Detailed information for compound 1775824

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 546.442 | Formula: C27H29Cl2N3O5
  • H donors: 3 H acceptors: 4 LogP: 5.45 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)[C@H](Cc1ccc(cc1)NC(=O)c1c(Cl)cccc1Cl)NC(=O)C1(C)ON=C(C1)C1CCCCC1
  • InChi: 1S/C27H29Cl2N3O5/c1-27(15-22(32-37-27)17-6-3-2-4-7-17)26(36)31-21(25(34)35)14-16-10-12-18(13-11-16)30-24(33)23-19(28)8-5-9-20(23)29/h5,8-13,17,21H,2-4,6-7,14-15H2,1H3,(H,30,33)(H,31,36)(H,34,35)/t21-,27?/m0/s1
  • InChiKey: SWPKTYJPTFAMPD-LWAJAQLZSA-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
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
Schistosoma japonicum Integrin beta-PS precursor, putative 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 japonicum Integrin beta-3 precursor, 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
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
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 Cell death protein 3 precursor 0.0653 0.2419 0.1693
Echinococcus multilocularis inhibitor of apoptosis protein 0.2003 1 1
Loa Loa (eye worm) hypothetical protein 0.2003 1 1
Loa Loa (eye worm) hypothetical protein 0.2003 1 1
Echinococcus granulosus baculoviral IAP repeat containing protein 0.2003 1 1
Schistosoma mansoni hypothetical protein 0.0653 0.2419 0.2419
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.2003 1 1
Onchocerca volvulus Deterin homolog 0.2003 1 1
Echinococcus multilocularis baculoviral IAP repeat containing protein 0.2003 1 1
Onchocerca volvulus 0.2003 1 1
Schistosoma mansoni inhibitor of apoptosis (iap) domain family member 0.2003 1 1
Echinococcus granulosus apoptotic protease activating factor 1 0.0653 0.2419 0.2166
Echinococcus multilocularis apoptotic protease activating factor 1 0.0653 0.2419 0.2166
Loa Loa (eye worm) hypothetical protein 0.0653 0.2419 0.1693
Schistosoma mansoni inhibitor of apoptosis protein 0.2003 1 1
Brugia malayi hypothetical protein 0.0653 0.2419 0.1693
Schistosoma mansoni caspase-7 (C14 family) 0.0653 0.2419 0.2419
Echinococcus multilocularis caspase 2 0.0653 0.2419 0.2166
Echinococcus granulosus caspase 2 0.0653 0.2419 0.2166
Echinococcus granulosus inhibitor of apoptosis protein 0.2003 1 1
Loa Loa (eye worm) hypothetical protein 0.0653 0.2419 0.1693
Schistosoma mansoni hypothetical protein 0.2003 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.16 uM Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay ChEMBL. 23312947
Stabilty (ADMET) = 100 % Metabolic stability in mouse liver microsomes assessed as compound remaining measured at 30 mins ChEMBL. 23312947

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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