Detailed information for compound 1601516

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 551.581 | Formula: C30H31F2N3O5
  • H donors: 1 H acceptors: 4 LogP: 4.26 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: F[C@H]1C[C@H](N(C1)C(=O)Cc1ccc2c(c1)oc(n2)c1cn(c2c1cc(F)cc2)C)CO[C@@H]1CC[C@H](CC1)C(=O)O
  • InChi: 1S/C30H31F2N3O5/c1-34-15-24(23-13-19(31)5-9-26(23)34)29-33-25-8-2-17(10-27(25)40-29)11-28(36)35-14-20(32)12-21(35)16-39-22-6-3-18(4-7-22)30(37)38/h2,5,8-10,13,15,18,20-22H,3-4,6-7,11-12,14,16H2,1H3,(H,37,38)/t18-,20-,21-,22-/m0/s1
  • InChiKey: LOGNSLPWOMNXTI-QESAQDPVSA-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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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 japonicum Integrin beta-PS precursor, 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 ko:K06464 integrin beta 2, 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
Loa Loa (eye worm) 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
Echinococcus multilocularis serine:threonine protein kinase PAK 4 0.1411 0.9067 1
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0134 0.0018 0.002
Echinococcus multilocularis integrin beta 2 0.028 0.1053 0.1161
Schistosoma mansoni protein kinase 0.0134 0.0018 0.0285
Schistosoma mansoni protein kinase 0.0134 0.0018 0.0285
Trichomonas vaginalis STE family protein kinase 0.0134 0.0018 1
Loa Loa (eye worm) STE/STE20/PAKB protein kinase 0.1543 1 1
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0134 0.0018 0.002
Echinococcus multilocularis serine:threonine protein kinase PAK 3 0.0134 0.0018 0.002
Echinococcus granulosus p21 activated protein kinase 1 Dpak1 0.0134 0.0018 0.002
Giardia lamblia Kinase, STE STE20 0.0134 0.0018 0.5
Entamoeba histolytica protein kinase, putative 0.0134 0.0018 1
Trichomonas vaginalis STE family protein kinase 0.0134 0.0018 1
Echinococcus multilocularis serine:threonine protein kinase PAK 3 0.0134 0.0018 0.002
Entamoeba histolytica protein kinase, putative 0.0134 0.0018 1
Brugia malayi Protein kinase domain 0.0134 0.0018 0.0018
Trichomonas vaginalis STE family protein kinase 0.0134 0.0018 1
Schistosoma mansoni protein kinase 0.0134 0.0018 0.0285
Trichomonas vaginalis STE family protein kinase 0.0134 0.0018 1
Echinococcus granulosus integrin beta 2 0.028 0.1053 0.1161
Echinococcus multilocularis p21 activated protein kinase 1 Dpak1 0.0134 0.0018 0.002
Entamoeba histolytica p21-activated kinase 0.0134 0.0018 1
Entamoeba histolytica protein kinase, putative 0.0134 0.0018 1
Brugia malayi Integrin beta pat-3 precursor 0.0378 0.1748 0.1748
Trichomonas vaginalis STE family protein kinase 0.0134 0.0018 1
Echinococcus granulosus serine:threonine protein kinase PAK 4 0.1411 0.9067 1
Schistosoma mansoni integrin beta subunit 0.0223 0.0645 1
Echinococcus multilocularis PAK box P21 Rho binding 0.0134 0.0018 0.002
Loa Loa (eye worm) integrin beta-2 0.0378 0.1748 0.1748
Entamoeba histolytica protein kinase, putative 0.0134 0.0018 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7.3 nM Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis ChEMBL. 22261021
IC50 (binding) = 350 nM Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis in presence of 3% HSA ChEMBL. 22261021

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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