Detailed information for compound 1819582

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 480.493 | Formula: C26H29N2O5P
  • H donors: 3 H acceptors: 4 LogP: 0.35 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1C(COP(=O)(O)O)C2N(C1c1ccc3c(c1)cccc3)CCC2)NCc1ccccc1
  • InChi: 1S/C26H29N2O5P/c29-26(27-16-18-7-2-1-3-8-18)24-22(17-33-34(30,31)32)23-11-6-14-28(23)25(24)21-13-12-19-9-4-5-10-20(19)15-21/h1-5,7-10,12-13,15,22-25H,6,11,14,16-17H2,(H,27,29)(H2,30,31,32)
  • InChiKey: KYRFXCZAOWHNCK-UHFFFAOYSA-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 cis/trans isomerase, NIMA-interacting 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Trichomonas vaginalis rotamase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_128367 All targets in OG5_128367
Loa Loa (eye worm) Pin1-type peptidyl-prolyl cis-trans isomerase Get druggable targets OG5_128367 All targets in OG5_128367
Trypanosoma congolense peptidyl-prolyl cis-trans isomerase/rotamase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Theileria parva peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Schistosoma japonicum ko:K09578 peptidyl-prolyl cis-trans isomerase NIMA-interacting 1, putative Get druggable targets OG5_128367 All targets in OG5_128367
Candida albicans peptidylprolyl cis/trans isomerase isolated by functional complementation of S. cerevisiae ESS1 (YJR017C) which interacts with t Get druggable targets OG5_128367 All targets in OG5_128367
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase Get druggable targets OG5_128367 All targets in OG5_128367
Leishmania braziliensis peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase/rotamase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Echinococcus granulosus expressed protein Get druggable targets OG5_128367 All targets in OG5_128367
Leishmania mexicana peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Brugia malayi Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1 Get druggable targets OG5_128367 All targets in OG5_128367
Echinococcus multilocularis expressed protein Get druggable targets OG5_128367 All targets in OG5_128367
Trichomonas vaginalis rotamase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Leishmania major peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Babesia bovis peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase Get druggable targets OG5_128367 All targets in OG5_128367
Trypanosoma brucei gambiense peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Candida albicans peptidylprolyl cis/trans isomerase isolated by functional complementation of S. cerevisiae ESS1 (YJR017C) which interacts with t Get druggable targets OG5_128367 All targets in OG5_128367
Leishmania infantum peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Toxoplasma gondii peptidylprolyl isomerase Get druggable targets OG5_128367 All targets in OG5_128367
Leishmania donovani peptidyl-prolyl cis-trans isomerase/rotamase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Neospora caninum peptidyl-prolyl cis-trans isomerase NIMA- interacting 1, putative Get druggable targets OG5_128367 All targets in OG5_128367
Schistosoma mansoni rotamase Get druggable targets OG5_128367 All targets in OG5_128367
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania major peptidyl-prolyl cis-trans isomerase, putative peptidylprolyl cis/trans isomerase, NIMA-interacting 1 163 aa 133 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0066 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0066 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0066 1 1
Trypanosoma cruzi cysteine proteinase, putative 0.0034 0.2757 0.2757
Leishmania major cathepsin L-like protease 0.0066 1 1
Brugia malayi Cathepsin L-like precursor 0.0044 0.5061 0.5061
Entamoeba histolytica cysteine proteinase, putative 0.0066 1 1
Onchocerca volvulus 0.0066 1 1
Brugia malayi cathepsin L-like precursor 0.0044 0.5061 0.5061
Echinococcus multilocularis cysteine protease 0.0066 1 1
Plasmodium vivax vivapain-2 0.0066 1 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.5061 0.5061
Plasmodium vivax vivapain-1 0.0034 0.2757 0.2757
Leishmania major cysteine peptidase A (CPA) 0.0066 1 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0034 0.2757 0.2757
Leishmania major cathepsin L-like protease 0.0066 1 1
Plasmodium vivax vivapain-2 0.0066 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0066 1 1
Leishmania major cathepsin L-like protease 0.0066 1 1
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0044 0.5061 0.5061
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0066 1 1
Leishmania major cathepsin L-like protease 0.0066 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0066 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0066 1 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.5061 0.5061
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0066 1 1
Trichomonas vaginalis conserved hypothetical protein 0.004 0.4244 0.2053
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0066 1 1
Plasmodium falciparum cysteine proteinase falcipain 3 0.0066 1 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0066 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0034 0.2757 0.2757
Onchocerca volvulus 0.0066 1 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0039 0.4027 0.4027
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0066 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0066 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0066 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0066 1 1
Onchocerca volvulus Cathepsin F homolog 0.0066 1 1
Brugia malayi Cathepsin L-like precursor 0.0066 1 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.5061 0.5061
Echinococcus granulosus expressed protein 0.004 0.4244 0.2053
Trichomonas vaginalis rotamase, putative 0.004 0.4244 0.2053
Brugia malayi Cathepsin L-like precursor 0.0066 1 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative 0.0039 0.4027 0.1754
Onchocerca volvulus Cathepsin L homolog 0.0066 1 1
Plasmodium vivax unspecified product 0.0034 0.2757 0.2757
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0066 1 1
Loa Loa (eye worm) Pin1-type peptidyl-prolyl cis-trans isomerase 0.004 0.4244 0.4244
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0039 0.4027 0.4027
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0066 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0066 1 1
Onchocerca volvulus 0.0066 1 1
Trypanosoma cruzi cysteine protease, putative 0.0034 0.2757 0.2757
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0066 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0066 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0066 1 1
Brugia malayi Cathepsin L-like precursor 0.0066 1 1
Entamoeba histolytica cysteine proteinase, putative 0.0066 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0066 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0066 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0066 1 1
Echinococcus granulosus cathepsin l cysteine peptidase 0.0066 1 1
Plasmodium vivax vivapain-3 0.0034 0.2757 0.2757
Loa Loa (eye worm) cysteine protease 0.0066 1 1
Trypanosoma cruzi cysteine proteinase, putative 0.0034 0.2757 0.2757
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0066 1 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0034 0.2757 0.2757
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0066 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.0066 1 1
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0066 1 1
Echinococcus multilocularis cysteine protease 0.0066 1 1
Brugia malayi Papain family cysteine protease containing protein 0.0066 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0044 0.5061 0.3182
Trichomonas vaginalis rotamase, putative 0.0039 0.4027 0.1754
Trypanosoma cruzi cysteine peptidase (N-terminal), putative 0.0034 0.2757 0.2757
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0066 1 1
Echinococcus granulosus cathepsin l1 0.0044 0.5061 0.3182
Toxoplasma gondii cathepsin CPL 0.0066 1 1
Echinococcus granulosus cathepsin L cysteine proteinase 0.0066 1 1
Schistosoma mansoni rotamase 0.004 0.4244 0.4244
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0066 1 1
Brugia malayi Cathepsin L-like precursor 0.0066 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0066 1 1
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0066 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0066 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0066 1 1
Brugia malayi Papain family cysteine protease containing protein 0.0034 0.2757 0.2757
Schistosoma mansoni cathepsin F (C01 family) 0.0066 1 1
Onchocerca volvulus 0.0066 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0066 1 1
Brugia malayi Cathepsin L-like precursor 0.0044 0.5061 0.5061
Onchocerca volvulus 0.0066 1 1
Entamoeba histolytica cysteine protease, putative 0.0066 1 1
Loa Loa (eye worm) hypothetical protein 0.0066 1 1
Trypanosoma cruzi cruzipain precursor, putative 0.0066 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0066 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0066 1 1
Brugia malayi Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1 0.004 0.4244 0.4244
Schistosoma mansoni cathepsin F (C01 family) 0.0044 0.5061 0.5061
Trypanosoma cruzi cysteine peptidase, putative 0.0066 1 1
Loa Loa (eye worm) fibroinase 0.0066 1 1
Onchocerca volvulus 0.0066 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0066 1 1
Leishmania major cathepsin L-like protease 0.0066 1 1
Onchocerca volvulus 0.0066 1 1
Brugia malayi Cathepsin L-like precursor 0.0066 1 1
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase/rotamase, putative 0.0039 0.4027 0.1754
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0066 1 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0034 0.2757 0.2757
Echinococcus granulosus cathepsin l1 0.0066 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0066 1 1
Loa Loa (eye worm) ctsf protein 0.0066 1 1
Entamoeba histolytica cysteine proteinase, putative 0.0044 0.5061 0.3182
Leishmania major cathepsin L-like protease 0.0066 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0066 1 1
Onchocerca volvulus Cathepsin L homolog 0.0066 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0066 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0066 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0044 0.5061 0.3182
Echinococcus multilocularis cathepsin L cysteine protease 0.0066 1 1
Brugia malayi Papain family cysteine protease containing protein 0.0034 0.2757 0.2757
Echinococcus multilocularis cathepsin L cysteine protease 0.0066 1 1
Echinococcus multilocularis expressed protein 0.004 0.4244 0.2053
Leishmania major cathepsin L-like protease 0.0066 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0066 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0066 1 1
Leishmania major cathepsin L-like protease 0.0066 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0066 1 1
Brugia malayi Cathepsin L-like cysteine proteinase 0.0044 0.5061 0.5061
Trypanosoma cruzi cysteine peptidase, putative 0.0066 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 15 uM Inhibition of Pin-1 (unknown origin) using Suc-Ala-Glu-Pro-Phe-pNA as substrate preincubated for 300 seconds followed by substrate addition by UV/Vis spectrophotometric analysis ChEMBL. 24331756

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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