Detailed information for compound 221849

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 545.608 | Formula: C25H31N5O7S
  • H donors: 4 H acceptors: 7 LogP: 1.57 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)[C@@H](S(=O)(=O)c1c(C)cc(cc1C)C)CNC(=O)C1=NOC2(C1)CCC(CC2)C(=O)Nc1ncc[nH]1
  • InChi: 1S/C25H31N5O7S/c1-14-10-15(2)20(16(3)11-14)38(35,36)19(23(33)34)13-28-22(32)18-12-25(37-30-18)6-4-17(5-7-25)21(31)29-24-26-8-9-27-24/h8-11,17,19H,4-7,12-13H2,1-3H3,(H,28,32)(H,33,34)(H2,26,27,29,31)/t17?,19-,25?/m0/s1
  • InChiKey: KXBKHFWEPDTRQO-HTHJYTGDSA-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 integrin, beta 1 (fibronectin receptor, beta polypeptide, antigen CD29 includes MDF2, MSK12) Starlite/ChEMBL References
Homo sapiens integrin, alpha V Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Loa Loa (eye worm) hypothetical protein 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 granulosus integrin alpha 3 Get druggable targets OG5_129341 All targets in OG5_129341
Schistosoma japonicum Integrin beta-3 precursor, putative 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
Echinococcus multilocularis integrin beta 2 Get druggable targets OG5_127959 All targets in OG5_127959
Brugia malayi Integrin beta pat-3 precursor 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
Brugia malayi Integrin alpha pat-2 precursor Get druggable targets OG5_129341 All targets in OG5_129341
Echinococcus granulosus integrin beta 2 Get druggable targets OG5_127959 All targets in OG5_127959
Echinococcus multilocularis integrin alpha 3 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
Loa Loa (eye worm) integrin beta-2 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis integrin alpha ps integrin, alpha V 1002 aa 908 aa 22.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0027 0.0399 0.3626
Loa Loa (eye worm) hypothetical protein 0.0042 0.0792 0.081
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.0374 0.1317
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0.0149 1
Schistosoma mansoni cellular tumor antigen P53 0.0053 0.1102 0.0967
Loa Loa (eye worm) hypothetical protein 0.0057 0.1209 0.1237
Loa Loa (eye worm) CXXC zinc finger family protein 0.0027 0.0399 0.0409
Echinococcus granulosus integrin alpha ps 0.004 0.0734 0.0734
Schistosoma mansoni voltage-gated cation channel 0.0171 0.4229 0.4142
Loa Loa (eye worm) hypothetical protein 0.0053 0.1102 0.1127
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.0374 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0091 0.2098 0.2098
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0018 0.0149 0.5
Echinococcus multilocularis cpg binding protein 0.0029 0.0441 0.0441
Loa Loa (eye worm) hypothetical protein 0.0171 0.4229 0.4327
Echinococcus multilocularis dnaJ subfamily B 0.0387 1 1
Toxoplasma gondii transporter, cation channel family protein 0.0048 0.0945 0.9016
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0149 1
Echinococcus granulosus tumor protein p63 0.0365 0.9425 0.9425
Brugia malayi hypothetical protein 0.0057 0.1209 0.1237
Loa Loa (eye worm) hypothetical protein 0.0102 0.2395 0.245
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0091 0.2098 0.2146
Toxoplasma gondii exonuclease III APE 0.0018 0.0149 0.1424
Schistosoma mansoni integrin alpha-ps 0.0043 0.0825 0.0686
Loa Loa (eye worm) kelch domain-containing protein family protein 0.0057 0.1209 0.1237
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.004 0.0735 0.0735
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0091 0.2098 0.2098
Loa Loa (eye worm) hypothetical protein 0.0145 0.3546 0.3628
Echinococcus multilocularis voltage dependent calcium channel 0.0171 0.4229 0.4229
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.0149 0.5
Echinococcus multilocularis integrin alpha ps 0.004 0.0734 0.0734
Echinococcus multilocularis integrin alpha ps 0.0083 0.1885 0.1885
Echinococcus granulosus integrin alpha ps 0.0083 0.1885 0.1885
Schistosoma mansoni high voltage-activated calcium channel Cav1 0.0171 0.4229 0.4142
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0058 0.1212 0.1079
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.0374 0.3565
Echinococcus multilocularis integrin beta 2 0.028 0.7157 0.7157
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0091 0.2098 0.2146
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.0082 0.1853 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0825 0.0845
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0171 0.4229 0.4229
Brugia malayi Integrin beta pat-3 precursor 0.0378 0.9774 1
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0171 0.4229 0.4229
Brugia malayi Integrin alpha pat-2 precursor 0.0185 0.4605 0.4712
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.0171 0.4229 0.4229
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0.0149 0.5
Loa Loa (eye worm) calcium channel 0.0171 0.4229 0.4327
Toxoplasma gondii histone lysine methyltransferase SET1 0.0051 0.1048 1
Echinococcus granulosus integrin beta 2 0.028 0.7157 0.7157
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.2098 0.1978
Loa Loa (eye worm) hypothetical protein 0.004 0.0734 0.0751
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0149 1
Schistosoma mansoni hypothetical protein 0.004 0.0734 0.0594
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0149 0.0153
Schistosoma mansoni cpg binding protein 0.0029 0.0441 0.0296
Echinococcus granulosus voltage dependent calcium channel 0.0171 0.4229 0.4229
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0149 0.0153
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0374 0.1317
Brugia malayi Integrin alpha cytoplasmic region family protein 0.014 0.3404 0.3483
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0171 0.4229 0.4229
Loa Loa (eye worm) voltage-dependent calcium channel 0.0048 0.0945 0.0967
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0149 0.0149
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0374 0.1317
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.0171 0.4229 0.4229
Brugia malayi hypothetical protein 0.0026 0.0374 0.0382
Echinococcus granulosus integrin alpha 3 0.0142 0.3455 0.3455
Onchocerca volvulus 0.0053 0.1102 1
Schistosoma mansoni integrin beta subunit 0.0223 0.5622 0.5556
Brugia malayi CXXC zinc finger family protein 0.0027 0.0399 0.0409
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.0171 0.4229 0.4229
Echinococcus multilocularis integrin alpha 3 0.0142 0.3455 0.3455
Schistosoma mansoni cpg binding protein 0.0027 0.0399 0.0254
Brugia malayi hypothetical protein 0.0017 0.0126 0.0129
Loa Loa (eye worm) hypothetical protein 0.0042 0.0792 0.081
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0149 0.0149
Toxoplasma gondii hypothetical protein 0.0042 0.0792 0.7554
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0171 0.4229 0.4229
Loa Loa (eye worm) integrin alpha pat-2 0.0285 0.7276 0.7444
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0374 1
Echinococcus granulosus cpg binding protein 0.0029 0.0441 0.0441
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0091 0.2098 0.2098
Loa Loa (eye worm) hypothetical protein 0.0048 0.0945 0.0967
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.0149 0.5
Leishmania major hypothetical protein, conserved 0.0026 0.0374 1
Schistosoma mansoni integrin alpha-ps 0.0083 0.1885 0.1762
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.2098 0.1978
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0374 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0374 0.0382
Echinococcus multilocularis tumor protein p63 0.0365 0.9425 0.9425
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.2098 0.1978
Echinococcus granulosus voltage dependent calcium channel 0.0048 0.0945 0.0945
Loa Loa (eye worm) hypothetical protein 0.014 0.3404 0.3483
Schistosoma mansoni cpg binding protein 0.0029 0.0441 0.0296
Echinococcus multilocularis voltage dependent calcium channel 0.0171 0.4229 0.4229
Schistosoma mansoni hypothetical protein 0.0387 1 1
Schistosoma mansoni integrin alpha 0.0185 0.4605 0.4524
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0091 0.2098 0.2098
Loa Loa (eye worm) integrin beta-2 0.0378 0.9774 1
Echinococcus multilocularis sodium channel protein 0.004 0.0735 0.0735
Brugia malayi Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog 0.0171 0.4229 0.4327
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.0082 0.1853 1
Brugia malayi Kelch motif family protein 0.0057 0.1209 0.1237
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 0.0149 0.5
Schistosoma mansoni high voltage-activated calcium channel Cav2A 0.0171 0.4229 0.4142
Echinococcus multilocularis integrin alpha ps 0.0083 0.1885 0.1885

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 106 nM Evaluated in an functional alpha-v beta-3 antagonism assay, involving adhesion of beta3-transfected 293 cells to fibrinogen (alpha-v beta-3 293 beta3) ChEMBL. 14698164
IC50 (functional) = 106 nM Evaluated in an functional alpha-v beta-3 antagonism assay, involving adhesion of beta3-transfected 293 cells to fibrinogen (alpha-v beta-3 293 beta3) ChEMBL. 14698164
IC50 (functional) = 2700 nM Alpha-5 beta-1 antagonism using an ELISA assay ChEMBL. 14698164
IC50 (functional) = 2700 nM Alpha-5 beta-1 antagonism using an ELISA assay ChEMBL. 14698164
IC50 (binding) = 33000 nM Inhibition of plateletaggregation in human platelet-rich plasma alpha IIb beta3 integrin to assess the selectivity for the alpha-v beta-3 over the GPIIb/IIIa integrin receptor ChEMBL. 14698164

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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