Detailed information for compound 58441

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 538.404 | Formula: C22H21Cl2N5O5S
  • H donors: 3 H acceptors: 8 LogP: 3.59 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCS(=O)(=O)c1nccc(n1)N[C@H](C(=O)O)Cc1ccc(cc1)NC(=O)c1c(Cl)cncc1Cl
  • InChi: 1S/C22H21Cl2N5O5S/c1-2-9-35(33,34)22-26-8-7-18(29-22)28-17(21(31)32)10-13-3-5-14(6-4-13)27-20(30)19-15(23)11-25-12-16(19)24/h3-8,11-12,17H,2,9-10H2,1H3,(H,27,30)(H,31,32)(H,26,28,29)/t17-/m0/s1
  • InChiKey: HGRJPCSGYNCEGD-KRWDZBQOSA-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) References
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
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
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 mansoni integrin alpha-4 Get druggable targets OG5_133980 All targets in OG5_133980
Schistosoma japonicum Integrin beta-PS precursor, 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
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
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
Plasmodium falciparum dihydrofolate synthase/folylpolyglutamate synthase 0.0173 0 0.5
Treponema pallidum UDP-N-acetylenolpyruvoylglucosamine reductase 0.2721 1 1
Mycobacterium leprae Probable UDP-N-acetylmuramoylalanine-D-glutamate ligase MurD 0.0243 0.0274 0.0274
Chlamydia trachomatis bifunctional UDP-N-acetylmuramate-alanine ligase/D-alanine-D-alanine ligase 0.1853 0.6593 0.6578
Mycobacterium leprae PROBABLE UDP-N-ACETYLENOLPYRUVOYLGLUCOSAMINE REDUCTASE MURB (UDP-N-ACETYLMURAMATE DEHYDROGENASE) 0.2721 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0308 0.053 1
Mycobacterium ulcerans UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.092 0.2931 0.2931
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramate-alanine ligase 0.1853 0.6593 0.6233
Chlamydia trachomatis UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0653 0.1884 0.1849
Mycobacterium ulcerans UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase 0.092 0.2931 0.2931
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0308 0.053 1
Mycobacterium tuberculosis Probable UDP-N-acetylenolpyruvoylglucosamine reductase MurB (UDP-N-acetylmuramate dehydrogenase) 0.2721 1 1
Schistosoma mansoni integrin alpha-4 0.0472 0.1173 0.5384
Trypanosoma brucei folylpolyglutamate synthase, putative 0.0173 0 0.5
Mycobacterium tuberculosis Probable UDP-N-acetylglucosamine 1-carboxyvinyltransferase MurA 0.0469 0.1161 0.1161
Mycobacterium ulcerans folylpolyglutamate synthase protein FolC 0.0522 0.137 0.137
Mycobacterium leprae probable 3-phosphoshikimate 1-carboxyvinyl transferase AroA (5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASE) (EPSP SYNTHASE) (EPSPS 0.0184 0.0043 0.0043
Giardia lamblia Fructose-bisphosphate aldolase 0.0308 0.053 0.5
Mycobacterium ulcerans UDP-N-acetylenolpyruvoylglucosamine reductase 0.2721 1 1
Mycobacterium tuberculosis Probable folylpolyglutamate synthase protein FolC (folylpoly-gamma-glutamate synthetase) (FPGS) 0.0522 0.137 0.137
Schistosoma mansoni microtubule-associated protein tau 0.0728 0.2178 1
Brugia malayi Integrin beta pat-3 precursor 0.0378 0.0804 1
Treponema pallidum UDP-N-acetylmuramoylalanine--D-glutamate ligase (murD) 0.0765 0.2324 0.1894
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0308 0.053 1
Mycobacterium leprae Probable UDP-N-acetylmuramate-alanine ligase MurC 0.0933 0.2981 0.2981
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0653 0.1884 0.1027
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramyl pentapeptide synthase 0.092 0.2931 0.2185
Echinococcus multilocularis microtubule associated protein 2 0.0728 0.2178 1
Treponema pallidum UDP-N-acetylmuramate--L-alanine ligase 0.1853 0.6593 0.6402
Mycobacterium tuberculosis Probable UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.092 0.2931 0.2931
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0308 0.053 0.5
Echinococcus granulosus integrin beta 2 0.028 0.042 0.1926
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramyl tripeptide synthase 0.0522 0.137 0.046
Mycobacterium tuberculosis Probable UDP-N-acetylmuramoylalanine-D-glutamate ligase MurD 0.0243 0.0274 0.0274
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0308 0.053 1
Mycobacterium ulcerans UDP-N-acetylmuramate--L-alanine ligase 0.1853 0.6593 0.6593
Onchocerca volvulus Putative folylpolyglutamate synthase 0.0173 0 0.5
Chlamydia trachomatis UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminoligase 0.092 0.2931 0.2901
Mycobacterium ulcerans 3-phosphoshikimate 1-carboxyvinyltransferase 0.0184 0.0043 0.0043
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0308 0.053 0.5
Trypanosoma cruzi folylpolyglutamate synthase, putative 0.0173 0 0.5
Plasmodium vivax dihydrofolate synthase/folylpolyglutamate synthase, putative 0.0173 0 0.5
Trypanosoma cruzi folylpolyglutamate synthetase 0.0173 0 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0308 0.053 1
Mycobacterium leprae ProbableUDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.092 0.2931 0.2931
Echinococcus granulosus microtubule associated protein 2 0.0728 0.2178 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0308 0.053 1
Mycobacterium tuberculosis Probable UDP-N-acetylmuramate-alanine ligase MurC 0.0933 0.2981 0.2981
Mycobacterium leprae PROBABLE UDP-N-ACETYLGLUCOSAMINE 1-CARBOXYVINYLTRANSFERASE MURA 0.0469 0.1161 0.1161
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylenolpyruvoylglucosamine reductase 0.2721 1 1
Toxoplasma gondii shikimate dehydrogenase substrate binding domain-containing protein 0.0184 0.0043 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0308 0.053 1
Mycobacterium ulcerans UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0653 0.1884 0.1884
Chlamydia trachomatis UDP-N-acetylmuramoylalanine--D-glutamate ligase 0.0765 0.2324 0.2292
Mycobacterium ulcerans UDP-N-acetylmuramoyl-L-alanyl-D-glutamate synthetase 0.0765 0.2324 0.2324
Loa Loa (eye worm) integrin beta-2 0.0378 0.0804 1
Echinococcus multilocularis integrin beta 2 0.028 0.042 0.1926
Chlamydia trachomatis UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--2,6-diaminopimelate ligase 0.0522 0.137 0.1333
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0308 0.053 1
Schistosoma mansoni integrin beta subunit 0.0223 0.0194 0.0891
Treponema pallidum folylpolyglutamate synthetase (folC) 0.0522 0.137 0.0887
Treponema pallidum UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate--D-alanyl-D-alanine ligase (murF) 0.092 0.2931 0.2535
Treponema pallidum UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0653 0.1884 0.1429
Treponema pallidum UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase (murE) 0.092 0.2931 0.2535
Leishmania major folylpolyglutamate synthetase 0.0173 0 0.5
Mycobacterium leprae PROBABLE FOLYLPOLYGLUTAMATE SYNTHASE PROTEIN FOLC (FOLYLPOLY-GAMMA-GLUTAMATE SYNTHETASE) (FPGS) 0.0522 0.137 0.137

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 40 nM Inhibition of very late antigen 4 from HL60 lysate in a protein-based ligand binding assay ChEMBL. 12039570
IC50 (binding) = 40 nM Inhibition of very late antigen 4 from HL60 lysate in a protein-based ligand binding assay ChEMBL. 12039570
IC50 (binding) = 430 nM Inhibition of very late antigen 4 expressed in Jurkat cell line, in a cell-based adhesion assay ChEMBL. 12039570
IC50 (binding) = 430 nM Inhibition of very late antigen 4 expressed in Jurkat cell line, in a cell-based adhesion assay ChEMBL. 12039570
k (ADMET) = 4.4 hr-1 Compound was evaluated for rate of clearance in IPRL (Isolated Perfused Rat Liver) ChEMBL. 12039570

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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