Detailed information for compound 210888

Basic information

Technical information
  • TDR Targets ID: 210888
  • Name: 2-[3-(cyclohexylmethyl)-2-ethyl-1-oxamoylindo lizin-8-yl]oxyacetic acid
  • MW: 386.442 | Formula: C21H26N2O5
  • H donors: 2 H acceptors: 4 LogP: 4.65 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1c(CC2CCCCC2)n2c(c1C(=O)C(=O)N)c(ccc2)OCC(=O)O
  • InChi: 1S/C21H26N2O5/c1-2-14-15(11-13-7-4-3-5-8-13)23-10-6-9-16(28-12-17(24)25)19(23)18(14)20(26)21(22)27/h6,9-10,13H,2-5,7-8,11-12H2,1H3,(H2,22,27)(H,24,25)
  • InChiKey: WBGUMLHILZIOQS-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-[3-(cyclohexylmethyl)-2-ethyl-1-oxamoyl-indolizin-8-yl]oxyacetic acid
  • 2-[[3-(cyclohexylmethyl)-2-ethyl-1-oxamoyl-8-indolizinyl]oxy]acetic acid
  • 2-[3-(cyclohexylmethyl)-2-ethyl-1-oxamoyl-indolizin-8-yl]oxyethanoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens phospholipase A2, group IB (pancreas) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Phospholipase A2 homolog Get druggable targets OG5_134661 All targets in OG5_134661
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_134661 All targets in OG5_134661

By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi latrophilin 2 splice variant baaae 0.0194 0.0671 0.0645
Schistosoma mansoni hypothetical protein 0.0194 0.0671 0.6837
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0464 0.3287 0.4048
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0225 0.0968 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0317 0.1856 0.5
Echinococcus granulosus thymidylate synthase 0.0225 0.0968 0.1192
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0317 0.1856 0.5
Echinococcus granulosus adam 17 protease 0.0219 0.091 0.1121
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0284 0.1541 0.1518
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0317 0.1856 0.5
Echinococcus multilocularis thymidylate synthase 0.0225 0.0968 0.1192
Onchocerca volvulus 0.0181 0.0544 0.1334
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0225 0.0968 1
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0464 0.3287 0.4048
Loa Loa (eye worm) hypothetical protein 0.1158 1 1
Loa Loa (eye worm) hypothetical protein 0.0528 0.3901 0.3884
Schistosoma mansoni hypothetical protein 0.0181 0.0544 0.5492
Brugia malayi Matrixin family protein 0.0309 0.1781 0.1758
Brugia malayi thymidylate synthase 0.0225 0.0968 0.0944
Loa Loa (eye worm) hypothetical protein 0.0156 0.0297 0.027
Loa Loa (eye worm) hypothetical protein 0.0418 0.284 0.2821
Echinococcus multilocularis adam 17 protease 0.0199 0.0718 0.0884
Onchocerca volvulus Matrix metalloproteinase homolog 0.0283 0.1533 0.3888
Onchocerca volvulus Matrilysin homolog 0.0283 0.1533 0.3888
Onchocerca volvulus 0.0225 0.0968 0.2429
Brugia malayi Calcitonin receptor-like protein seb-1 0.0284 0.1541 0.1518
Loa Loa (eye worm) hypothetical protein 0.0194 0.0671 0.0645
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0317 0.1856 0.5
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0156 0.0297 0.027
Loa Loa (eye worm) matrixin family protein 0.0309 0.1781 0.1758
Schistosoma mansoni ADAM17 peptidase (M12 family) 0.0199 0.0718 0.7339
Brugia malayi Hemopexin family protein 0.0181 0.0544 0.0518
Onchocerca volvulus Phospholipase A2 homolog 0.0528 0.3901 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0964 0.812 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0317 0.1856 0.5
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0317 0.1856 0.5
Loa Loa (eye worm) matrixin family protein 0.0283 0.1533 0.151
Loa Loa (eye worm) thymidylate synthase 0.0225 0.0968 0.0944
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0225 0.0968 1
Mycobacterium ulcerans thymidylate synthase 0.0225 0.0968 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0964 0.812 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.021 uM Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay. ChEMBL. 8809154
IC50 (binding) = 0.021 uM Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay. ChEMBL. 8809154
IC50 (binding) = 0.03 uM Inhibitory activity against recombinant human secretory phospholipase A2 (s-PLA2) by phosphatidylcholine/deoxycholate assay (PC/DOC). ChEMBL. 8809154
IC50 (binding) = 0.03 uM Inhibitory activity against recombinant human secretory phospholipase A2 (s-PLA2) by phosphatidylcholine/deoxycholate assay (PC/DOC). ChEMBL. 8809154

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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