Detailed information for compound 504999

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 578.682 | Formula: C29H34N6O5S
  • H donors: 2 H acceptors: 7 LogP: 2.8 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)[C@H](Cc1ccc(cc1)N1CCN(CC1)c1cnccn1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(cc1)C
  • InChi: 1S/C29H34N6O5S/c1-21-4-10-24(11-5-21)41(39,40)35-14-2-3-26(35)28(36)32-25(29(37)38)19-22-6-8-23(9-7-22)33-15-17-34(18-16-33)27-20-30-12-13-31-27/h4-13,20,25-26H,2-3,14-19H2,1H3,(H,32,36)(H,37,38)/t25-,26-/m0/s1
  • InChiKey: QYLBKXAXCZCWNI-UIOOFZCWSA-N  

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, alpha 4 (antigen CD49D, alpha 4 subunit of VLA-4 receptor) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni integrin alpha-4 Get druggable targets OG5_133980 All targets in OG5_133980

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis integrin alpha 3 integrin, alpha 4 (antigen CD49D, alpha 4 subunit of VLA-4 receptor) 1032 aa 873 aa 22.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi Dihydrofolate reductase 0.034 0.5498 0.4981
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.013 0.1411 0.5
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0127 0.1349 0.0711
Brugia malayi follicle stimulating hormone receptor 0.0229 0.3339 0.2573
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0127 0.1349 0.0711
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.013 0.1411 0.5
Loa Loa (eye worm) hypothetical protein 0.0571 1 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.034 0.5498 0.5
Loa Loa (eye worm) integrin alpha pat-2 0.011 0.1031 0.1031
Schistosoma mansoni dihydrofolate reductase 0.034 0.5498 0.6806
Schistosoma mansoni hypothetical protein 0.0171 0.2203 0.2727
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0229 0.3339 0.3339
Schistosoma mansoni thyroid hormone receptor 0.0157 0.1932 0.2391
Schistosoma mansoni integrin alpha-ps 0.011 0.1031 0.1276
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.013 0.1411 0.5
Echinococcus multilocularis geminin 0.0171 0.2203 0.2623
Echinococcus multilocularis thyroid hormone receptor alpha 0.0157 0.1932 0.2017
Echinococcus granulosus geminin 0.0171 0.2203 0.2623
Chlamydia trachomatis dihydrofolate reductase 0.034 0.5498 0.5
Brugia malayi dihydrofolate reductase family protein 0.034 0.5498 0.4981
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.013 0.1411 0.5
Loa Loa (eye worm) dihydrofolate reductase 0.034 0.5498 0.5498
Schistosoma mansoni integrin alpha 0.011 0.1031 0.1276
Echinococcus granulosus dihydrofolate reductase 0.034 0.5498 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.013 0.1411 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.013 0.1411 0.5
Schistosoma mansoni hypothetical protein 0.0127 0.1349 0.1669
Schistosoma mansoni thyroid hormone receptor 0.0157 0.1932 0.2391
Echinococcus multilocularis dihydrofolate reductase 0.034 0.5498 1
Schistosoma mansoni integrin alpha-4 0.0472 0.8079 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.034 0.5498 0.5
Schistosoma mansoni hypothetical protein 0.0171 0.2203 0.2727
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.034 0.5498 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 75 nmol/L Displacement of VCAM1 from human VLA4 in Jurkat cells by ELISA ChEMBL. 18160288
IC50 (binding) = 75 nmol/L Displacement of VCAM1 from human VLA4 in Jurkat cells by ELISA ChEMBL. 18160288

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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