Detailed information for compound 353874

Basic information

Technical information
  • TDR Targets ID: 353874
  • Name: 3-(3-fluorophenyl)-4-[2-[3-(5,6,7,8-tetrahydr o-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4 -yl]butanoic acid
  • MW: 439.546 | Formula: C24H26FN3O2S
  • H donors: 2 H acceptors: 4 LogP: 4.88 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CC(c1cccc(c1)F)Cc1csc(n1)CCCc1ccc2c(n1)NCCC2
  • InChi: 1S/C24H26FN3O2S/c25-19-6-1-4-17(12-19)18(14-23(29)30)13-21-15-31-22(27-21)8-2-7-20-10-9-16-5-3-11-26-24(16)28-20/h1,4,6,9-10,12,15,18H,2-3,5,7-8,11,13-14H2,(H,26,28)(H,29,30)
  • InChiKey: UVNKAYDKTALKMK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(3-fluorophenyl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]thiazol-4-yl]butanoic acid
  • 3-(3-fluorophenyl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-4-thiazolyl]butanoic acid
  • 3-(3-fluorophenyl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]thiazol-4-yl]butyric acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens integrin, beta 3 (platelet glycoprotein IIIa, antigen CD61) Starlite/ChEMBL References
Homo sapiens integrin, alpha 2b (platelet glycoprotein IIb of IIb/IIIa complex, antigen CD41) Starlite/ChEMBL References
Homo sapiens integrin, beta 6 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis integrin beta 2 Get druggable targets OG5_127959 All targets in OG5_127959
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129341 All targets in OG5_129341
Schistosoma japonicum ko:K06464 integrin beta 2, putative Get druggable targets OG5_127959 All targets in OG5_127959
Schistosoma japonicum IPR013513,Integrin alpha chain, C-terminal cytoplasmic region,domain-containing Get druggable targets OG5_129341 All targets in OG5_129341
Echinococcus granulosus integrin alpha 3 Get druggable targets OG5_129341 All targets in OG5_129341
Brugia malayi Integrin beta pat-3 precursor Get druggable targets OG5_127959 All targets in OG5_127959
Echinococcus granulosus integrin beta 2 Get druggable targets OG5_127959 All targets in OG5_127959
Schistosoma japonicum Integrin beta-PS precursor, putative Get druggable targets OG5_127959 All targets in OG5_127959
Schistosoma japonicum ko:K06476 integrin alpha 2B, putative Get druggable targets OG5_129341 All targets in OG5_129341
Schistosoma mansoni integrin alpha Get druggable targets OG5_129341 All targets in OG5_129341
Brugia malayi Integrin alpha pat-2 precursor Get druggable targets OG5_129341 All targets in OG5_129341
Loa Loa (eye worm) integrin beta-2 Get druggable targets OG5_127959 All targets in OG5_127959
Schistosoma japonicum Integrin beta-3 precursor, putative Get druggable targets OG5_127959 All targets in OG5_127959
Schistosoma mansoni integrin beta subunit Get druggable targets OG5_127959 All targets in OG5_127959
Loa Loa (eye worm) integrin alpha pat-2 Get druggable targets OG5_129341 All targets in OG5_129341
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129341 All targets in OG5_129341
Echinococcus multilocularis integrin alpha 3 Get druggable targets OG5_129341 All targets in OG5_129341
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
Echinococcus granulosus prenyl decaprenyl diphosphate synthase 0.0208 0.0969 0.0969
Schistosoma mansoni glutathione synthetase 0.0208 0.0969 0.0358
Chlamydia trachomatis geranylgeranyl pyrophosphate synthase 0.0208 0.0969 0.5
Schistosoma mansoni trans-prenyltransferase 0.0208 0.0969 0.0358
Giardia lamblia Farnesyl diphosphate synthase 0.0822 1 0.5
Echinococcus multilocularis farnesyl pyrophosphate synthase 0.0822 1 1
Echinococcus multilocularis geranylgeranyl pyrophosphate synthase 0.0208 0.0969 0.0969
Schistosoma mansoni farnesyl pyrophosphate synthase 0.0822 1 1
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0208 0.0969 0.5
Loa Loa (eye worm) integrin alpha pat-2 0.0285 0.2102 0.2062
Echinococcus multilocularis integrin beta 2 0.056 0.6152 0.6152
Entamoeba histolytica geranylgeranyl pyrophosphate synthase, putative 0.0208 0.0969 0.5
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.0822 1 1
Mycobacterium leprae PROBABLE POLYPRENYL-DIPHOSPHATE SYNTHASE GRCC1 (POLYPRENYL PYROPHOSPHATE SYNTHETASE) 0.0208 0.0969 0.5
Mycobacterium tuberculosis Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase) 0.0822 1 1
Echinococcus granulosus decaprenyl diphosphate synthase subunit 1 0.0208 0.0969 0.0969
Schistosoma mansoni integrin beta subunit 0.0445 0.4464 0.409
Entamoeba histolytica bifunctional short chain isoprenyl diphosphate synthase, putative 0.0208 0.0969 0.5
Brugia malayi geranylgeranyl pyrophosphate synthetase 0.0208 0.0969 0.0358
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0822 1 0.5
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.0822 1 1
Leishmania major farnesyl pyrophosphate synthase 0.0822 1 1
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.0822 1 1
Schistosoma mansoni geranylgeranyl pyrophosphate synthase 0.0208 0.0969 0.0358
Echinococcus granulosus geranylgeranyl pyrophosphate synthase 0.0208 0.0969 0.0969
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0208 0.0969 0.5
Echinococcus granulosus integrin beta 2 0.056 0.6152 0.6152
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative 0.0822 1 0.5
Loa Loa (eye worm) geranylgeranyl pyrophosphate synthetase 0.0208 0.0969 0.0923
Trypanosoma cruzi farnesyl pyrophosphate synthase 0.0822 1 1
Trypanosoma brucei farnesyl pyrophosphate synthase 0.0822 1 1
Trypanosoma cruzi farnesyl pyrophosphate synthase, putative 0.0822 1 1
Plasmodium vivax geranylgeranyl pyrophosphate synthase 0.0822 1 1
Echinococcus granulosus farnesyl pyrophosphate synthase 0.0822 1 1
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0822 1 0.5
Brugia malayi Integrin beta pat-3 precursor 0.0756 0.9033 0.8967
Plasmodium falciparum geranylgeranyl pyrophosphate synthase, putative 0.0822 1 1
Loa Loa (eye worm) polyprenyl synthetase 0.0208 0.0969 0.0923
Echinococcus multilocularis decaprenyl diphosphate synthase subunit 1 0.0208 0.0969 0.0969
Loa Loa (eye worm) polyprenyl synthetase 0.0822 1 1
Brugia malayi Polyprenyl synthetase family protein 0.0208 0.0969 0.0358
Echinococcus multilocularis prenyl (decaprenyl) diphosphate synthase 0.0208 0.0969 0.0969
Entamoeba histolytica geranylgeranyl pyrophosphate synthetase, putative 0.0208 0.0969 0.5
Loa Loa (eye worm) integrin beta-2 0.0756 0.9033 0.9028
Treponema pallidum octaprenyl-diphosphate synthase 0.0208 0.0969 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.8 nM Inhibition of Integrin alphaV Beta3 receptor by solid-phase receptor binding assay ChEMBL. 16303301
IC50 (binding) = 2.8 nM Inhibition of Integrin alphaV Beta3 receptor by solid-phase receptor binding assay ChEMBL. 16303301
IC50 (binding) = 559 nM Inhibition of Integrin alphaIIb Beta3 receptor by solid-phase receptor binding assay ChEMBL. 16303301
IC50 (binding) = 559 nM Inhibition of Integrin alphaIIb Beta3 receptor by solid-phase receptor binding assay ChEMBL. 16303301
IC50 (binding) = 1308 nM Inhibition of Integrin alphaV Beta6 receptor in HT29 cells by solid-phase receptor binding assay ChEMBL. 16303301
IC50 (binding) = 1308 nM Inhibition of Integrin alphaV Beta6 receptor in HT29 cells by solid-phase receptor binding assay ChEMBL. 16303301

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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