Detailed information for compound 24417

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 401.468 | Formula: C19H25F2NO4S
  • H donors: 2 H acceptors: 4 LogP: 3.49 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CCC/C=C\C[C@@H]1[C@H](CC[C@H]1F)CNS(=O)(=O)c1ccc(cc1)F
  • InChi: 1S/C19H25F2NO4S/c20-15-8-10-16(11-9-15)27(25,26)22-13-14-7-12-18(21)17(14)5-3-1-2-4-6-19(23)24/h1,3,8-11,14,17-18,22H,2,4-7,12-13H2,(H,23,24)/b3-1-/t14-,17-,18-/m1/s1
  • InChiKey: TXVHIPLHALDMNA-XZFNAPLISA-N  


Substructure search Similarity search

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 A2 receptor Starlite/ChEMBL No 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni acetyl-CoA carboxylase 0.0182 0.1736 0.1478
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0831 1 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0069 0.0302 0.0302
Echinococcus granulosus acetyl coenzyme A carboxylase 1 0.0182 0.1736 0.1478
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0831 1 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0831 1 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0831 1 1
Loa Loa (eye worm) thymidylate synthase 0.0831 1 1
Onchocerca volvulus 0.0831 1 0.5
Trypanosoma brucei acetyl-CoA carboxylase 0.0182 0.1736 0.1736
Echinococcus granulosus thymidylate synthase 0.0831 1 1
Chlamydia trachomatis biotin carboxylase 0.0063 0.0221 0.5
Leishmania major acetyl-CoA carboxylase, putative 0.0182 0.1736 0.1478
Trichomonas vaginalis conserved hypothetical protein 0.0396 0.4453 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0396 0.4453 0.428
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0831 1 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0831 1 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0831 1 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0831 1 1
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0182 0.1736 0.1478
Brugia malayi hypothetical protein 0.0396 0.4453 0.3353
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0069 0.0302 0.5
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0182 0.1736 0.1478
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0182 0.1736 0.1478
Mycobacterium ulcerans thymidylate synthase 0.0831 1 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0069 0.0302 0.0302
Trypanosoma cruzi acetyl-CoA carboxylase 0.0113 0.0854 0.0569
Echinococcus multilocularis thymidylate synthase 0.0831 1 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0831 1 1
Mycobacterium tuberculosis Hypothetical protein 0.0396 0.4453 0.428

Activities

Activity type Activity value Assay description Source Reference
CF (binding) = 50 Thromboxane A2 receptor binding affinity of the compound was evaluated, which is expressed as competition factor (CF = (IC50-test) / (IC50-standard) ChEMBL. No reference
CF (binding) = 50 Thromboxane A2 receptor binding affinity of the compound was evaluated, which is expressed as competition factor (CF = (IC50-test) / (IC50-standard) ChEMBL. No reference
IC50 (functional) = 2 uM Compound was evaluated for the inhibition of platelet aggregation, assessed turbidometrically in citrated human platelet rich plasma (PRP) ChEMBL. No reference
IC50 (functional) = 2 uM Compound was evaluated for the inhibition of platelet aggregation, assessed turbidometrically in citrated human platelet rich plasma (PRP) ChEMBL. No reference

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

No literature references available for this target.

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