Detailed information for compound 74849

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 303.396 | Formula: C18H25NO3
  • H donors: 1 H acceptors: 3 LogP: 3.25 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CCCCCC[C@@H]1C2CCC(C1c1cccnc1)O2
  • InChi: 1S/C18H25NO3/c20-17(21)8-4-2-1-3-7-14-15-9-10-16(22-15)18(14)13-6-5-11-19-12-13/h5-6,11-12,14-16,18H,1-4,7-10H2,(H,20,21)/t14-,15?,16?,18?/m1/s1
  • InChiKey: ABLWTJQIUDQCME-XOGYLQAWSA-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 thromboxane A synthase 1 (platelet) 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
Trypanosoma brucei cytochrome P450, putative thromboxane A synthase 1 (platelet) 534 aa 498 aa 21.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni DNA-directed rna polymerase II subunit 0.0015 0.0009 0.0421
Giardia lamblia DNA-directed RNA polymerase RPB2 0.0015 0.0009 0.0421
Trypanosoma brucei DNA-directed RNA polymerase II subunit 2, putative 0.0015 0.0009 0.0421
Mycobacterium ulcerans N-acetyl-1-D-myo-inosityl-2-amino-2-deoxy-alpha-D-glucopyranoside deacetylase MshB 0.3286 0.6039 0.5966
Schistosoma mansoni N-acetylglucosaminyl-phosphatidylinositol de-n-acetylase 0.0108 0.0182 1
Schistosoma mansoni DNA-directed RNA polymerase III subunit 0.0015 0.0009 0.0421
Entamoeba histolytica glucosamine-6-phosphate isomerase, putative 0.0108 0.0182 1
Toxoplasma gondii DNA-directed RNA polymerase III RPC2 0.0015 0.0009 0.0421
Mycobacterium leprae N-Acetyl-1-D-myo-Inosityl-2-Amino-2-Deoxy-alpha-D-Glucopyranoside Deacetylase MshB (GlcNAc-Ins deacetylase) 0.3286 0.6039 0.5966
Trypanosoma brucei DNA-directed RNA polymerase III, putative 0.0015 0.0009 0.0421
Loa Loa (eye worm) RNA polymerase III 128kD subunit-PA 0.0015 0.0009 0.027
Toxoplasma gondii N-acetylglucosaminylphosphatidylinositol deacetylase 0.0108 0.0182 1
Mycobacterium leprae DNA-DIRECTED RNA POLYMERASE (BETA CHAIN) RPOB (TRANSCRIPTASE BETA CHAIN) (RNA POLYMERASE BETA SUBUNIT) 0.0284 0.0505 0.0329
Mycobacterium tuberculosis N-acetyl-1-D-myo-inosityl-2-amino-2-deoxy-alpha-D-glucopyranoside deacetylase MshB (GlcNAc-Ins deacetylase) 0.3286 0.6039 0.5995
Plasmodium vivax DNA-directed RNA polymerase III subunit, putative 0.0015 0.0009 0.0421
Plasmodium falciparum DNA-directed RNA polymerase II subunit RPB2, putative 0.0015 0.0009 0.0421
Mycobacterium leprae Probable integral membrane indolylacetylinositol arabinosyltransferase EmbC (arabinosylindolylacetylinositol synthase) 0.5434 1 1
Loa Loa (eye worm) phosphatidylinositol glycan anchor biosynthesis protein 0.0108 0.0182 1
Plasmodium falciparum N-acetylglucosaminylphosphatidylinositol deacetylase, putative 0.0108 0.0182 1
Mycobacterium tuberculosis Integral membrane indolylacetylinositol arabinosyltransferase EmbB (arabinosylindolylacetylinositol synthase) 0.5434 1 1
Mycobacterium ulcerans integral membrane indolylacetylinositol arabinosyltransferase EmbC 0.5434 1 1
Plasmodium vivax N-acetylglucosaminylphosphatidylinositol deacetylase, putative 0.0108 0.0182 1
Mycobacterium ulcerans integral membrane indolylacetylinositol arabinosyltransferase EmbA 0.5434 1 1
Mycobacterium leprae Probable integral membrane indolylacetylinositol arabinosyltransferase EmbB (arabinosylindolylacetylinositol synthase) 0.5434 1 1
Giardia lamblia Glucosamine-6-phosphate isomerase, putative 0.0108 0.0182 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0108 0.0182 0.0073
Treponema pallidum DNA-directed RNA polymerase subunit beta 0.0284 0.0505 0.5
Leishmania major N-acetyl-D-acetylglucosaminylphosphatidylinositol deacetylase 0.0108 0.0182 1
Brugia malayi Uncharacterized LmbE-like protein, COG2120 containing protein 0.0108 0.0182 1
Mycobacterium tuberculosis Integral membrane indolylacetylinositol arabinosyltransferase EmbA (arabinosylindolylacetylinositol synthase) 0.5434 1 1
Giardia lamblia DNA-directed RNA polymerase subunit B 0.0015 0.0009 0.0421
Trypanosoma cruzi N-Acetyl-D-glucosaminylphosphatidylinositol de-N-acetylase, putative 0.0108 0.0182 1
Mycobacterium ulcerans integral membrane indolylacetylinositol arabinosyltransferase EmbB 0.5434 1 1
Plasmodium falciparum DNA-directed RNA polymerase III subunit RPC2, putative 0.0015 0.0009 0.0421
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0108 0.0182 1
Plasmodium vivax DNA-directed RNA polymerase II subunit RPB2, putative 0.0015 0.0009 0.0421
Loa Loa (eye worm) DNA-directed RNA polymerase II second largest subunit 0.0015 0.0009 0.027
Trypanosoma cruzi RNA polymerase I second largest subunit, putative 0.001 0.0002 0.0084
Echinococcus multilocularis N acetylglucosaminyl phosphatidylinositol 0.0108 0.0182 1
Chlamydia trachomatis DNA-directed RNA polymerase subunit beta 0.0284 0.0505 0.5
Trypanosoma cruzi DNA-directed RNA polymerase III, putative 0.0015 0.0009 0.0502
Wolbachia endosymbiont of Brugia malayi DNA-directed RNA polymerase subunit beta/beta' 0.0284 0.0505 0.5
Trypanosoma brucei N-acetyl-D-glucosaminylphosphatidylinositol de-N-acetylase 0.0108 0.0182 1
Echinococcus granulosus N acetylglucosaminyl phosphatidylinositol 0.0108 0.0182 1
Plasmodium falciparum DNA-directed RNA polymerase subunit beta, putative 0.0077 0.0124 0.6798
Mycobacterium ulcerans DNA-directed RNA polymerase subunit beta 0.0284 0.0505 0.0329
Schistosoma mansoni DNA-directed RNA polymerase III subunit 0.0015 0.0009 0.0421
Mycobacterium tuberculosis Integral membrane indolylacetylinositol arabinosyltransferase EmbC (arabinosylindolylacetylinositol synthase) 0.5434 1 1
Leishmania major DNA-directed RNA polymerase polypeptide, putative 0.0015 0.0009 0.0421
Entamoeba histolytica N-acetylglucosaminyl-phosphatidylinositol de-N-acetylase, putative 0.0108 0.0182 1
Toxoplasma gondii DNA-directed RNA polymerase II RPB2 0.0015 0.0009 0.0421
Trypanosoma cruzi N-Acetyl-D-glucosaminylphosphatidylinositol de-N-acetylase, putative 0.0108 0.0182 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 2 uM In vitro inhibition of thromboxane synthase using [14C]-arachidonic acid ChEMBL. 1829485
IC50 (binding) > 2 uM In vitro inhibition of thromboxane synthase using [14C]-arachidonic acid ChEMBL. 1829485
IC50 (functional) > 10 uM Compound was evaluated in vitro for inhibition of U 46619 induced aggregation of washed human platelets ChEMBL. 1829485
IC50 (functional) > 10 uM Compound was evaluated in vitro for inhibition of U 46619 induced aggregation of washed human platelets ChEMBL. 1829485

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 1829485

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.