Detailed information for compound 207973

Basic information

Technical information
  • TDR Targets ID: 207973
  • Name: 5-[(E)-[1-cyclohexyl-3-(4-fluorophenyl)-2-imi dazol-1-ylpropylidene]amino]oxypentanoic acid
  • MW: 415.501 | Formula: C23H30FN3O3
  • H donors: 1 H acceptors: 3 LogP: 4.83 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CCCCO/N=C(/C(n1cncc1)Cc1ccc(cc1)F)\C1CCCCC1
  • InChi: 1S/C23H30FN3O3/c24-20-11-9-18(10-12-20)16-21(27-14-13-25-17-27)23(19-6-2-1-3-7-19)26-30-15-5-4-8-22(28)29/h9-14,17,19,21H,1-8,15-16H2,(H,28,29)/b26-23+
  • InChiKey: JMHKAHMSSOZNET-WNAAXNPUSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-[(E)-[1-cyclohexyl-3-(4-fluorophenyl)-2-imidazol-1-yl-propylidene]amino]oxypentanoic acid
  • 5-[(E)-[1-cyclohexyl-3-(4-fluorophenyl)-2-(1-imidazolyl)propylidene]amino]oxypentanoic acid
  • 5-[(E)-[1-cyclohexyl-3-(4-fluorophenyl)-2-imidazol-1-yl-propylidene]amino]oxyvaleric acid
  • 5-(((1-cyclohexyl-2-(1H-imidazol-1-yl)-3-(4-fluorophenyl)propylidene)amino)oxy)pentanoic acid
  • 5-[[1-cyclohexyl-3-(4-fluorophenyl)-2-imidazol-1-ylpropylidene]amino]oxypentanoic acid
  • 5-[[1-cyclohexyl-3-(4-fluorophenyl)-2-imidazol-1-yl-propylidene]amino]oxypentanoic acid
  • 5-[[1-cyclohexyl-3-(4-fluorophenyl)-2-(1-imidazolyl)propylidene]amino]oxypentanoic acid
  • 5-[[1-cyclohexyl-3-(4-fluorophenyl)-2-imidazol-1-yl-propylidene]amino]oxyvaleric acid
  • 142223-44-7
  • Cifaop
  • Pentanoic acid, 5-(((1-cyclohexyl-3-(4-fluorophenyl)-2-(1H-imidazol-1-yl)propylidene)amino)oxy)-

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
Dictyostelium discoideum cytochrome P450 family protein Thromboxane-A synthase   533 aa 456 aa 22.4 %
Dictyostelium discoideum cytochrome P450 family protein Thromboxane-A synthase   533 aa 530 aa 22.6 %
Dictyostelium discoideum cytochrome P450 family protein Thromboxane-A synthase   533 aa 544 aa 19.9 %
Candida albicans cytochrome P450 56 Thromboxane-A synthase   533 aa 507 aa 22.9 %
Leishmania major cytochrome p450-like protein Thromboxane-A synthase   533 aa 468 aa 22.0 %
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 %
Leishmania donovani cytochrome p450-like protein Thromboxane-A synthase   533 aa 473 aa 22.2 %
Trypanosoma cruzi cytochrome P450, putative Thromboxane-A synthase   533 aa 450 aa 20.7 %
Trypanosoma brucei gambiense cytochrome P450, putative Thromboxane-A synthase   533 aa 450 aa 20.9 %
Trypanosoma congolense cytochrome P450, putative Thromboxane-A synthase   533 aa 453 aa 20.3 %
Trypanosoma cruzi cytochrome P450, putative Thromboxane-A synthase   533 aa 448 aa 20.5 %
Leishmania mexicana cytochrome p450-like protein Thromboxane-A synthase   533 aa 469 aa 22.0 %
Trypanosoma brucei cytochrome P450, putative Thromboxane-A synthase   533 aa 450 aa 20.9 %
Onchocerca volvulus Thromboxane-A synthase   533 aa 507 aa 21.7 %
Leishmania infantum cytochrome p450-like protein Thromboxane-A synthase   533 aa 473 aa 22.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0004 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome P450 123A3 Cyp123A3 0.0004 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0004 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0004 0.5 0.5
Schistosoma mansoni hypothetical protein 0.0004 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0004 0.5 0.5
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0004 0.5 0.5
Brugia malayi Cytochrome P450 family protein 0.0004 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0004 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0004 0.5 0.5
Schistosoma mansoni cytochrome P450 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome P450 140A5 Cyp140A5 0.0004 0.5 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome P450 125A7 Cyp125A7 0.0004 0.5 0.5
Echinococcus granulosus cytochrome P450 2K1 0.0004 0.5 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0004 0.5 0.5
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0004 0.5 0.5
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome P450 143A3 Cyp143A3 0.0004 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0004 0.5 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0004 0.5 0.5
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome P450 124A1, Cyp124A1 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome P450 136A2 Cyp136A2 0.0004 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0004 0.5 0.5
Brugia malayi Cytochrome P450 family protein 0.0004 0.5 0.5
Leishmania major cytochrome p450-like protein 0.0004 0.5 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome P450 150A6 Cyp150A6 0.0004 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0004 0.5 0.5
Loa Loa (eye worm) CYP4Cod1 0.0004 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome P450 142A3 Cyp142A3 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome P450 144A4 Cyp144A4 0.0004 0.5 0.5
Trypanosoma brucei cytochrome P450, putative 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome P450 143A4 Cyp143A4 0.0004 0.5 0.5
Echinococcus multilocularis 0.0004 0.5 0.5
Brugia malayi cytochrome P450 0.0004 0.5 0.5
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0004 0.5 0.5
Mycobacterium leprae putative cytochrome p450 0.0004 0.5 0.5
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome P450 191A3 Cyp191A3 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome p450 150 cyp150 0.0004 0.5 0.5
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0004 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0004 0.5 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0004 0.5 0.5
Loa Loa (eye worm) cytochrome P450 0.0004 0.5 0.5
Brugia malayi Cytochrome P450 family protein 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 0.0004 0.5 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome P450 189A7 Cyp189A7 0.0004 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0004 0.5 0.5
Toxoplasma gondii cytochrome p450 superfamily protein 0.0004 0.5 0.5
Leishmania major cytochrome p450-like protein 0.0004 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome P450 188A3 Cyp188A3 0.0004 0.5 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome P450 108B4 Cyp108B4 0.0004 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome P450 187A5 Cyp187A5 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome P450 105Q4 Cyp105Q4 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome P450 126A3 Cyp126A3 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome P450 187A4 Cyp187A4 0.0004 0.5 0.5
Leishmania major cytochrome p450-like protein 0.0004 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0004 0.5 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0004 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.02 uM In vitro thromboxane-A2 receptor binding affinity to displace by 50% [3H]-SQ 29548 binding from washed human platelets ChEMBL. 7932586
IC50 (binding) = 0.02 uM In vitro thromboxane-A2 receptor binding affinity to displace by 50% [3H]-SQ 29548 binding from washed human platelets ChEMBL. 7932586
IC50 (functional) = 0.3 uM Tested in vitro for the micromolar concentration required to inhibit U-46,619-induced platelet aggregation in human platelet rich plasma (PRP) ChEMBL. 7932586
IC50 (functional) = 0.3 uM Tested in vitro for the micromolar concentration required to inhibit U-46,619-induced platelet aggregation in human platelet rich plasma (PRP) ChEMBL. 7932586
IC50 (binding) = 0.37 uM In vitro inhibition of thromboxane-A2 synthase in rat whole blood during clotting at 37 degrees centigrade ChEMBL. 7932586
IC50 (binding) = 0.37 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

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 7932586

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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