Detailed information for compound 266356

Basic information

Technical information
  • TDR Targets ID: 266356
  • Name: (2S)-2-[[(7S)-8-(benzenesulfonyl)-8-azabicycl o[2.2.2]octane-7-carbonyl]amino]-3-[4-(1,3-di oxoisoindol-2-yl)phenyl]propanoic acid
  • MW: 587.643 | Formula: C31H29N3O7S
  • H donors: 2 H acceptors: 7 LogP: 3.87 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)[C@H](Cc1ccc(cc1)N1C(=O)c2c(C1=O)cccc2)NC(=O)[C@@H]1C2CCC(N1S(=O)(=O)c1ccccc1)CC2
  • InChi: 1S/C31H29N3O7S/c35-28(27-20-12-16-22(17-13-20)34(27)42(40,41)23-6-2-1-3-7-23)32-26(31(38)39)18-19-10-14-21(15-11-19)33-29(36)24-8-4-5-9-25(24)30(33)37/h1-11,14-15,20,22,26-27H,12-13,16-18H2,(H,32,35)(H,38,39)/t20?,22?,26-,27-/m0/s1
  • InChiKey: JZFJNTFYXXDWCM-KFFAGCAXSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-2-[[(7S)-8-(benzenesulfonyl)-8-azabicyclo[2.2.2]octane-7-carbonyl]amino]-3-[4-(1,3-dioxoisoindolin-2-yl)phenyl]propanoic acid
  • (2S)-2-[[[(7S)-8-(benzenesulfonyl)-8-azabicyclo[2.2.2]octan-7-yl]-oxomethyl]amino]-3-[4-(1,3-dioxo-2-isoindolinyl)phenyl]propanoic acid
  • (2S)-3-[4-(1,3-dioxoisoindol-2-yl)phenyl]-2-[[(7S)-8-(phenylsulfonyl)-8-azabicyclo[2.2.2]octan-7-yl]carbonylamino]propanoic acid
  • (2S)-2-[[(7S)-8-besyl-8-azabicyclo[2.2.2]octane-7-carbonyl]amino]-3-(4-phthalimidophenyl)propionic acid
  • (2S)-3-[4-(1,3-dioxoisoindol-2-yl)phenyl]-2-[[(7S)-8-phenylsulfonyl8-azabicyclo[2.2.2]octane-7-carbonyl]amino]propanoic acid
  • (2S)-3-[4-(1,3-dioxoisoindolin-2-yl)phenyl]-2-[[(7S)-8-phenylsulfonyl8-azabicyclo[2.2.2]octane-7-carbonyl]amino]propanoic acid
  • (2S)-3-[4-(1,3-dioxo-2-isoindolinyl)phenyl]-2-[[oxo-[(7S)-8-phenylsulfonyl-8-azabicyclo[2.2.2]octan-7-yl]methyl]amino]propanoic acid
  • (2S)-3-[4-(1,3-diketoisoindolin-2-yl)phenyl]-2-[[(7S)-8-phenylsulfonyl8-azabicyclo[2.2.2]octane-7-carbonyl]amino]propionic acid
  • (2S)-3-[4-(1,3-dioxoisoindol-2-yl)phenyl]-2-[[(7S)-8-phenylsulfonyl-8-azabicyclo[2.2.2]octan-7-yl]carbonylamino]propanoic acid

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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Integrin beta-PS precursor, 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 japonicum ko:K06464 integrin beta 2, putative 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 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
Echinococcus multilocularis integrin beta 2 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
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
Brugia malayi latrophilin 2 splice variant baaae 0.0138 0.1028 0.3408
Echinococcus granulosus integrin beta 2 0.028 0.2205 0.2145
Trichomonas vaginalis diacylglycerol kinase, epsilon, putative 0.0048 0.0283 1
Plasmodium vivax diacylglycerol kinase, putative 0.0048 0.0283 0.0862
Trypanosoma cruzi diacylglycerol kinase-like protein, putative 0.0048 0.0283 1
Toxoplasma gondii diacylglycerol kinase, putative 0.0048 0.0283 1
Schistosoma mansoni cell division control protein 48 aaa family protein 0.0033 0.0158 0.0158
Loa Loa (eye worm) hypothetical protein 0.0202 0.1555 0.1555
Entamoeba histolytica diacylglycerol kinase, putative 0.0048 0.0283 0.0141
Loa Loa (eye worm) hypothetical protein 0.0019 0.0046 0.0046
Echinococcus granulosus GPCR family 2 0.0064 0.0416 0.0342
Trypanosoma brucei diacylglycerol kinase, putative 0.0048 0.0283 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0064 0.0416 0.0342
Schistosoma mansoni hypothetical protein 0.0064 0.0416 0.0416
Echinococcus granulosus acylglycerol kinase mitochondrial 0.0048 0.0283 0.0208
Schistosoma mansoni hypothetical protein 0.0064 0.0416 0.0416
Schistosoma mansoni hypothetical protein 0.0138 0.1028 0.1028
Leishmania major diacylglycerol kinase-like protein 0.0048 0.0283 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0064 0.0416 0.0416
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0064 0.0416 0.0342
Trypanosoma cruzi hypothetical protein, conserved 0.0048 0.0283 1
Loa Loa (eye worm) hypothetical protein 0.0064 0.0416 0.0416
Schistosoma mansoni loxhd1 0.0023 0.0076 0.0076
Brugia malayi hypothetical protein 0.0023 0.0076 0.0253
Plasmodium vivax multidrug resistance-associated protein 1, putative 0.0312 0.247 1
Schistosoma mansoni integrin beta subunit 0.0223 0.173 0.173
Brugia malayi Integrin beta pat-3 precursor 0.0378 0.3016 1
Trichomonas vaginalis diacylglycerol kinase, putative 0.0048 0.0283 1
Leishmania major hypothetical protein, conserved 0.0048 0.0283 1
Toxoplasma gondii diacylglycerol kinase catalytic domain-containing protein 0.0048 0.0283 1
Trichomonas vaginalis sphingosine kinase, putative 0.0048 0.0283 1
Entamoeba histolytica diacylglycerol kinase, putative 0.0048 0.0283 0.0141
Loa Loa (eye worm) integrin beta-2 0.0378 0.3016 0.3016
Trypanosoma cruzi diacylglycerol kinase, putative 0.0048 0.0283 1
Schistosoma mansoni lipoxygenase 0.0095 0.0673 0.0673
Echinococcus granulosus ceramide kinase 0.0048 0.0283 0.0208
Trichomonas vaginalis bmru protein, putative 0.0048 0.0283 1
Brugia malayi Ceramide kinase 0.0048 0.0283 0.0937
Echinococcus multilocularis ceramide kinase 0.0048 0.0283 0.0208
Trypanosoma cruzi diacylglycerol kinase, putative 0.0048 0.0283 1
Trypanosoma brucei Diacylglycerol kinase catalytic domain containing protein, putative 0.0048 0.0283 1
Brugia malayi Latrophilin receptor protein 2 0.0064 0.0416 0.1379
Schistosoma mansoni proteasome subunit alpha 6 (T01 family) 0.0048 0.0283 0.0283
Trypanosoma cruzi Sphingosine kinase 0.0048 0.0283 1
Brugia malayi hypothetical protein 0.0023 0.0076 0.0253
Plasmodium vivax diacylglycerol kinase, putative 0.0048 0.0283 0.0862
Loa Loa (eye worm) hypothetical protein 0.0023 0.0076 0.0076
Schistosoma mansoni diacylglycerol kinase theta 0.0048 0.0283 0.0283
Echinococcus multilocularis integrin beta 2 0.028 0.2205 0.2145
Echinococcus multilocularis acylglycerol kinase, mitochondrial 0.0048 0.0283 0.0208
Giardia lamblia AAA family ATPase 0.0019 0.005 0.5
Schistosoma mansoni sphingoid long chain base kinase 0.1223 1 1
Entamoeba histolytica diacylglycerol kinase, putative 0.0048 0.0283 0.0141
Plasmodium falciparum cell division cycle protein 48 homologue, putative 0.0031 0.0144 0.3272
Leishmania major sphingosine kinase A, B, putative 0.0048 0.0283 1
Trichomonas vaginalis diacylglycerol kinase, putative 0.0048 0.0283 1
Loa Loa (eye worm) diacylglycerol kinase 2 0.0048 0.0283 0.0283
Schistosoma mansoni sphingosine kinase A B 0.1223 1 1
Brugia malayi vesicle-fusing ATPase 0.0019 0.0046 0.0154
Onchocerca volvulus 0.0048 0.0283 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0076 0.0076
Plasmodium falciparum diacylglycerol kinase, putative 0.0048 0.0283 1
Echinococcus multilocularis sphingosine kinase 1 0.1223 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0048 0.0283 1
Schistosoma mansoni diacylglycerol kinase theta 0.0048 0.0283 0.0283
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0064 0.0416 0.1379
Brugia malayi Eye-specific diacylglycerol kinase 0.0048 0.0283 0.0937
Echinococcus multilocularis Diacylglycerol kinase theta 0.0048 0.0283 0.0208
Plasmodium vivax cell division cycle protein 48 homologue, putative 0.0031 0.0144 0.0282
Trichomonas vaginalis diacylglycerol kinase, zeta, iota, putative 0.0048 0.0283 1
Loa Loa (eye worm) hypothetical protein 0.0057 0.0364 0.0364
Echinococcus multilocularis Diacylglycerol kinase zeta 0.0048 0.0283 0.0208
Brugia malayi hypothetical protein 0.0048 0.0283 0.0937
Trypanosoma brucei hypothetical protein, conserved 0.0048 0.0283 1
Toxoplasma gondii cell division protein CDC48AP 0.0019 0.005 0.0000045394
Entamoeba histolytica diacylglycerol kinase, putative 0.0048 0.0283 0.0141
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0136 0.101 0.0941
Trypanosoma cruzi Diacylglycerol kinase catalytic domain containing protein, putative 0.0048 0.0283 1
Onchocerca volvulus Ceramide kinase 1 homolog 0.0048 0.0283 1
Schistosoma mansoni hypothetical protein 0.0064 0.0416 0.0416
Brugia malayi hypothetical protein 0.0057 0.0364 0.1207
Schistosoma mansoni hypothetical protein 0.0048 0.0283 0.0283
Brugia malayi Doublecortin family protein 0.0023 0.0076 0.0253
Mycobacterium tuberculosis Conserved protein 0.1223 1 1
Echinococcus granulosus Diacylglycerol kinase zeta 0.0048 0.0283 0.0208
Schistosoma mansoni lipoxygenase 0.0136 0.101 0.101
Echinococcus multilocularis transitional endoplasmic reticulum atpase 0.0033 0.0158 0.0082
Schistosoma mansoni hypothetical protein 0.0023 0.0076 0.0076
Loa Loa (eye worm) hypothetical protein 0.1223 1 1
Mycobacterium ulcerans diacylglycerol kinase 0.0048 0.0283 0.0234
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0202 0.1555 0.1555
Leishmania major hypothetical protein, conserved 0.0048 0.0283 1
Echinococcus multilocularis GPCR, family 2 0.0064 0.0416 0.0342
Brugia malayi diacylglycerol kinase 0.0048 0.0283 0.0937
Loa Loa (eye worm) hypothetical protein 0.0138 0.1028 0.1028
Echinococcus granulosus transitional endoplasmic reticulum atpase 0.0033 0.0158 0.0082
Loa Loa (eye worm) vesicle-fusing ATPase 0.0019 0.0046 0.0046
Brugia malayi Kelch motif family protein 0.0057 0.0364 0.1207
Echinococcus granulosus Diacylglycerol kinase theta 0.0048 0.0283 0.0208
Trypanosoma brucei Sphingosine kinase 0.0048 0.0283 1
Onchocerca volvulus Transitional endoplasmic reticulum ATPase homolog 0.0033 0.0158 0.3942
Trypanosoma cruzi Sphingosine kinase 0.0048 0.0283 1
Schistosoma mansoni diacylglycerol kinase zeta iota 0.0048 0.0283 0.0283
Loa Loa (eye worm) kelch domain-containing protein family protein 0.0057 0.0364 0.0364
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0202 0.1555 0.5155
Toxoplasma gondii cell division protein CDC48CY 0.0033 0.0158 0.4634
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0064 0.0416 0.0342
Plasmodium falciparum diacylglycerol kinase, putative 0.0048 0.0283 1
Toxoplasma gondii diacylglycerol kinase accessory domain (presumed) domain-containing protein 0.0048 0.0283 1
Mycobacterium tuberculosis Diacylglycerol kinase 0.0048 0.0283 0.0234
Schistosoma mansoni rab6-interacting 0.0023 0.0076 0.0076
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0136 0.101 0.0941
Schistosoma mansoni polycystin 1-related 0.0023 0.0076 0.0076
Loa Loa (eye worm) hypothetical protein 0.0048 0.0283 0.0283
Leishmania major diacylglycerol kinase, putative 0.0048 0.0283 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0283 0.0283
Trichomonas vaginalis bmru protein, putative 0.0048 0.0283 1
Mycobacterium ulcerans hypothetical protein 0.1223 1 1
Trypanosoma cruzi diacylglycerol kinase-like protein, putative 0.0048 0.0283 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0064 0.0416 0.0342
Loa Loa (eye worm) ceramide kinase 0.0048 0.0283 0.0283
Brugia malayi diacylglycerol kinase 0.0048 0.0283 0.0937
Trichomonas vaginalis diacylglycerol kinase, zeta, iota, putative 0.0048 0.0283 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0283 0.0283
Loa Loa (eye worm) eye-specific diacylglycerol kinase 0.0048 0.0283 0.0283
Schistosoma mansoni hypothetical protein 0.0064 0.0416 0.0416
Brugia malayi Diacylglycerol kinase protein 2 0.0048 0.0283 0.0937
Loa Loa (eye worm) doublecortin family protein 0.0023 0.0076 0.0076
Brugia malayi valosin containing protein 0.0019 0.0046 0.0154
Brugia malayi Calcitonin receptor-like protein seb-1 0.0202 0.1555 0.5155
Schistosoma mansoni cell division control protein 48 aaa family protein 0.0031 0.0144 0.0144
Schistosoma mansoni rab6-interacting 0.0023 0.0076 0.0076
Entamoeba histolytica hypothetical protein, conserved 0.1223 1 1
Trichomonas vaginalis sphingosine kinase, putative 0.0048 0.0283 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.026 uM In vitro inhibition of binding of integrin alpha4-beta1 to immobilized VCAM-1 expressed on endothelial cell surface. ChEMBL. 14741249
IC50 (functional) = 0.026 uM In vitro inhibition of binding of integrin alpha4-beta1 to immobilized VCAM-1 expressed on endothelial cell surface. ChEMBL. 14741249
IC50 (functional) = 0.312 uM In vitro inhibition of binding of integrin alpha4-beta7 to immobilized MAdCAM-1 expressed on epithelial cell surface. ChEMBL. 14741249

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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