Detailed information for compound 1596940

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 569.775 | Formula: C33H51N3O5
  • H donors: 2 H acceptors: 4 LogP: 4.37 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(N)(C)C.CCCCCC(=O)N1Cc2cc(OCCc3nc(oc3C)/C=C/CCC(C)C)ccc2C[C@H]1C(=O)O
  • InChi: 1S/C29H40N2O5.C4H11N/c1-5-6-7-12-28(32)31-19-23-17-24(14-13-22(23)18-26(31)29(33)34)35-16-15-25-21(4)36-27(30-25)11-9-8-10-20(2)3;1-4(2,3)5/h9,11,13-14,17,20,26H,5-8,10,12,15-16,18-19H2,1-4H3,(H,33,34);5H2,1-3H3/b11-9+;/t26-;/m0./s1
  • InChiKey: PRMPLPUTGBCNSL-ZOPWRRQWSA-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 protein tyrosine phosphatase, non-receptor type 1 Starlite/ChEMBL References
Homo sapiens peroxisome proliferator-activated receptor gamma Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) protein-tyrosine phosphatase Get druggable targets OG5_133865 All targets in OG5_133865
Schistosoma japonicum expressed protein Get druggable targets OG5_133865 All targets in OG5_133865
Echinococcus granulosus tyrosine protein phosphatase non receptor type Get druggable targets OG5_133865 All targets in OG5_133865
Schistosoma japonicum ko:K05696 protein tyrosine phosphatase, non-receptor type 1, putative Get druggable targets OG5_133865 All targets in OG5_133865
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 Get druggable targets OG5_133865 All targets in OG5_133865
Echinococcus multilocularis tyrosine protein phosphatase non receptor type Get druggable targets OG5_133865 All targets in OG5_133865
Brugia malayi Protein-tyrosine phosphatase containing protein Get druggable targets OG5_133865 All targets in OG5_133865
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus ecdysone induced protein 78C peroxisome proliferator-activated receptor gamma 477 aa 447 aa 28.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.067 1 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.067 1 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.067 1 1
Onchocerca volvulus 0.0011 0 0.5
Trichomonas vaginalis isocitrate dehydrogenase, putative 0.0081 0.1072 1
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0423 0.6255 0.6255
Brugia malayi Probable isocitrate dehydrogenase 0.0081 0.1072 0.1072
Onchocerca volvulus 0.0011 0 0.5
Onchocerca volvulus 4.1 G protein, putative homolog 0.0011 0 0.5
Onchocerca volvulus 0.0011 0 0.5
Onchocerca volvulus 0.0011 0 0.5
Leishmania major isocitrate dehydrogenase, putative 0.0081 0.1072 0.1072
Onchocerca volvulus 0.0011 0 0.5
Echinococcus multilocularis isocitrate dehydrogenase 0.067 1 1
Brugia malayi Isocitrate dehydrogenase subunit gamma, mitochondrial precursor 0.0081 0.1072 0.1072
Onchocerca volvulus 0.0011 0 0.5
Loa Loa (eye worm) isocitrate dehydrogenase 0.067 1 1
Onchocerca volvulus 0.0011 0 0.5
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.067 1 1
Onchocerca volvulus 0.0011 0 0.5
Onchocerca volvulus 0.0011 0 0.5
Echinococcus multilocularis isocitrate dehydrogenase (NAD+) 0.0081 0.1072 0.1072
Onchocerca volvulus 0.0011 0 0.5
Schistosoma mansoni unc-13 (munc13) 0.0081 0.1072 0.1072
Toxoplasma gondii isocitrate dehydrogenase 0.067 1 0.5
Onchocerca volvulus 0.0011 0 0.5
Onchocerca volvulus 0.0011 0 0.5
Onchocerca volvulus 0.0011 0 0.5
Onchocerca volvulus 0.0011 0 0.5
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0423 0.6255 0.6255
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.067 1 1
Onchocerca volvulus 0.0011 0 0.5
Brugia malayi Probable isocitrate dehydrogenase 0.0081 0.1072 0.1072
Onchocerca volvulus 0.0011 0 0.5
Trypanosoma brucei isocitrate dehydrogenase, putative 0.067 1 1
Loa Loa (eye worm) isocitrate dehydrogenase gamma subunit 0.0081 0.1072 0.1072
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.067 1 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.067 1 0.5
Giardia lamblia Protein tyrosine phosphatase 0.0011 0 0.5
Brugia malayi Isocitrate dehydrogenase 0.067 1 1
Onchocerca volvulus 0.0011 0 0.5
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.067 1 1
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.067 1 1
Echinococcus granulosus isocitrate dehydrogenase NAD 0.0081 0.1072 0.1072
Brugia malayi isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial 0.0081 0.1072 0.1072
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0423 0.6255 0.6255
Onchocerca volvulus 0.0011 0 0.5
Entamoeba histolytica tartrate dehydrogenase, putative 0.0081 0.1072 1
Mycobacterium leprae PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH) 0.0081 0.1072 0.5
Onchocerca volvulus 0.0011 0 0.5
Onchocerca volvulus 0.0011 0 0.5
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.067 1 1
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.067 1 1
Echinococcus granulosus isocitrate dehydrogenase NAD subunit 0.0081 0.1072 0.1072
Loa Loa (eye worm) hypothetical protein 0.0081 0.1072 0.1072
Brugia malayi isocitrate dehydrogenase [NAD] subunit beta, mitochondrial 0.0081 0.1072 0.1072
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.067 1 1
Schistosoma mansoni Isocitrate dehydrogenase [NAD] subunit gamma mitochondrial 0.0081 0.1072 0.1072
Schistosoma mansoni isocitrate dehydrogenase 0.0081 0.1072 0.1072
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.067 1 0.5
Onchocerca volvulus 0.0011 0 0.5
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0423 0.6255 0.6255
Echinococcus multilocularis isocitrate dehydrogenase (NAD) subunit 0.0081 0.1072 0.1072
Mycobacterium ulcerans 3-isopropylmalate dehydrogenase 0.0081 0.1072 0.5
Onchocerca volvulus 0.0011 0 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.067 1 1
Onchocerca volvulus 0.0011 0 0.5
Wolbachia endosymbiont of Brugia malayi isocitrate dehydrogenase 0.0081 0.1072 0.5
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0423 0.6255 0.6255

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 30 % Hypoglycemic activity in diabetic KK-Ay mouse model assessed as decrease in glucose level at 10 mg/kg, po qd for 4 days relative to untreated control ChEMBL. 22197396
EC50 (binding) = 0.02 uM Transactivation of human full length PPARgamma expressed in COS1 cells co-transfected with RXRalpha after 24 hrs by luciferase reporter gene assay ChEMBL. 22197396
Emax (binding) < 50 % Transactivation of human full length PPARalpha expressed in COS1 cells co-transfected with RXRalpha after 24 hrs by luciferase reporter gene assay relative to WY14643 ChEMBL. 22197396
Emax (binding) = 94 % Transactivation of human full length PPARgamma expressed in COS1 cells co-transfected with RXRalpha after 24 hrs by luciferase reporter gene assay relative to farglitazar ChEMBL. 22197396
IC50 (binding) = 0.94 uM Inhibition of PTB1B using pNPP as substrate after 30 mins ChEMBL. 22197396

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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