Detailed information for compound 1252901

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1231.65 | Formula: C63H114N12O12
  • H donors: 6 H acceptors: 12 LogP: 6.58 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 4
  • SMILES: C/C=C/C[C@H]([C@H]([C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)CCN)C)O)C
  • InChi: 1S/C63H114N12O12/c1-24-26-27-41(15)53(77)52-57(81)66-43(25-2)58(82)69(17)34-49(76)70(18)45(30-35(3)4)56(80)68-50(39(11)12)62(86)71(19)46(31-36(5)6)55(79)65-42(16)54(78)67-44(28-29-64)59(83)72(20)47(32-37(7)8)60(84)73(21)48(33-38(9)10)61(85)74(22)51(40(13)14)63(87)75(52)23/h24,26,35-48,50-53,77H,25,27-34,64H2,1-23H3,(H,65,79)(H,66,81)(H,67,78)(H,68,80)/b26-24+/t41-,42+,43+,44-,45+,46+,47+,48+,50+,51+,52+,53-/m1/s1
  • InChiKey: BHDHIARYCQASQQ-KSISVUKISA-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 B (cyclophilin B) 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
Trichomonas vaginalis cyclophilin, putative Get druggable targets OG5_127452 All targets in OG5_127452
Echinococcus multilocularis peptidyl prolyl cis trans isomerase B Get druggable targets OG5_127452 All targets in OG5_127452
Leishmania major cyclophilin 2 Get druggable targets OG5_127452 All targets in OG5_127452
Trypanosoma brucei cyclophilin-type peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_127452 All targets in OG5_127452
Trypanosoma congolense cyclophilin-type peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_127452 All targets in OG5_127452
Leishmania braziliensis cyclophilin 2 Get druggable targets OG5_127452 All targets in OG5_127452
Leishmania mexicana cyclophilin Get druggable targets OG5_127452 All targets in OG5_127452
Onchocerca volvulus Get druggable targets OG5_127452 All targets in OG5_127452
Trypanosoma brucei gambiense cyclophilin-type peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_127452 All targets in OG5_127452
Plasmodium vivax peptidyl-prolyl cis-trans isomerase 11, putative Get druggable targets OG5_127452 All targets in OG5_127452
Babesia bovis peptidylprolyl isomerase, putative Get druggable targets OG5_127452 All targets in OG5_127452
Echinococcus granulosus peptidyl prolyl cis trans isomerase B Get druggable targets OG5_127452 All targets in OG5_127452
Brugia malayi cyclophilin-type peptidyl-prolyl cis-trans isomerase-18, Bmcyp-18 Get druggable targets OG5_127452 All targets in OG5_127452
Loa Loa (eye worm) cyclophilin-type peptidyl-prolyl cis-trans isomerase-15 Get druggable targets OG5_127452 All targets in OG5_127452
Trichomonas vaginalis peptidyl-prolyl cis-trans isomerase D, ppid, putative Get druggable targets OG5_127452 All targets in OG5_127452
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_127452 All targets in OG5_127452
Plasmodium knowlesi peptidylprolyl isomerase precursor, putative Get druggable targets OG5_127452 All targets in OG5_127452
Trypanosoma cruzi cyclophilin, putative Get druggable targets OG5_127452 All targets in OG5_127452
Schistosoma japonicum ko:K03768 peptidyl-prolyl cis-trans isomerase B (cyclophilin B), putative Get druggable targets OG5_127452 All targets in OG5_127452
Loa Loa (eye worm) CYN-5 protein Get druggable targets OG5_127452 All targets in OG5_127452
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase Get druggable targets OG5_127452 All targets in OG5_127452
Loa Loa (eye worm) cyclophilin-type peptidyl-prolyl cis-trans isomerase-18 Get druggable targets OG5_127452 All targets in OG5_127452
Giardia lamblia Peptidyl-prolyl cis-trans isomerase B precursor Get druggable targets OG5_127452 All targets in OG5_127452
Candida albicans likely cyclophilin type peptidyl-prolyl cis-trans isomerase similar to E.nidulans cypB and to S. cerevisiae CPR5 (YDR304C) Get druggable targets OG5_127452 All targets in OG5_127452
Trypanosoma cruzi cyclophilin, putative Get druggable targets OG5_127452 All targets in OG5_127452
Schistosoma mansoni cyclophilin B Get druggable targets OG5_127452 All targets in OG5_127452
Trypanosoma brucei cyclophilin-type peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_127452 All targets in OG5_127452
Brugia malayi cyclophilin-type peptidyl-prolyl cis-trans isomerase-15, Bmcyp-5 Get druggable targets OG5_127452 All targets in OG5_127452
Plasmodium yoelii peptidyl-prolyl cis-trans isomerase, cyclophilin-type Get druggable targets OG5_127452 All targets in OG5_127452
Leishmania infantum cyclophilin 2 Get druggable targets OG5_127452 All targets in OG5_127452
Brugia malayi cyclophilin-type peptidyl-prolyl cis-trans isomerase-6, Bmcyp-6 Get druggable targets OG5_127452 All targets in OG5_127452
Leishmania donovani cyclophilin Get druggable targets OG5_127452 All targets in OG5_127452
Plasmodium berghei peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_127452 All targets in OG5_127452
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase peptidylprolyl isomerase A (cyclophilin A)-like 4C 164 aa 171 aa 46.8 %
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase peptidylprolyl isomerase B (cyclophilin B) 216 aa 173 aa 44.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi cyclophilin, putative 0.0025 0.5 0.5
Trichomonas vaginalis cyclophilin, putative 0.0025 0.5 0.5
Loa Loa (eye worm) CYN-5 protein 0.0025 0.5 0.5
Loa Loa (eye worm) cyclophilin-type peptidyl-prolyl cis-trans isomerase-18 0.0025 0.5 0.5
Onchocerca volvulus 0.0025 0.5 0.5
Leishmania major cyclophilin 2 0.0025 0.5 0.5
Brugia malayi cyclophilin-type peptidyl-prolyl cis-trans isomerase-18, Bmcyp-18 0.0025 0.5 0.5
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative 0.0025 0.5 0.5
Trypanosoma cruzi cyclophilin, putative 0.0025 0.5 0.5
Plasmodium vivax peptidyl-prolyl cis-trans isomerase 11, putative 0.0025 0.5 0.5
Echinococcus multilocularis peptidyl prolyl cis trans isomerase B 0.0025 0.5 0.5
Brugia malayi cyclophilin-type peptidyl-prolyl cis-trans isomerase-15, Bmcyp-5 0.0025 0.5 0.5
Trypanosoma brucei cyclophilin-type peptidyl-prolyl cis-trans isomerase, putative 0.0025 0.5 0.5
Giardia lamblia Peptidyl-prolyl cis-trans isomerase B precursor 0.0025 0.5 0.5
Trypanosoma brucei cyclophilin-type peptidyl-prolyl cis-trans isomerase, putative 0.0025 0.5 0.5
Loa Loa (eye worm) cyclophilin-type peptidyl-prolyl cis-trans isomerase-15 0.0025 0.5 0.5
Echinococcus granulosus peptidyl prolyl cis trans isomerase B 0.0025 0.5 0.5
Schistosoma mansoni cyclophilin B 0.0025 0.5 0.5
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase 0.0025 0.5 0.5
Trichomonas vaginalis peptidyl-prolyl cis-trans isomerase D, ppid, putative 0.0025 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (ADMET) = 90 nM Immunosuppressive activity against human Jurkat cells assessed as inhibition of phytohemagglutinin-M/phorbol myristate acetate-induced IL2 production ChEMBL. 20943390
IC50 (binding) = 151 nM Binding affinity to cyclophilin B by ELISA ChEMBL. 20943390
IC50 (binding) = 218 nM Binding affinity to cyclophilin A by ELISA ChEMBL. 20943390

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 20943390

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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