Detailed information for compound 45279

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 414.561 | Formula: C23H30N2O3S
  • H donors: 1 H acceptors: 3 LogP: 3.9 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C([C@@H]1CCCCN1S(=O)(=O)Cc1ccccc1)NCCCCc1ccccc1
  • InChi: 1S/C23H30N2O3S/c26-23(24-17-9-7-13-20-11-3-1-4-12-20)22-16-8-10-18-25(22)29(27,28)19-21-14-5-2-6-15-21/h1-6,11-12,14-15,22H,7-10,13,16-19H2,(H,24,26)/t22-/m0/s1
  • InChiKey: MMDVXBYBUCASBB-QFIPXVFZSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

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
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 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
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 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
Trypanosoma brucei gambiense peptidyl-prolyl cis-trans isomerase, 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
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 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 FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative Get druggable targets OG5_126727 All targets in OG5_126727
Trichomonas vaginalis immunophilin, putative 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
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 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
Schistosoma mansoni immunophilin 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 multilocularis peptidyl prolyl cis trans isomerase FKBP4 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
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 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
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 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
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 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
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 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
Leishmania major peptidylprolyl isomerase-like protein 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
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
Leishmania mexicana fk506-binding protein 1-like protein 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
Theileria parva 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
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
Schistosoma japonicum ko:K09571 FK506-binding protein 4/5, 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
Trichomonas vaginalis fk506-binding protein, putative 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 FK506 binding protein FKBP12 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
Schistosoma mansoni immunophilin 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
Leishmania infantum 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
Echinococcus multilocularis fk506 binding protein 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
Leishmania mexicana peptidylprolyl isomerase-like protein 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
Trypanosoma brucei gambiense peptidylprolyl isomerase-like 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
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 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
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative Get druggable targets OG5_126727 All targets in OG5_126727
Schistosoma mansoni immunophilin 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
Leishmania major fk506-binding protein 1-like protein 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
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 Get druggable targets OG5_126727 All targets in OG5_126727
Candida albicans hypothetical 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
Leishmania braziliensis peptidylprolyl isomerase-like protein 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
Leishmania major peptidylprolyl isomerase-like protein 0.0065 0.0863 0.0874
Chlamydia trachomatis glycogen phosphorylase 0.0224 0.4184 0.5
Giardia lamblia Thymidine kinase 0.049 0.9743 1
Echinococcus multilocularis glycogen phosphorylase 0.0224 0.4184 0.4035
Leishmania major thymidine kinase, putative 0.049 0.9743 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0065 0.0863 0.0629
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0124 0.2092 0.189
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0065 0.0863 0.2039
Echinococcus multilocularis cytidine deaminase 0.0053 0.0606 0.0365
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0124 0.2092 0.189
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0065 0.0863 0.0874
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0065 0.0863 0.0874
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0065 0.0863 0.0646
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0065 0.0863 0.0629
Schistosoma mansoni hypothetical protein 0.0167 0.2989 0.2809
Trichomonas vaginalis cytidine deaminase, putative 0.0053 0.0606 0.0375
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0065 0.0863 0.5
Schistosoma mansoni hypothetical protein 0.0082 0.1225 0.1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0065 0.0863 0.0629
Trypanosoma brucei thymidine kinase 0.049 0.9743 1
Loa Loa (eye worm) inositol-1 0.0036 0.025 0.057
Echinococcus multilocularis concentrative Na+ nucleoside cotransporter 0.0338 0.6574 0.6486
Schistosoma mansoni thymidine kinase 0.0502 1 1
Echinococcus multilocularis Glycosyl transferase, family 35 0.0224 0.4184 0.4035
Echinococcus granulosus geminin 0.0167 0.2989 0.2809
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.025 0.0244
Trypanosoma cruzi cytidine deaminase-like protein 0.0053 0.0606 0.061
Echinococcus granulosus thymidine kinase 0.0502 1 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0056 0.0676 0.0437
Echinococcus multilocularis thyroid hormone receptor alpha 0.0134 0.23 0.2103
Brugia malayi carbohydrate phosphorylase 0.0224 0.4184 1
Echinococcus multilocularis thymidine kinase 0.0502 1 1
Entamoeba histolytica cytidine deaminase, putative 0.0053 0.0606 0.0375
Trypanosoma brucei PAB1-binding protein , putative 0.0024 0.0012 0.0012
Echinococcus multilocularis geminin 0.0167 0.2989 0.2809
Giardia lamblia Glycogen phosphorylase 0.0224 0.4184 0.3916
Schistosoma mansoni glycogen phosphorylase 0.0224 0.4184 0.4035
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0065 0.0863 0.0646
Trypanosoma cruzi thymidine kinase, putative 0.049 0.9743 1
Leishmania major cytidine deaminase-like protein 0.0053 0.0606 0.061
Schistosoma mansoni thyroid hormone receptor 0.0134 0.23 0.2103
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.025 0.0256
Trichomonas vaginalis immunophilin, putative 0.0065 0.0863 0.0646
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0065 0.0863 0.2039
Entamoeba histolytica glycogen phosphorylase, putative 0.0097 0.1526 0.1344
Leishmania major fk506-binding protein 1-like protein 0.0065 0.0863 0.0874
Schistosoma mansoni thyroid hormone receptor 0.0134 0.23 0.2103
Brugia malayi cytidine deaminase, identical 0.0053 0.0606 0.1423
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0036 0.025 0.4005
Echinococcus granulosus glycogen phosphorylase 0.0224 0.4184 0.4035
Trichomonas vaginalis fk506-binding protein, putative 0.0065 0.0863 0.0646
Trypanosoma brucei cytidine deaminase 0.0053 0.0606 0.0622
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0065 0.0863 0.0886
Echinococcus multilocularis sodium:nucleoside cotransporter 2 0.0221 0.4114 0.3963
Echinococcus multilocularis thymidine kinase 0.0502 1 1
Trichomonas vaginalis glycogen phosphorylase, putative 0.0224 0.4184 0.4144
Echinococcus granulosus solute carrier family 28 0.0338 0.6574 0.6486
Schistosoma mansoni glycogen phosphorylase 0.0097 0.1526 0.1309
Echinococcus granulosus Glycosyl transferase family 35 0.0224 0.4184 0.4035
Schistosoma mansoni immunophilin 0.0065 0.0863 0.0629
Trichomonas vaginalis thymidine kinase, putative 0.049 0.9743 1
Trichomonas vaginalis cytidine deaminase, putative 0.0053 0.0606 0.0375
Onchocerca volvulus Glycogen phosphorylase homolog 0.0224 0.4184 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0065 0.0863 0.0646
Mycobacterium leprae PROBABLE CYTIDINE DEAMINASE CDD (CYTIDINE AMINOHYDROLASE) (CYTIDINE NUCLEOSIDE DEAMINASE) 0.0053 0.0606 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.025 0.0244
Entamoeba histolytica glycogen phosphorylase, putative 0.0097 0.1526 0.1344
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0065 0.0863 0.0874
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0065 0.0863 0.0874
Schistosoma mansoni hypothetical protein 0.0124 0.2092 0.189
Trypanosoma cruzi thymidine kinase, putative 0.049 0.9743 1
Toxoplasma gondii cytidine and deoxycytidylate deaminase zinc-binding region domain-containing protein 0.0053 0.0606 1
Schistosoma mansoni glycogen phosphorylase 0.0224 0.4184 0.4035
Echinococcus granulosus glycogen phosphorylase 0.0224 0.4184 0.4035
Echinococcus granulosus concentrative Na nucleoside cotransporter 0.0338 0.6574 0.6486
Echinococcus granulosus Thymidine kinase 2 mitochondrial 0.0502 1 1
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0065 0.0863 1
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.025 0.0244
Mycobacterium ulcerans cytidine deaminase 0.0053 0.0606 0.279
Trichomonas vaginalis glycogen phosphorylase, putative 0.0224 0.4184 0.4144
Echinococcus multilocularis transfer RNA-Ile 0.0502 1 1
Giardia lamblia Deoxynucleoside kinase 0.0371 0.7248 0.727
Mycobacterium tuberculosis Probable cytidine deaminase Cdd (cytidine aminohydrolase) (cytidine nucleoside deaminase) 0.0053 0.0606 0.3207
Echinococcus multilocularis glycogen phosphorylase 0.0224 0.4184 0.4035
Echinococcus granulosus cytidine deaminase 0.0053 0.0606 0.0365
Entamoeba histolytica thymidine kinase, putative 0.049 0.9743 1
Trypanosoma cruzi cytidine deaminase-like protein, putative 0.0053 0.0606 0.061
Echinococcus multilocularis fk506 binding protein 0.0065 0.0863 0.0629
Mycobacterium ulcerans glycogen phosphorylase GlgP 0.0097 0.1526 1
Loa Loa (eye worm) FKBP5 protein 0.0065 0.0863 0.2039
Loa Loa (eye worm) hypothetical protein 0.0056 0.0676 0.159
Trypanosoma brucei RNA helicase, putative 0.0082 0.1225 0.1258
Entamoeba histolytica glycogen phosphorylase, putative 0.0224 0.4184 0.4144
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0065 0.0863 0.0281
Schistosoma mansoni hypothetical protein 0.0167 0.2989 0.2809
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0065 0.0863 0.0886
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0065 0.0863 0.4805
Entamoeba histolytica glycogenphosphorylase, putative 0.0097 0.1526 0.1344
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0065 0.0863 1
Loa Loa (eye worm) glycogen phosphorylase 0.0224 0.4184 1
Trichomonas vaginalis thymidine kinase, putative 0.049 0.9743 1
Echinococcus granulosus Na+ dependent nucleoside transporter 0.0338 0.6574 0.6486
Mycobacterium tuberculosis Probable glycogen phosphorylase GlgP 0.0097 0.1526 1
Schistosoma mansoni hypothetical protein 0.0051 0.0566 0.0324
Trichomonas vaginalis thymidine kinase, putative 0.049 0.9743 1
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0036 0.025 0.5
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0065 0.0863 0.0281
Echinococcus multilocularis solute carrier family 28 0.0338 0.6574 0.6486
Brugia malayi Inositol-1 0.0036 0.025 0.057
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0056 0.0676 0.0437
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0065 0.0863 0.0646
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0065 0.0863 0.0629
Schistosoma mansoni immunophilin 0.0065 0.0863 0.0629
Entamoeba histolytica glycogen phosphorylase, putative 0.0224 0.4184 0.4144
Schistosoma mansoni immunophilin 0.0056 0.0676 0.0437
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0065 0.0863 0.2039

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 110 nM Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12 ChEMBL. 11992791
Ki (binding) = 110 nM Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12 ChEMBL. 11992791
Recovery (functional) = 37 % Recovery of TH-immunostaining in MTTP-treated mice by post-MPTP treatment at a peroral dose of 10 mg/kg ChEMBL. 11992791
Recovery (functional) = 37 % Recovery of TH-immunostaining in MTTP-treated mice by post-MPTP treatment at a peroral dose of 10 mg/kg ChEMBL. 11992791

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.