Detailed information for compound 1105220

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 365.406 | Formula: C19H15N3O3S
  • H donors: 3 H acceptors: 4 LogP: 3.74 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)[C@H](NC(=O)c1cc2c(s1)cccc2)Cc1nc2c([nH]1)cccc2
  • InChi: 1S/C19H15N3O3S/c23-18(16-9-11-5-1-4-8-15(11)26-16)22-14(19(24)25)10-17-20-12-6-2-3-7-13(12)21-17/h1-9,14H,10H2,(H,20,21)(H,22,23)(H,24,25)/t14-/m1/s1
  • InChiKey: OEMQUBXYMQNIGH-CQSZACIVSA-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
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
Trichomonas vaginalis rotamase, putative 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
Neospora caninum peptidyl-prolyl cis-trans isomerase NIMA- interacting 1, 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
Trypanosoma congolense peptidyl-prolyl cis-trans isomerase/rotamase, 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
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative 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 cruzi peptidyl-prolyl cis-trans isomerase Get druggable targets OG5_128367 All targets in OG5_128367
Echinococcus granulosus expressed protein Get druggable targets OG5_128367 All targets in OG5_128367
Schistosoma mansoni rotamase 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
Schistosoma japonicum ko:K09578 peptidyl-prolyl cis-trans isomerase NIMA-interacting 1, putative 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
Echinococcus multilocularis expressed protein 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
Brugia malayi Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1 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
Toxoplasma gondii peptidylprolyl isomerase 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
Leishmania infantum peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative 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
Leishmania donovani peptidyl-prolyl cis-trans isomerase/rotamase, 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
Babesia bovis peptidyl-prolyl cis-trans isomerase, putative 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
Plasmodium falciparum importin beta, putative 0.0034 0.0376 1
Echinococcus multilocularis thyrotropin releasing hormone receptor 0.0287 0.3461 0.3455
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase/rotamase, putative 0.0039 0.0438 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.006 0.0055
Leishmania major importin beta-1 subunit, putative 0.0028 0.0296 0.6489
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0025 0.0265 0.0256
Schistosoma mansoni ran 0.0025 0.0265 0.026
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0039 0.0438 1
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0025 0.0265 0.0553
Echinococcus multilocularis smad 0.001 0.0074 0.0066
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0025 0.0265 0.3221
Schistosoma mansoni smad1 5 8 and 0.001 0.0074 0.0069
Onchocerca volvulus 0.0034 0.0374 1
Echinococcus multilocularis microtubule associated protein 2 0.0822 1 1
Leishmania major GTP-binding protein, putative 0.0025 0.0265 0.5708
Loa Loa (eye worm) MH2 domain-containing protein 0.0142 0.1694 0.364
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0008 0.006 0.0051
Echinococcus granulosus GTP binding nuclear protein Ran 0.0025 0.0265 0.0256
Loa Loa (eye worm) tumor suppressor 0.0383 0.4637 1
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0025 0.0265 0.6056
Echinococcus multilocularis cpg binding protein 0.0036 0.0398 0.0389
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0012 0.0106 0.2423
Schistosoma mansoni Smad4 0.001 0.0074 0.0069
Schistosoma mansoni smad1 5 8 and 0.001 0.0074 0.0069
Schistosoma mansoni importin beta-1 0.0034 0.0376 0.0371
Echinococcus granulosus transportin 1 0.0006 0.0035 0.0026
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0025 0.0265 0.6056
Echinococcus granulosus thyrotropin releasing hormone receptor 0.0287 0.3461 0.3455
Schistosoma mansoni TGF-beta signal transducer Smad2 0.001 0.0074 0.0069
Trypanosoma brucei Importin-beta N-terminal domain/HEAT-like repeat, putative 0.0006 0.0035 0.0811
Echinococcus granulosus smad 0.001 0.0074 0.0066
Loa Loa (eye worm) hypothetical protein 0.0178 0.213 0.4584
Brugia malayi Importin beta-1 subunit 0.0034 0.0376 0.0793
Brugia malayi CXXC zinc finger family protein 0.0034 0.0374 0.0789
Echinococcus granulosus muscleblind protein 0.0178 0.213 0.2123
Trichomonas vaginalis helicase, putative 0.0008 0.0051 0.1131
Loa Loa (eye worm) MH1 domain-containing protein 0.001 0.0074 0.0141
Trypanosoma brucei importin beta-1 subunit, putative 0.0034 0.0376 0.8588
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0051 0.1131
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0051 0.1131
Brugia malayi MH2 domain containing protein 0.001 0.0074 0.0141
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0051 0.1131
Loa Loa (eye worm) Smad1 0.001 0.0074 0.0141
Trichomonas vaginalis conserved hypothetical protein 0.0004 0.0007 0.0154
Schistosoma mansoni ran 0.0025 0.0265 0.026
Brugia malayi hypothetical protein 0.0032 0.0352 0.0742
Echinococcus multilocularis Smad4 0.001 0.0074 0.0066
Brugia malayi MH1 domain containing protein 0.0005 0.0022 0.0027
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0085 0.0076
Loa Loa (eye worm) hypothetical protein 0.0005 0.0022 0.0027
Brugia malayi MH1 domain containing protein 0.0005 0.0022 0.0027
Brugia malayi Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1 0.004 0.0449 0.0951
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0025 0.0265 0.5
Echinococcus granulosus dnaJ subfamily B 0.0487 0.5909 0.5906
Echinococcus granulosus Smad4 0.001 0.0074 0.0066
Leishmania major peptidyl-prolyl cis-trans isomerase, putative 0.0012 0.0106 0.1755
Echinococcus granulosus importin subunit beta 1 0.0034 0.0376 0.0367
Trichomonas vaginalis rotamase, putative 0.0039 0.0438 0.9741
Trichomonas vaginalis conserved hypothetical protein 0.004 0.0449 1
Schistosoma mansoni hypothetical protein 0.0487 0.5909 0.5907
Echinococcus granulosus hypothetical protein 0.0032 0.0352 0.0343
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0051 0.1131
Schistosoma mansoni thyrotropin-releasing hormone receptor 0.0287 0.3461 0.3458
Toxoplasma gondii PPIC-type PPIASE domain-containing protein 0.0012 0.0106 0.099
Plasmodium falciparum transportin 0.0006 0.0035 0.0812
Brugia malayi F/Y-rich N-terminus family protein 0.001 0.0084 0.0162
Wolbachia endosymbiont of Brugia malayi parvulin-like peptidyl-prolyl isomerase, PPID 0.0012 0.0106 0.5
Trichomonas vaginalis hypothetical protein 0.0004 0.0007 0.0154
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0008 0.006 0.0051
Brugia malayi Temporarily assigned gene name protein 44 0.0032 0.0352 0.0742
Echinococcus multilocularis protein quaking 0.0032 0.0352 0.0343
Schistosoma mansoni smad 0.001 0.0074 0.0069
Echinococcus multilocularis expressed protein 0.004 0.0449 0.0441
Schistosoma mansoni hypothetical protein 0.0366 0.4436 0.4433
Schistosoma mansoni importin-beta 2 0.0006 0.0035 0.003
Plasmodium vivax importin-beta 2, putative 0.0034 0.0376 1
Echinococcus granulosus cpg binding protein 0.0036 0.0398 0.0389
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0051 0.1131
Echinococcus granulosus translational activator gcn1 0.0006 0.0035 0.0026
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0085 0.0076
Loa Loa (eye worm) histone methyltransferase 0.0011 0.0085 0.0165
Trichomonas vaginalis rotamase, putative 0.004 0.0449 1
Schistosoma mansoni hypothetical protein 0.0032 0.0352 0.0347
Loa Loa (eye worm) kap beta 3 protein 0.0006 0.0035 0.0057
Schistosoma mansoni Smad4 0.0004 0.0009 0.0004
Schistosoma mansoni smad 0.0004 0.0009 0.0004
Trichomonas vaginalis ran, putative 0.0025 0.0265 0.5899
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0051 0.1131
Echinococcus multilocularis snurportin 1 0.0366 0.4436 0.4431
Echinococcus granulosus mixed lineage leukemia protein mll 0.0008 0.006 0.0051
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0051 0.1131
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0051 0.1131
Schistosoma mansoni cpg binding protein 0.0034 0.0374 0.0369
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0005 0.0016 0.0011
Schistosoma mansoni microtubule-associated protein tau 0.0822 1 1
Echinococcus multilocularis dnaJ subfamily B 0.0487 0.5909 0.5906
Loa Loa (eye worm) CXXC zinc finger family protein 0.0034 0.0374 0.0789
Brugia malayi tumor suppressor. 0.0383 0.4637 1
Loa Loa (eye worm) MH2 domain-containing protein 0.001 0.0074 0.0141
Brugia malayi RNA, U transporter 1 0.0098 0.115 0.2465
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0051 0.1131
Leishmania major peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative 0.0039 0.0438 1
Echinococcus granulosus TGF beta signal transducer SmadC 0.001 0.0074 0.0066
Entamoeba histolytica HEAT repeat domain containing protein 0.0006 0.0035 0.0696
Trichomonas vaginalis hypothetical protein 0.0006 0.0035 0.079
Trypanosoma brucei importin beta-1 subunit, putative 0.0034 0.0376 0.8588
Schistosoma mansoni smad1 5 8 and 0.001 0.0074 0.0069
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0051 0.1131
Loa Loa (eye worm) hypothetical protein 0.0178 0.213 0.4584
Brugia malayi Smad1 0.001 0.0074 0.0141
Loa Loa (eye worm) hypothetical protein 0.0032 0.0352 0.0742
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0051 0.1131
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0051 0.1131
Echinococcus multilocularis TGF beta signal transducer SmadC 0.001 0.0074 0.0066
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0073 0.0843 0.0838
Trypanosoma cruzi importin beta-1 subunit, putative 0.0028 0.0296 0.6774
Brugia malayi MH1 domain containing protein 0.001 0.0074 0.0141
Brugia malayi MH2 domain containing protein 0.0142 0.1694 0.364
Echinococcus granulosus mothers against decapentaplegic 5 0.001 0.0074 0.0066
Schistosoma mansoni cpg binding protein 0.0036 0.0398 0.0393
Echinococcus granulosus snurportin 1 0.0366 0.4436 0.4431
Loa Loa (eye worm) importin-beta domain-containing protein 0.0006 0.0035 0.0057
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0025 0.0265 0.7008
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative 0.0039 0.0438 1
Schistosoma mansoni rotamase 0.004 0.0449 0.0444
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0051 0.1131
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0025 0.0265 0.6744
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0004 0.0007 0.0154
Brugia malayi kap beta 3 protein 0.0006 0.0035 0.0057
Brugia malayi Muscleblind-like protein 0.0178 0.213 0.4584
Brugia malayi MH1 domain containing protein 0.001 0.0074 0.0141
Toxoplasma gondii histone lysine methyltransferase SET1 0.0065 0.0748 1
Trichomonas vaginalis importin beta-1, putative 0.0028 0.0296 0.6599
Entamoeba histolytica hypothetical protein 0.0028 0.0296 0.6733
Loa Loa (eye worm) Pin1-type peptidyl-prolyl cis-trans isomerase 0.004 0.0449 0.0951
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0051 0.1131
Schistosoma mansoni cpg binding protein 0.0036 0.0398 0.0393
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0028 0.0296 0.6599
Echinococcus granulosus importin 5 0.0006 0.0035 0.0026
Echinococcus granulosus protein quaking 0.0032 0.0352 0.0343
Loa Loa (eye worm) transcription factor SMAD2 0.0142 0.1694 0.364
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0051 0.1131
Schistosoma mansoni hypothetical protein 0.0032 0.0352 0.0347
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0012 0.0106 0.2423
Echinococcus multilocularis importin 5 0.0006 0.0035 0.0026
Echinococcus multilocularis transportin 1 0.0006 0.0035 0.0026
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0012 0.0106 0.2423
Loa Loa (eye worm) hypothetical protein 0.0034 0.0376 0.0793
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0366 0.4436 0.9567
Echinococcus multilocularis muscleblind protein 0.0178 0.213 0.2123
Toxoplasma gondii HEAT repeat-containing protein 0.0034 0.0376 0.4776
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0025 0.0265 0.6056
Echinococcus multilocularis importin subunit beta 1 0.0034 0.0376 0.0367
Echinococcus multilocularis mothers against decapentaplegic 5 0.001 0.0074 0.0066
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0051 0.1131
Echinococcus granulosus expressed protein 0.004 0.0449 0.0441
Schistosoma mansoni Smad4 0.0004 0.0009 0.0004
Entamoeba histolytica Ran family GTPase 0.0025 0.0265 0.6006
Toxoplasma gondii peptidylprolyl isomerase 0.0039 0.0438 0.5643
Trypanosoma brucei ULK family serine/threonine-protein kinase, putative 0.0006 0.0035 0.0811
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0028 0.0296 0.6599
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0008 0.006 0.0051
Loa Loa (eye worm) nuclear factor I 0.0005 0.0022 0.0027
Echinococcus multilocularis muscleblind protein 1 0.0178 0.213 0.2123
Echinococcus multilocularis translational activator gcn1 0.0006 0.0035 0.0026
Brugia malayi MH2 domain containing protein 0.001 0.0074 0.0141
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0039 0.0438 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0051 0.1131
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0025 0.0265 0.0553

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.83 uM Inhibition of 8His-tagged Pin1 PPIase domain (45-163) ChEMBL. 19969456
Kd (binding) = 10 uM Binding affinity to 8His-tagged Pin1 (45-163) PPIase domain by surface plasmon resonance spectroscopy ChEMBL. 19969456

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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