Detailed information for compound 2146290

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 398.178 | Formula: C21H26N4O2S
  • H donors: 3 H acceptors: 2 LogP: 2.24 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 0
  • SMILES: CSc1ccccc1[C@H]1CCCN1C(=O)CNC(=O)NCc1ccc(cc1)N
  • InChi: InChI=1S/C21H26N4O2S/c1-28-19-7-3-2-5-17(19)18-6-4-12-25(18)20(26)14-24-21(27)23-13-15-8-10-16(22)11-9-15/h2-3,5,7-11,18H,4,6,12-14,22H2,1H3,(H2,23,24,27)/t18-/m1/s1
  • InChiKey: BWOIOAFNMATNEP-GOSISDBHSA-N  

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 References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei gambiense peptidyl-prolyl cis-trans isomerase (cyclophilin- 40), putative,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 mexicana peptidyl-prolyl cis-trans isomerase (cyclophilin- 40), 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
Trypanosoma cruzi 40 kDa cyclophilin, 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
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase (cyclophilin- 40), 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 donovani peptidyl-prolyl cis-trans isomerase (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
Trichomonas vaginalis cyclophillin, 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

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 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Leishmania major cyclophilin 40 0.0064 0.3832 1
Brugia malayi cyclophilin-type peptidyl-prolyl cis-trans isomerase-6, Bmcyp-6 0.0025 0 0.5
Schistosoma mansoni peptidyl-prolyl cis-trans isomerase G ppig 0.0127 1 1
Plasmodium vivax peptidyl-prolyl cis-trans isomerase 11, putative 0.0025 0 0.5
Loa Loa (eye worm) cyclophilin-type peptidyl-prolyl cis-trans isomerase-15 0.0025 0 0.5
Schistosoma mansoni peptidyl-prolyl cis-trans isomerase G ppig 0.0127 1 1
Brugia malayi cyclophilin-type peptidyl-prolyl cis-trans isomerase-18, Bmcyp-18 0.0025 0 0.5
Brugia malayi cyclophilin-type peptidyl-prolyl cis-trans isomerase-15, Bmcyp-5 0.0025 0 0.5
Loa Loa (eye worm) cyclophilin-type peptidyl-prolyl cis-trans isomerase-18 0.0025 0 0.5
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase 0.0025 0 0.5
Onchocerca volvulus 0.0025 0 0.5
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative 0.0064 0.3832 1
Trypanosoma cruzi 40 kDa cyclophilin, putative 0.0064 0.3832 1
Loa Loa (eye worm) CYN-5 protein 0.0025 0 0.5
Trichomonas vaginalis cyclophillin, putative 0.0064 0.3832 0.3832
Trypanosoma cruzi rotamase, putative 0.0064 0.3832 1
Echinococcus multilocularis peptidyl prolyl isomerase G 0.0127 1 1
Trichomonas vaginalis peptidyl-prolyl cis-trans isomerase A, ppia, putative 0.0127 1 1
Giardia lamblia Peptidyl-prolyl cis-trans isomerase B precursor 0.0025 0 0.5
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase (cyclophilin- 40), putative 0.0064 0.3832 1

Activities

Activity type Activity value Assay description Source Reference
Kd (binding) = 2.8 uM Binding affinity to Cyclophilin D (unknown origin) by isothermal titration calorimetry ChEMBL. 26950392
Ki (binding) Inhibition of Cyclophilin D (unknown origin) activity preincubated for 15 mins followed Suc-AAPF-pNA substrate addition by chymotrypsin coupled based spectrophotometry assay ChEMBL. 26950392

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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