Detailed information for compound 208800

Basic information

Technical information
  • TDR Targets ID: 208800
  • Name: 5-[(E)-[1-cyclohexyl-2-imidazol-1-yl-3-(4-met hoxyphenyl)propylidene]amino]oxypentanoic aci d
  • MW: 427.537 | Formula: C24H33N3O4
  • H donors: 1 H acceptors: 3 LogP: 4.7 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)CC(/C(=N/OCCCCC(=O)O)/C1CCCCC1)n1cncc1
  • InChi: 1S/C24H33N3O4/c1-30-21-12-10-19(11-13-21)17-22(27-15-14-25-18-27)24(20-7-3-2-4-8-20)26-31-16-6-5-9-23(28)29/h10-15,18,20,22H,2-9,16-17H2,1H3,(H,28,29)/b26-24+
  • InChiKey: OYELBKDRZUAMQY-SHHOIMCASA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-[(E)-[1-cyclohexyl-2-(1-imidazolyl)-3-(4-methoxyphenyl)propylidene]amino]oxypentanoic acid
  • 5-[(E)-[1-cyclohexyl-2-imidazol-1-yl-3-(4-methoxyphenyl)propylidene]amino]oxyvaleric acid
  • 5-[[1-cyclohexyl-2-imidazol-1-yl-3-(4-methoxyphenyl)propylidene]amino]oxypentanoic acid
  • 5-[[1-cyclohexyl-2-(1-imidazolyl)-3-(4-methoxyphenyl)propylidene]amino]oxypentanoic acid
  • 5-[[1-cyclohexyl-2-imidazol-1-yl-3-(4-methoxyphenyl)propylidene]amino]oxyvaleric acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thromboxane A2 receptor Starlite/ChEMBL References
Rattus norvegicus Thromboxane-A synthase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Thromboxane-A synthase   533 aa 507 aa 21.7 %
Trypanosoma congolense cytochrome P450, putative Thromboxane-A synthase   533 aa 453 aa 20.3 %
Dictyostelium discoideum cytochrome P450 family protein Thromboxane-A synthase   533 aa 544 aa 19.9 %
Leishmania major cytochrome p450-like protein Thromboxane-A synthase   533 aa 468 aa 22.0 %
Leishmania donovani cytochrome p450-like protein Thromboxane-A synthase   533 aa 473 aa 22.2 %
Leishmania mexicana cytochrome p450-like protein Thromboxane-A synthase   533 aa 469 aa 22.0 %
Dictyostelium discoideum cytochrome P450 family protein Thromboxane-A synthase   533 aa 530 aa 22.6 %
Trypanosoma brucei gambiense cytochrome P450, putative Thromboxane-A synthase   533 aa 450 aa 20.9 %
Leishmania infantum cytochrome p450-like protein Thromboxane-A synthase   533 aa 473 aa 22.2 %
Trypanosoma brucei cytochrome P450, putative Thromboxane-A synthase   533 aa 450 aa 20.9 %
Trypanosoma cruzi cytochrome P450, putative Thromboxane-A synthase   533 aa 448 aa 20.5 %
Loa Loa (eye worm) cytochrome P450 family protein Thromboxane-A synthase   533 aa 480 aa 20.8 %
Leishmania braziliensis cytochrome p450-like protein Thromboxane-A synthase   533 aa 477 aa 20.3 %
Candida albicans cytochrome P450 56 Thromboxane-A synthase   533 aa 507 aa 22.9 %
Trypanosoma cruzi cytochrome P450, putative Thromboxane-A synthase   533 aa 450 aa 20.7 %
Dictyostelium discoideum cytochrome P450 family protein Thromboxane-A synthase   533 aa 456 aa 22.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni beta-hexosaminidase B 0.0362 1 1
Trichomonas vaginalis beta-hexosaminidase, putative 0.0226 0.603 1
Trypanosoma cruzi cdc2-related kinase 1 0.0045 0.0748 0.106
Loa Loa (eye worm) glycosyl hydrolase family 20 0.0362 1 1
Trypanosoma cruzi cdc2-related kinase 3 0.0045 0.0748 0.106
Onchocerca volvulus Telomerase reverse transcriptase homolog 0.0319 0.8744 1
Trypanosoma cruzi Wee1-like protein kinase, putative 0.0057 0.1087 0.3542
Echinococcus granulosus beta hexosaminidase subunit beta 0.0362 1 1
Toxoplasma gondii RNA-directed DNA polymerase 0.0087 0.1967 1
Trypanosoma cruzi Wee1-like protein kinase, putative 0.0057 0.1087 0.3542
Echinococcus multilocularis beta hexosaminidase subunit alpha 0.0226 0.603 0.5709
Trypanosoma brucei cdc2-related kinase 3 0.0045 0.0748 0.106
Plasmodium falciparum telomerase reverse transcriptase 0.0087 0.1967 1
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0045 0.0748 0.106
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0045 0.0748 0.3802
Entamoeba histolytica beta-N-acetylhexosaminidase, beta subunit 0.0362 1 1
Mycobacterium tuberculosis Probable DNA polymerase I PolA 0.0057 0.1085 1
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0087 0.1967 1
Entamoeba histolytica beta-N-acetylhexosaminidase, putative 0.0362 1 1
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0057 0.1087 0.3542
Entamoeba histolytica beta-N-acetylhexosaminidase, putative 0.0362 1 1
Trypanosoma cruzi cdc2-related kinase 1 0.0045 0.0748 0.106
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0045 0.0748 0.003
Treponema pallidum DNA polymerase I (polA) 0.0057 0.1085 0.5
Trichomonas vaginalis beta-hexosaminidase, putative 0.0226 0.603 1
Echinococcus multilocularis beta hexosaminidase subunit beta 0.0362 1 1
Leishmania major telomerase reverse transcriptase, putative 0.0087 0.1967 1
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0045 0.0748 0.106
Brugia malayi Glycosyl hydrolase family 20, catalytic domain containing protein 0.0084 0.1876 0.1219
Loa Loa (eye worm) hypothetical protein 0.0084 0.1876 0.1245
Brugia malayi Glycosyl hydrolase family 20, catalytic domain containing protein 0.0084 0.1876 0.1219
Trichomonas vaginalis beta-hexosaminidase, putative 0.0084 0.1876 0.2136
Wolbachia endosymbiont of Brugia malayi DNA polymerase I 0.0057 0.1085 0.5
Leishmania major protein kinase, putative,serine/threonine protein kinase, putative 0.0057 0.1087 0.3542
Giardia lamblia Telomerase catalytic subunit 0.0087 0.1967 1
Chlamydia trachomatis DNA polymerase I 0.0057 0.1085 0.5
Mycobacterium ulcerans DNA polymerase I 0.0057 0.1085 1
Echinococcus granulosus beta hexosaminidase subunit alpha 0.0226 0.603 0.5709
Mycobacterium leprae PROBABLE DNA POLYMERASE I POLA 0.0057 0.1085 0.5
Plasmodium vivax protein kinase Crk2 0.0045 0.0748 0.106
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0087 0.1967 1
Trypanosoma brucei cdc2-related kinase 1 0.0045 0.0748 0.106
Trypanosoma cruzi Wee1-like protein kinase, putative 0.0057 0.1087 0.3542
Loa Loa (eye worm) hypothetical protein 0.0084 0.1876 0.1245
Trichomonas vaginalis beta-hexosaminidase B, putative 0.0226 0.603 1
Brugia malayi Telomerase reverse transcriptase 0.0232 0.6198 0.589
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0045 0.0748 0.003
Plasmodium vivax telomerase reverse transcriptase, putative 0.0087 0.1967 1
Trypanosoma brucei telomerase reverse transcriptase 0.0087 0.1967 1
Schistosoma mansoni beta-hexosaminidase B 0.0362 1 1
Trypanosoma cruzi cdc2-related kinase 3 0.0045 0.0748 0.106
Trichomonas vaginalis beta-hexosaminidase, putative 0.0226 0.603 1
Trypanosoma brucei wee1-like protein kinase 0.0057 0.1087 0.3542
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0045 0.0748 0.003
Plasmodium falciparum protein kinase 5 0.0045 0.0748 0.106
Entamoeba histolytica beta-N-acetylhexosaminidase, alpha subunit 0.0362 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.07 uM In vitro thromboxane-A2 receptor binding affinity to displace by 50% [3H]-SQ 29548 binding from washed human platelets ChEMBL. 7932586
IC50 (binding) = 0.07 uM In vitro thromboxane-A2 receptor binding affinity to displace by 50% [3H]-SQ 29548 binding from washed human platelets ChEMBL. 7932586
IC50 (binding) = 0.32 uM In vitro inhibition of thromboxane-A2 synthase in rat whole blood during clotting at 37 degrees centigrade ChEMBL. 7932586
IC50 (binding) = 0.32 uM In vitro inhibition of thromboxane-A2 synthase in rat whole blood during clotting at 37 degrees centigrade ChEMBL. 7932586

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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