Detailed information for compound 1735329

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 508.53 | Formula: C26H31F3N2O5
  • H donors: 2 H acceptors: 4 LogP: 3.61 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: COCCC1(CCCC1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)c1c(=O)n(C)c(cc1C(F)(F)F)C
  • InChi: 1S/C26H31F3N2O5/c1-16-14-19(26(27,28)29)21(22(32)31(16)2)18-8-6-17(7-9-18)15-20(23(33)34)30-24(35)25(12-13-36-3)10-4-5-11-25/h6-9,14,20H,4-5,10-13,15H2,1-3H3,(H,30,35)(H,33,34)/t20-/m0/s1
  • InChiKey: PBIAFEAQIMQDNE-FQEVSTJZSA-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, beta 7 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
Echinococcus granulosus 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
Brugia malayi Integrin beta pat-3 precursor 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
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
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0049 0.0016 0.5
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0604 0.834 0.5
Echinococcus granulosus Glycosyl transferase family 35 0.0106 0.0865 0.0997
Loa Loa (eye worm) hypothetical protein 0.0126 0.1173 0.1173
Giardia lamblia Glycogen phosphorylase 0.0106 0.0865 1
Echinococcus multilocularis glycogen phosphorylase 0.0106 0.0865 0.0997
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0604 0.834 0.5
Brugia malayi Kelch motif family protein 0.0126 0.1173 0.1173
Echinococcus granulosus glycogen phosphorylase 0.0106 0.0865 0.0997
Trichomonas vaginalis glycogen phosphorylase, putative 0.0106 0.0865 0.102
Plasmodium falciparum enoyl-acyl carrier reductase 0.0604 0.834 0.5
Entamoeba histolytica glycogen phosphorylase, putative 0.0106 0.0865 0.5
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0049 0.0016 0.5
Schistosoma mansoni glycogen phosphorylase 0.0106 0.0865 0.1284
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0049 0.0016 0.5
Onchocerca volvulus Glycogen phosphorylase homolog 0.0106 0.0865 0.5
Loa Loa (eye worm) glycogen phosphorylase 0.0106 0.0865 0.0865
Echinococcus granulosus glycogen phosphorylase 0.0106 0.0865 0.0997
Entamoeba histolytica glycogen phosphorylase, putative 0.0106 0.0865 0.5
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0049 0.0016 0.5
Echinococcus granulosus integrin beta 2 0.0616 0.8528 1
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0049 0.0016 0.5
Echinococcus multilocularis Glycosyl transferase, family 35 0.0106 0.0865 0.0997
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0049 0.0016 0.5
Schistosoma mansoni glycogen phosphorylase 0.0106 0.0865 0.1284
Loa Loa (eye worm) integrin beta-2 0.0714 1 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0049 0.0016 0.5
Trypanosoma brucei protein kinase, putative 0.0049 0.0016 0.5
Trichomonas vaginalis glycogen phosphorylase, putative 0.0106 0.0865 0.102
Echinococcus multilocularis glycogen phosphorylase 0.0106 0.0865 0.0997
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0604 0.834 0.5
Brugia malayi MAP kinase sur-1 0.0049 0.0016 0.0016
Trichomonas vaginalis hypothetical protein 0.0604 0.834 1
Brugia malayi carbohydrate phosphorylase 0.0106 0.0865 0.0865
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0049 0.0016 0.0016
Brugia malayi hypothetical protein 0.0126 0.1173 0.1173
Schistosoma mansoni integrin beta subunit 0.049 0.663 1
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0604 0.834 0.5
Loa Loa (eye worm) kelch domain-containing protein family protein 0.0126 0.1173 0.1173
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0604 0.834 0.5
Chlamydia trachomatis enoyl-acyl-carrier protein reductase 0.0604 0.834 1
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0604 0.834 1
Echinococcus multilocularis integrin beta 2 0.0616 0.8528 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 140 nM Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM ChEMBL. 23312471
IC50 (binding) = 671 nM Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM ChEMBL. 23312471

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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