Detailed information for compound 17842

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 526.669 | Formula: C23H34N4O6S2
  • H donors: 6 H acceptors: 6 LogP: -1.3 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 3
  • SMILES: CCC1(CC)CCNC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)O)NC(=O)[C@H](Cc1ccc(cc1)O)N
  • InChi: 1S/C23H34N4O6S2/c1-3-23(4-2)9-10-25-20(30)17(12-34-35-13-18(21(31)32)27-22(23)33)26-19(29)16(24)11-14-5-7-15(28)8-6-14/h5-8,16-18,28H,3-4,9-13,24H2,1-2H3,(H,25,30)(H,26,29)(H,27,33)(H,31,32)/t16-,17-,18-/m0/s1
  • InChiKey: RQWHAASFVALSEJ-BZSNNMDCSA-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, 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
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0166 0 0.5
Chlamydia trachomatis geranylgeranyl pyrophosphate synthase 0.0166 0 0.5
Plasmodium vivax V-type H(+)-translocating pyrophosphatase, putative 0.1156 1 1
Plasmodium falciparum geranylgeranyl pyrophosphate synthase, putative 0.0657 0.4963 0.4963
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0657 0.4963 0.5
Entamoeba histolytica bifunctional short chain isoprenyl diphosphate synthase, putative 0.0166 0 0.5
Trypanosoma cruzi Vacuolar proton pyrophosphatase 1, putative 0.1156 1 1
Brugia malayi Polyprenyl synthetase family protein 0.0657 0.4963 1
Plasmodium vivax vacuolar-type H+ pumping pyrophosphatase, putative 0.1156 1 1
Trypanosoma cruzi farnesyl pyrophosphate synthase 0.0657 0.4963 0.4963
Trypanosoma brucei farnesyl pyrophosphate synthase 0.0657 0.4963 0.4963
Mycobacterium leprae PROBABLE POLYPRENYL-DIPHOSPHATE SYNTHASE GRCC1 (POLYPRENYL PYROPHOSPHATE SYNTHETASE) 0.0166 0 0.5
Leishmania major farnesyl pyrophosphate synthase 0.0657 0.4963 0.4963
Plasmodium falciparum V-type K+-independent H+-translocating inorganic pyrophosphatase 0.1156 1 1
Entamoeba histolytica geranylgeranyl pyrophosphate synthase, putative 0.0166 0 0.5
Entamoeba histolytica geranylgeranyl pyrophosphate synthetase, putative 0.0166 0 0.5
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.0657 0.4963 1
Trypanosoma cruzi vacuolar-type proton translocating pyrophosphatase 1 0.1156 1 1
Loa Loa (eye worm) polyprenyl synthetase 0.0657 0.4963 1
Mycobacterium tuberculosis Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase) 0.0657 0.4963 1
Treponema pallidum octaprenyl-diphosphate synthase 0.0166 0 0.5
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0166 0 0.5
Giardia lamblia Farnesyl diphosphate synthase 0.0657 0.4963 0.5
Trypanosoma brucei Pyrophosphate-energized vacuolar membrane proton pump 1 0.1156 1 1
Echinococcus multilocularis farnesyl pyrophosphate synthase 0.0657 0.4963 1
Schistosoma mansoni integrin alpha-4 0.0472 0.3091 0.6229
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative 0.0657 0.4963 0.5
Toxoplasma gondii V-type H(+)-translocating pyrophosphatase VP1 0.1156 1 1
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0657 0.4963 0.5
Echinococcus granulosus farnesyl pyrophosphate synthase 0.0657 0.4963 1
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.0657 0.4963 1
Schistosoma mansoni farnesyl pyrophosphate synthase 0.0657 0.4963 1
Trypanosoma brucei Pyrophosphate-energized vacuolar membrane proton pump 2, putative 0.1156 1 1
Trypanosoma cruzi farnesyl pyrophosphate synthase, putative 0.0657 0.4963 0.4963
Plasmodium falciparum V-type H(+)-translocating pyrophosphatase, putative 0.1156 1 1
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.0657 0.4963 0.4963
Plasmodium vivax geranylgeranyl pyrophosphate synthase 0.0657 0.4963 0.4963

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3.9 nM Inhibition of VLA-4 binding to recombinant human VCAM using Solid phase assay ChEMBL. 10866374
IC50 (binding) = 3.9 nM Inhibition of VLA-4 binding to recombinant human VCAM using Solid phase assay ChEMBL. 10866374

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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