Detailed information for compound 1499189

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1652.02 | Formula: C89H126N12O18
  • H donors: 8 H acceptors: 17 LogP: 10.09 Rotable bonds: 22
    Rule of 5 violations (Lipinski): 4
  • SMILES: CC[C@@H]1NC(=O)[C@H]([C@@H]([C@@H](C/C=C/c2ccc(cc2)CNC(=O)c2ccc(c(c2)C(=O)O)c2c3ccc(=O)cc3oc3c2ccc(c3)O)C)O)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H](N(C(=O)CN(C1=O)C)C)CC(C)C)C(C)C)C)CC(C)C)C
  • InChi: 1S/C89H126N12O18/c1-24-65-84(112)95(17)46-72(104)96(18)66(38-47(2)3)81(109)94-74(51(10)11)87(115)97(19)67(39-48(4)5)80(108)91-54(15)78(106)92-55(16)83(111)98(20)68(40-49(6)7)85(113)99(21)69(41-50(8)9)86(114)100(22)75(52(12)13)88(116)101(23)76(82(110)93-65)77(105)53(14)26-25-27-56-28-30-57(31-29-56)45-90-79(107)58-32-35-61(64(42-58)89(117)118)73-62-36-33-59(102)43-70(62)119-71-44-60(103)34-37-63(71)73/h25,27-37,42-44,47-55,65-69,74-77,102,105H,24,26,38-41,45-46H2,1-23H3,(H,90,107)(H,91,108)(H,92,106)(H,93,110)(H,94,109)(H,117,118)/b27-25+/t53-,54+,55-,65+,66+,67+,68+,69+,74+,75+,76+,77-/m1/s1
  • InChiKey: HOIXQCWFLSNDGX-LDXYLVKNSA-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 peptidylprolyl isomerase D Starlite/ChEMBL References
Homo sapiens peptidylprolyl isomerase A (cyclophilin A)-like 4C Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma cruzi 40 kDa cyclophilin, putative Get druggable targets OG5_129059 All targets in OG5_129059
Trichomonas vaginalis cyclophillin, putative Get druggable targets OG5_129059 All targets in OG5_129059
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_129059 All targets in OG5_129059
Leishmania infantum cyclophilin 40 Get druggable targets OG5_129059 All targets in OG5_129059
Leishmania mexicana peptidyl-prolyl cis-trans isomerase (cyclophilin- 40), putative Get druggable targets OG5_129059 All targets in OG5_129059
Leishmania major cyclophilin 40 Get druggable targets OG5_129059 All targets in OG5_129059
Leishmania donovani peptidyl-prolyl cis-trans isomerase (cyclophilin- 40), putative Get druggable targets OG5_129059 All targets in OG5_129059
Leishmania braziliensis cyclophilin 40 Get druggable targets OG5_129059 All targets in OG5_129059
Trypanosoma brucei gambiense peptidyl-prolyl cis-trans isomerase (cyclophilin- 40), putative,cyclophilin-40, putative Get druggable targets OG5_129059 All targets in OG5_129059
Trypanosoma cruzi rotamase, putative Get druggable targets OG5_129059 All targets in OG5_129059
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase (cyclophilin- 40), putative Get druggable targets OG5_129059 All targets in OG5_129059
Candida albicans likely cyclophilin type peptidyl-prolyl cis-trans isomerase similar to S. cerevisiae CPR6 (YLR216C) Get druggable targets OG5_129059 All targets in OG5_129059
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 peptidylprolyl isomerase D 370 aa 345 aa 27.8 %
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase peptidylprolyl isomerase A (cyclophilin A)-like 4C 164 aa 171 aa 46.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi rotamase, putative 0.0063 0.5 0.5
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase (cyclophilin- 40), putative 0.0063 0.5 0.5
Trichomonas vaginalis cyclophillin, putative 0.0063 0.5 0.5
Leishmania major cyclophilin 40 0.0063 0.5 0.5
Trypanosoma cruzi 40 kDa cyclophilin, putative 0.0063 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Kd (binding) = 12 nM Inhibition of cyclosporin binding to Cyp18 by fluorescence polarization competition assay ChEMBL. 24900244
Kd (binding) = 101 nM Inhibition of cyclosporin binding to Cyp40 by fluorescence polarization competition assay ChEMBL. 24900244
Ki (binding) = 12 nM Inhibition of Cyclophilin 40 PPIase activity ChEMBL. 24900244
Ki (binding) = 106 nM Inhibition of Cyclophilin 18 PPIase activity ChEMBL. 24900244

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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