Detailed information for compound 940519

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 462.884 | Formula: C21H23ClN4O6
  • H donors: 1 H acceptors: 5 LogP: 2.34 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCO/C(=C/1\C(=NC(=C(C1c1cccc(c1)[N+](=O)[O-])C(=O)OC)Cn1cncc1)C)/O.Cl
  • InChi: 1S/C21H22N4O6.ClH/c1-4-31-21(27)17-13(2)23-16(11-24-9-8-22-12-24)19(20(26)30-3)18(17)14-6-5-7-15(10-14)25(28)29;/h5-10,12,18,27H,4,11H2,1-3H3;1H/b21-17+;
  • InChiKey: HJRUVIXVMHLWIA-DIRYEVLESA-N  

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 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
Brugia malayi acyl-CoA desaturase 0.1025 0.7875 1
Mycobacterium ulcerans electron transfer protein FdxB 0.0271 0.1957 1
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0271 0.1957 0.1957
Toxoplasma gondii sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein 0.0271 0.1957 0.5
Trypanosoma brucei delta-4 fatty acid desaturase 0.0271 0.1957 0.1957
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0271 0.1957 0.1957
Mycobacterium ulcerans transmembrane alkane 1-monooxygenase AlkB 0.0271 0.1957 1
Echinococcus multilocularis Fatty acid desaturase, type 1 0.0271 0.1957 0.5
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0271 0.1957 1
Leishmania major delta-4 fatty acid desaturase 0.0271 0.1957 0.1957
Trypanosoma brucei cytochrome b5-dependent oleate desaturase 0.0271 0.1957 0.1957
Leishmania major fatty acid desaturase, putative 0.0271 0.1957 0.1957
Trypanosoma cruzi cytochrome b5-dependent oleate desaturase 0.0271 0.1957 0.1957
Leishmania major fatty acid desaturase, putative 0.0271 0.1957 0.1957
Loa Loa (eye worm) hypothetical protein 0.0271 0.1957 0.2485
Trypanosoma cruzi sphingolipid delta 4 desaturase, putative 0.0271 0.1957 0.1957
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0271 0.1957 0.5
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0271 0.1957 0.1957
Loa Loa (eye worm) acyl-CoA desaturase 0.1025 0.7875 1
Loa Loa (eye worm) FAT-3 protein 0.0271 0.1957 0.2485
Schistosoma mansoni fatty acid desaturase 0.0271 0.1957 0.5
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0271 0.1957 0.1957
Onchocerca volvulus 0.1295 1 1
Brugia malayi Delta5 fatty acid desaturase 0.0271 0.1957 0.2485
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0271 0.1957 0.5
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0271 0.1957 0.1957
Brugia malayi Fatty acid desaturase family protein 0.0271 0.1957 0.2485
Brugia malayi Fatty acid desaturase family protein 0.0271 0.1957 0.2485
Mycobacterium ulcerans hypothetical protein 0.0271 0.1957 1
Plasmodium falciparum stearoyl-CoA desaturase 0.1025 0.7875 0.5
Leishmania major delta-12 fatty acid desaturase 0.0271 0.1957 0.1957
Leishmania major fatty-acid desaturase, putative 0.1295 1 1
Mycobacterium tuberculosis Probable conserved membrane protein 0.0271 0.1957 0.5
Loa Loa (eye worm) fatty acid desaturase 0.0271 0.1957 0.2485
Leishmania major delta-5 fatty acid desaturase 0.0271 0.1957 0.1957
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3_2 0.0271 0.1957 1
Trypanosoma brucei sphingolipid delta 4 desaturase, putative 0.0271 0.1957 0.1957
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0271 0.1957 1
Mycobacterium ulcerans hypothetical protein 0.0271 0.1957 1
Trypanosoma cruzi fatty acid desaturase, putative 0.0271 0.1957 0.1957
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0271 0.1957 0.1957
Leishmania major delta-6 fatty acid desaturase 0.0271 0.1957 0.1957
Onchocerca volvulus 0.1295 1 1
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.1025 0.7875 0.5
Trypanosoma brucei fatty acid desaturase, putative 0.1295 1 1
Trypanosoma cruzi fatty acid desaturase, putative 0.1295 1 1
Mycobacterium tuberculosis Probable transmembrane alkane 1-monooxygenase AlkB (alkane 1-hydroxylase) (lauric acid omega-hydroxylase) (omega-hydroxylase) (f 0.0271 0.1957 0.5
Trypanosoma cruzi fatty acid desaturase, putative 0.1025 0.7875 0.7875
Echinococcus granulosus Sphingolipid delta4 desaturase DES1 0.0271 0.1957 0.5
Trypanosoma cruzi fatty acid desaturase, putative 0.1025 0.7875 0.7875
Loa Loa (eye worm) fatty acid desaturase 0.0271 0.1957 0.2485
Trypanosoma cruzi fatty acid desaturase, putative 0.0271 0.1957 0.1957
Trypanosoma brucei delta-6 fatty acid desaturase, putative 0.0271 0.1957 0.1957
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0271 0.1957 0.5
Echinococcus granulosus Fatty acid desaturase type 1 0.0271 0.1957 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.2 uM Inhibition of Thromboxane A2 synthase after oral administration of 0.03 mmol/kg ChEMBL. 2299629

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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