Detailed information for compound 448702

Basic information

Technical information
  • TDR Targets ID: 448702
  • Name: 3-pyridin-3-ylpropyl 4-[2-(4-propan-2-ylpheny l)sulfanylacetyl]morpholine-3-carboxylate
  • MW: 442.571 | Formula: C24H30N2O4S
  • H donors: 0 H acceptors: 3 LogP: 3.91 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(c1ccc(cc1)SCC(=O)N1CCOCC1C(=O)OCCCc1cccnc1)C
  • InChi: 1S/C24H30N2O4S/c1-18(2)20-7-9-21(10-8-20)31-17-23(27)26-12-14-29-16-22(26)24(28)30-13-4-6-19-5-3-11-25-15-19/h3,5,7-11,15,18,22H,4,6,12-14,16-17H2,1-2H3
  • InChiKey: OEKIMMDQGPSODM-UHFFFAOYSA-N  

Network

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Synonyms

  • 3-(3-pyridyl)propyl 4-[2-(4-isopropylphenyl)sulfanylacetyl]morpholine-3-carboxylate
  • 4-[2-[(4-isopropylphenyl)thio]-1-oxoethyl]-3-morpholinecarboxylic acid 3-(3-pyridyl)propyl ester
  • 3-pyridin-3-ylpropyl 4-[2-(4-propan-2-ylphenyl)sulfanylethanoyl]morpholine-3-carboxylate
  • 4-[2-(p-cumenylthio)acetyl]morpholine-3-carboxylic acid 3-(3-pyridyl)propyl ester
  • 4-[2-[(4-isopropylphenyl)thio]acetyl]morpholine-3-carboxylic acid 3-(3-pyridyl)propyl ester
  • MLS-0146230.0001

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens FK506 binding protein 1A, 12kDa Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative Get druggable targets OG5_126727 All targets in OG5_126727
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_126727 All targets in OG5_126727
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126727 All targets in OG5_126727
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) Get druggable targets OG5_126727 All targets in OG5_126727
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase Get druggable targets OG5_126727 All targets in OG5_126727
Schistosoma japonicum ko:K09568 FK506-binding protein 1, putative Get druggable targets OG5_126727 All targets in OG5_126727
Candida albicans one of two identical potential FKBP-type peptidyl-prolyl cis-trans isomerase genes Get druggable targets OG5_126727 All targets in OG5_126727
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative Get druggable targets OG5_126727 All targets in OG5_126727
Leishmania braziliensis fk506-binding protein 1-like protein Get druggable targets OG5_126727 All targets in OG5_126727
Plasmodium berghei peptidyl-prolyl cis-trans isomerase FKBP35, putative Get druggable targets OG5_126727 All targets in OG5_126727
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 Get druggable targets OG5_126727 All targets in OG5_126727
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 Get druggable targets OG5_126727 All targets in OG5_126727
Leishmania major peptidylprolyl isomerase-like protein Get druggable targets OG5_126727 All targets in OG5_126727
Leishmania donovani peptidylprolyl isomerase-like protein Get druggable targets OG5_126727 All targets in OG5_126727
Leishmania mexicana peptidylprolyl isomerase-like protein Get druggable targets OG5_126727 All targets in OG5_126727
Trypanosoma congolense FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative Get druggable targets OG5_126727 All targets in OG5_126727
Schistosoma japonicum ko:K09571 FK506-binding protein 4/5, putative Get druggable targets OG5_126727 All targets in OG5_126727
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 Get druggable targets OG5_126727 All targets in OG5_126727
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative Get druggable targets OG5_126727 All targets in OG5_126727
Plasmodium yoelii FK506-binding protein Get druggable targets OG5_126727 All targets in OG5_126727
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_126727 All targets in OG5_126727
Candida albicans one of two identical potential FKBP-type peptidyl-prolyl cis-trans isomerase genes Get druggable targets OG5_126727 All targets in OG5_126727
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 Get druggable targets OG5_126727 All targets in OG5_126727
Trypanosoma brucei gambiense peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_126727 All targets in OG5_126727
Leishmania braziliensis peptidylprolyl isomerase-like protein Get druggable targets OG5_126727 All targets in OG5_126727
Schistosoma mansoni immunophilin Get druggable targets OG5_126727 All targets in OG5_126727
Leishmania infantum peptidylprolyl isomerase-like protein Get druggable targets OG5_126727 All targets in OG5_126727
Trichomonas vaginalis immunophilin, putative Get druggable targets OG5_126727 All targets in OG5_126727
Schistosoma japonicum FK506-binding protein 1A, putative Get druggable targets OG5_126727 All targets in OG5_126727
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative Get druggable targets OG5_126727 All targets in OG5_126727
Plasmodium knowlesi peptidyl-prolyl cis-trans isomerase FKBP35, putative Get druggable targets OG5_126727 All targets in OG5_126727
Echinococcus multilocularis fk506 binding protein Get druggable targets OG5_126727 All targets in OG5_126727
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative Get druggable targets OG5_126727 All targets in OG5_126727
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 Get druggable targets OG5_126727 All targets in OG5_126727
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_126727 All targets in OG5_126727
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative Get druggable targets OG5_126727 All targets in OG5_126727
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 Get druggable targets OG5_126727 All targets in OG5_126727
Trypanosoma brucei gambiense peptidylprolyl isomerase-like protein, putative Get druggable targets OG5_126727 All targets in OG5_126727
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 Get druggable targets OG5_126727 All targets in OG5_126727
Trichomonas vaginalis fk506-binding protein, putative Get druggable targets OG5_126727 All targets in OG5_126727
Candida albicans one of two identical potential FKBP-type peptidyl-prolyl cis-trans isomerase genes Get druggable targets OG5_126727 All targets in OG5_126727
Theileria parva peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_126727 All targets in OG5_126727
Candida albicans hypothetical protein Get druggable targets OG5_126727 All targets in OG5_126727
Schistosoma mansoni immunophilin Get druggable targets OG5_126727 All targets in OG5_126727
Leishmania major fk506-binding protein 1-like protein Get druggable targets OG5_126727 All targets in OG5_126727
Trypanosoma congolense peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_126727 All targets in OG5_126727
Leishmania infantum fk506-binding protein 1-like protein Get druggable targets OG5_126727 All targets in OG5_126727
Loa Loa (eye worm) FKBP5 protein Get druggable targets OG5_126727 All targets in OG5_126727
Schistosoma mansoni immunophilin Get druggable targets OG5_126727 All targets in OG5_126727
Leishmania mexicana fk506-binding protein 1-like protein Get druggable targets OG5_126727 All targets in OG5_126727
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 Get druggable targets OG5_126727 All targets in OG5_126727
Leishmania donovani fk506-binding protein 1-like protein Get druggable targets OG5_126727 All targets in OG5_126727
Candida albicans one of two identical potential FKBP-type peptidyl-prolyl cis-trans isomerase genes Get druggable targets OG5_126727 All targets in OG5_126727
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase Get druggable targets OG5_126727 All targets in OG5_126727
Neospora caninum Peptidylprolyl isomerase D (Cyclophilin D), related Get druggable targets OG5_126727 All targets in OG5_126727
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 Get druggable targets OG5_126727 All targets in OG5_126727
Trichomonas vaginalis peptidylprolyl isomerase, putative Get druggable targets OG5_126727 All targets in OG5_126727
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A Get druggable targets OG5_126727 All targets in OG5_126727
Trichomonas vaginalis peptidylprolyl isomerase, putative Get druggable targets OG5_126727 All targets in OG5_126727
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative Get druggable targets OG5_126727 All targets in OG5_126727

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei macrophage infectivity potentiator, precursor, putative FK506 binding protein 1A, 12kDa 108 aa 107 aa 48.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0053 0.6963 0.6351
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0065 1 0.5
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0065 1 0.5
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0065 1 1
Leishmania major p450 reductase, putative 0.0053 0.6963 0.3409
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0065 1 1
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0053 0.6963 0.6351
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0065 1 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0065 1 1
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0053 0.6963 0.3409
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0033 0.1676 0.1676
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0065 1 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.6963 0.6351
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0053 0.6963 0.6351
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0065 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0027 0 0.5
Leishmania major fk506-binding protein 1-like protein 0.0065 1 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0065 1 1
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0065 1 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0056 0.768 0.7213
Loa Loa (eye worm) FAD binding domain-containing protein 0.0053 0.6963 0.6351
Trichomonas vaginalis sulfite reductase, putative 0.0053 0.6963 0.3409
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0065 1 1
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0065 1 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.768 0.7213
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0065 1 1
Brugia malayi flavodoxin family protein 0.0053 0.6963 0.6351
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0056 0.768 0.7213
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0065 1 1
Schistosoma mansoni NADPH flavin oxidoreductase 0.0027 0.0105 0.0105
Trichomonas vaginalis fk506-binding protein, putative 0.0065 1 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0065 1 1
Schistosoma mansoni cytochrome P450 reductase 0.0053 0.6963 0.6963
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0065 1 0.5
Toxoplasma gondii flavodoxin domain-containing protein 0.0027 0 0.5
Schistosoma mansoni immunophilin 0.0056 0.768 0.768
Chlamydia trachomatis sulfite reductase 0.0033 0.1676 0.5
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0065 1 1
Loa Loa (eye worm) FKBP5 protein 0.0065 1 1
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0053 0.6963 0.6351
Schistosoma mansoni immunophilin 0.0065 1 1
Trichomonas vaginalis immunophilin, putative 0.0065 1 1
Schistosoma mansoni immunophilin 0.0065 1 1
Brugia malayi FAD binding domain containing protein 0.0053 0.6963 0.6351
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0065 1 1
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0065 1 1
Echinococcus multilocularis fk506 binding protein 0.0065 1 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0065 1 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0065 1 1
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0053 0.6963 0.3409
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0065 1 1
Leishmania major peptidylprolyl isomerase-like protein 0.0065 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) 0 Induction of neurite outgrowth in Long-Evans rat E18/19 cortical neurons after 72 hrs ChEMBL. 18038971
IC50 (binding) = 0.81 uM Inhibition of testosterone 6-hydroxylase ChEMBL. 18038971
Kd (binding) = 5.6 uM Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry ChEMBL. 18038971
Kd (binding) = 5.6 uM Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry ChEMBL. 18038971
Stabilty (ADMET) 0 Metabolic stability in human liver microsomes assessed as inhibition of 6-hydroxy testosterone formation at 10 uM ChEMBL. 18038971
t1/2 (ADMET) = 40 min Metabolic stability in human liver microsomes ChEMBL. 18038971

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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