismutase [Mn], mitochondrial homolog 0.0066 0.0691 1
Schistosoma mansoni superoxide dismutase [mn] 0.0066 0.0691 0.02
Mycobacterium ulcerans superoxide dismutase [Fe] SodA 0.0066 0.0691 0.5
Echinococcus multilocularis ryanodine receptor 44f 0.0163 0.3888 1
Trypanosoma brucei cAMP-specific phosphodiesterase, putative 0.0234 0.6263 1
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0107 0.2066 0.4303
Mycobacterium leprae Probable superoxide dismutase SodA 0.0066 0.0691 0.5
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.0107 0.2066 0.3299
Brugia malayi Ryanodine Receptor TM 4-6 family protein 0.0227 0.6028 0.5733
Loa Loa (eye worm) hypothetical protein 0.0217 0.5693 0.9738
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.0192 0.4851 0.7465
Trichomonas vaginalis iron superoxide dismutase A, putative 0.0066 0.0691 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0107 0.2066 1
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0107 0.2066 1
Trichomonas vaginalis superoxide dismutase [fe], putative 0.0066 0.0691 0.5
Loa Loa (eye worm) PDE1B protein 0.0107 0.2066 0.2879
Trypanosoma cruzi iron superoxide dismutase, putative 0.0066 0.0691 0.1103
Loa Loa (eye worm) hypothetical protein 0.0221 0.5831 1
Chlamydia trachomatis superoxide dismutase 0.0066 0.0691 0.5
Schistosoma mansoni calcium/calmodulin-dependent 35-cyclic nucleotide phosphodiesterase 0.0107 0.2066 0.2081
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0107 0.2066 0.4303
Trichomonas vaginalis superoxide dismutase [fe], putative 0.0066 0.0691 0.5
Trypanosoma cruzi iron superoxide dismutase A, mitochondrial 0.0066 0.0691 0.1103
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0107 0.2066 0.4303
Leishmania major cAMP phosphodiesterase A, putative;with=GeneDB:LinJ18_V3.1100 0.0107 0.2066 0.2468
Leishmania major cAMP-specific phosphodiesterase, putative 0.0234 0.6263 1
Trichomonas vaginalis superoxide dismutase [mn], putative 0.0066 0.0691 0.5
Trypanosoma cruzi iron superoxide dismutase, putative 0.0066 0.0691 0.1103
Trypanosoma cruzi iron superoxide dismutase A, mitochondrial 0.0066 0.0691 0.1103
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.0107 0.2066 0.3299
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0283 0.786 1
Trypanosoma cruzi cAMP-specific phosphodiesterase, putative 0.0234 0.6263 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) > 50 uM Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA) ChEMBL. 15006379
Ki (binding) > 50 uM Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA) ChEMBL. 15006379

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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