Detailed information for compound 1773961

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 534.628 | Formula: C24H34N6O6S
  • H donors: 3 H acceptors: 7 LogP: 2.99 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCNc1ncc(c(n1)N[C@H](C(=O)O)Cc1ccc(cc1)OC(=O)N1CCCC1)N(S(=O)(=O)C)C(C)C
  • InChi: 1S/C24H34N6O6S/c1-5-25-23-26-15-20(30(16(2)3)37(4,34)35)21(28-23)27-19(22(31)32)14-17-8-10-18(11-9-17)36-24(33)29-12-6-7-13-29/h8-11,15-16,19H,5-7,12-14H2,1-4H3,(H,31,32)(H2,25,26,27,28)/t19-/m0/s1
  • InChiKey: YKUCCSWXXBJAOL-IBGZPJMESA-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, beta 1 (fibronectin receptor, beta polypeptide, antigen CD29 includes MDF2, MSK12) Starlite/ChEMBL References
Homo sapiens integrin, alpha 4 (antigen CD49D, alpha 4 subunit of VLA-4 receptor) 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
Echinococcus multilocularis 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-3 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 Integrin beta-PS 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
Schistosoma mansoni integrin beta subunit 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

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
Schistosoma mansoni phosphoglycerate mutase 0.0153 0.0024 0.0012
Plasmodium falciparum plasmepsin VII 0.0545 0.0315 1
Trypanosoma cruzi glycerolphosphate mutase, putative 0.0153 0.0024 0.0036
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0241 0.0089 0.0098
Plasmodium falciparum plasmepsin I 0.0545 0.0315 1
Loa Loa (eye worm) hypothetical protein 0.0153 0.0024 0.0036
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0137 0.0012 0.0187
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.3877 0.279 0.4179
Plasmodium falciparum plasmepsin III 0.0545 0.0315 1
Plasmodium vivax aspartyl protease, putative 0.0545 0.0315 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0241 0.0089 0.1947
Trypanosoma cruzi phosphoglycerate mutase family member 5, putative 0.0153 0.0024 0.0036
Giardia lamblia Hypothetical protein 0.5363 0.3894 1
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0153 0.0024 0.0391
Loa Loa (eye worm) integrin beta-2 0.0714 0.0441 0.0661
Mycobacterium tuberculosis Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.0153 0.0024 0.5
Trypanosoma cruzi Histidine phosphatase superfamily (branch 1), putative 0.0153 0.0024 0.0036
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0545 0.0315 0.0439
Plasmodium vivax aspartyl protease, putative 0.0545 0.0315 1
Trichomonas vaginalis conserved hypothetical protein 0.0153 0.0024 0.0391
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0363 0.0179 0.0431
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.043 0.0229 0.5164
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0545 0.0315 0.0303
Trypanosoma cruzi phosphoglycerate mutase, putative 0.0153 0.0024 0.0036
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.043 0.0229 0.7173
Mycobacterium leprae Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.0153 0.0024 0.5
Loa Loa (eye worm) hypothetical protein 0.5209 0.378 0.5675
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0182 0.0045 0.0943
Entamoeba histolytica phosphoglycerate mutase family protein. putative 0.0153 0.0024 0.0031
Trypanosoma cruzi Histidine phosphatase superfamily (branch 1), putative 0.0153 0.0024 0.0036
Chlamydia trachomatis 2,3-bisphosphoglycerate-dependent phosphoglycerate mutase 0.0153 0.0024 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.9087 0.666 1
Loa Loa (eye worm) hypothetical protein 0.0545 0.0315 0.0473
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0545 0.0315 1
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0545 0.0315 0.0473
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0545 0.0315 0.0303
Toxoplasma gondii aspartyl protease ASP3 0.0545 0.0315 1
Plasmodium falciparum plasmepsin X 0.0545 0.0315 1
Mycobacterium tuberculosis Conserved protein 0.0153 0.0024 0.5
Loa Loa (eye worm) hypothetical protein 0.0153 0.0024 0.0036
Mycobacterium ulcerans hypothetical protein 0.5363 0.3894 1
Loa Loa (eye worm) hypothetical protein 0.0545 0.0315 0.0473
Echinococcus granulosus 6 phosphofructo 2 kinase:fructose 2 0.9087 0.666 1
Plasmodium falciparum plasmepsin VIII, putative 0.0545 0.0315 1
Echinococcus multilocularis tyrosine protein kinase ABL1 0.1126 0.0746 0.1089
Brugia malayi phosphoglycerate mutase family protein 0.0153 0.0024 0.0458
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0545 0.0315 1
Brugia malayi Pepsin A precursor 0.0545 0.0315 0.7126
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatas, putative 0.0153 0.0024 0.0036
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0545 0.0315 0.0303
Mycobacterium tuberculosis Possible hydrolase MutT1 0.0153 0.0024 0.5
Trypanosoma cruzi Histidine phosphatase superfamily (branch 1), putative 0.0153 0.0024 0.0036
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.043 0.0229 0.0344
Plasmodium vivax plasmepsin IV, putative 0.0545 0.0315 1
Schistosoma mansoni hypothetical protein 0.0153 0.0024 0.0012
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0545 0.0315 0.0303
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0545 0.0315 0.0303
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0612 0.0364 0.0513
Schistosoma mansoni cathepsin D (A01 family) 0.0545 0.0315 0.0303
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0327 0.0152 0.4636
Schistosoma mansoni hypothetical protein 0.0153 0.0024 0.0012
Mycobacterium leprae probable isochorismate synthase EntC 0.0153 0.0024 0.5
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.043 0.0229 0.0344
Loa Loa (eye worm) aspartyl protease 6 0.0545 0.0315 0.0473
Mycobacterium tuberculosis Conserved protein 0.0153 0.0024 0.5
Loa Loa (eye worm) hypothetical protein 0.0545 0.0315 0.0473
Loa Loa (eye worm) hypothetical protein 0.0153 0.0024 0.0036
Plasmodium falciparum plasmepsin II 0.0545 0.0315 1
Onchocerca volvulus 0.9087 0.666 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.9087 0.666 1
Loa Loa (eye worm) phosphoglycerate mutase 0.0153 0.0024 0.0036
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.9087 0.666 1
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatas, putative 0.0153 0.0024 0.0018
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0153 0.0024 0.0391
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0545 0.0315 0.0439
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.5363 0.3894 1
Mycobacterium leprae Possible phosphoglycerate mutase 0.0153 0.0024 0.5
Trypanosoma brucei Histidine phosphatase superfamily (branch 1), putative 0.0153 0.0024 0.0018
Trypanosoma cruzi Histidine phosphatase superfamily (branch 1), putative 0.0153 0.0024 0.0036
Toxoplasma gondii eukaryotic aspartyl protease superfamily protein 0.0545 0.0315 1
Mycobacterium leprae conserved hypothetical protein 0.0153 0.0024 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.3877 0.279 0.4189
Mycobacterium tuberculosis Possible phosphoglycerate mutase Gpm2 (phosphoglyceromutase) (PGAM) (BPG-dependent PGAM) 0.0153 0.0024 0.5
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0153 0.0024 0.0391
Trypanosoma brucei phosphoglycerate mutase, putative 0.0153 0.0024 0.0018
Trypanosoma cruzi glycerolphosphate mutase, putative 0.0153 0.0024 0.0036
Plasmodium falciparum plasmepsin IX 0.0545 0.0315 1
Brugia malayi aspartic protease BmAsp-1, identical 0.0545 0.0315 0.7126
Brugia malayi UBASH3A protein homolog 0.0153 0.0024 0.0458
Echinococcus granulosus tyrosine protein kinase ABL1 0.1126 0.0746 0.1089
Entamoeba histolytica hypothetical protein 0.0363 0.0179 0.0431
Onchocerca volvulus 0.0545 0.0315 0.0439
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.9087 0.666 1
Treponema pallidum phosphoglyceromutase 0.0153 0.0024 0.5
Loa Loa (eye worm) hypothetical protein 0.0153 0.0024 0.0036
Trypanosoma cruzi Histidine phosphatase superfamily (branch 1), putative 0.0153 0.0024 0.0036
Loa Loa (eye worm) phosphatidylinositol 3 0.0545 0.0314 0.0472
Brugia malayi hypothetical protein 0.0545 0.0315 0.7126
Plasmodium vivax plasmepsin V, putative 0.0545 0.0315 1
Brugia malayi phosphoglycerate mutase family protein 0.0153 0.0024 0.0458
Echinococcus multilocularis tyrosine protein kinase Abl 0.0464 0.0254 0.0347
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.3877 0.279 0.4169
Mycobacterium tuberculosis Glucosyl-3-phosphoglycerate phosphatase GpgP 0.0153 0.0024 0.5
Plasmodium falciparum plasmepsin VI 0.0545 0.0315 1
Trypanosoma brucei Histidine phosphatase superfamily (branch 1), putative 0.0153 0.0024 0.0018
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0241 0.0089 0.0098
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0153 0.0024 0.0391
Trypanosoma cruzi phosphoglycerate mutase, putative 0.0153 0.0024 0.0036
Schistosoma mansoni integrin beta subunit 0.049 0.0274 0.0262
Brugia malayi Integrin beta pat-3 precursor 0.0714 0.0441 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0327 0.0152 0.4636
Mycobacterium leprae conserved hypothetical protein 0.0153 0.0024 0.5
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0545 0.0315 0.0303
Loa Loa (eye worm) kelch domain-containing protein family protein 0.0126 0.0004 0.0005
Brugia malayi hypothetical protein 0.0545 0.0315 0.7126
Loa Loa (eye worm) aspartic protease BmAsp-1 0.0545 0.0315 0.0473
Plasmodium falciparum plasmepsin V 0.0545 0.0315 1
Schistosoma mansoni hypothetical protein 0.0153 0.0024 0.0012
Onchocerca volvulus 0.0545 0.0315 0.0439
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.9087 0.666 1
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.0153 0.0024 0.0031
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0414 0.0217 0.053
Plasmodium vivax aspartyl protease, putative 0.0545 0.0315 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.3877 0.279 0.4189
Mycobacterium tuberculosis Conserved hypothetical protein 0.0153 0.0024 0.5
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0153 0.0024 0.0391
Plasmodium vivax aspartyl proteinase, putative 0.0545 0.0315 1
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.043 0.0229 0.7173
Schistosoma mansoni hypothetical protein 0.0153 0.0024 0.0012
Schistosoma mansoni cathepsin D (A01 family) 0.0545 0.0315 0.0303
Toxoplasma gondii aspartyl protease 0.0545 0.0315 1
Mycobacterium tuberculosis PE-PGRS family protein PE_PGRS11 0.0153 0.0024 0.5
Trypanosoma cruzi phosphoglycerate mutase family member 5, putative 0.0153 0.0024 0.0036
Loa Loa (eye worm) hypothetical protein 0.9087 0.666 1
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE 1 GPM1 (PHOSPHOGLYCEROMUTASE) (PGAM) (BPG-DEPENDENT PGAM) 0.0153 0.0024 0.5
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.043 0.0229 0.056
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.8933 0.6546 0.9829
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0545 0.0315 0.0303
Trypanosoma brucei glycerolphosphate mutase, putative 0.0153 0.0024 0.0018
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.0153 0.0024 0.0031
Trypanosoma brucei Histidine phosphatase superfamily (branch 1), putative 0.0153 0.0024 0.0018
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0612 0.0364 0.0353
Echinococcus granulosus integrin beta 2 0.0616 0.0368 0.0518
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatas, putative 0.0153 0.0024 0.0036
Plasmodium vivax aspartyl proteinase, putative 0.0545 0.0315 1
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0137 0.0012 0.0018
Brugia malayi Tyrosine-protein kinase abl-1 0.0678 0.0413 0.938
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE (PHOSPHOGLYCEROMUTASE) 0.0153 0.0024 0.5
Schistosoma mansoni hypothetical protein 0.0153 0.0024 0.0012
Mycobacterium tuberculosis Probable conserved lipoprotein LpqD 0.0153 0.0024 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.8933 0.6546 0.9828
Trypanosoma brucei Serine/threonine-protein phosphatase PGAM5, mitochondrial, putative 0.0153 0.0024 0.0018
Toxoplasma gondii aspartyl protease ASP1 0.0545 0.0315 1
Trypanosoma brucei phosphoglycerate mutase protein, putative 0.0153 0.0024 0.0018
Loa Loa (eye worm) TK/ABL protein kinase 0.1126 0.0746 0.112
Trypanosoma cruzi phosphoglycerate mutase protein, putative 0.0153 0.0024 0.0036
Schistosoma mansoni integrin alpha-4 0.0472 0.026 0.0249
Brugia malayi aspartic protease BmAsp-2, identical 0.0545 0.0315 0.7126
Loa Loa (eye worm) hypothetical protein 0.0241 0.0089 0.0133
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.043 0.0229 0.7173
Trypanosoma cruzi phosphoglycerate mutase protein, putative 0.0153 0.0024 0.0036
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0173 0.0039 0.0069
Giardia lamblia Hypothetical protein 0.5363 0.3894 1
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.8933 0.6546 0.9829
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0545 0.0315 0.0303
Schistosoma mansoni 6-phosphofructokinase 0.9087 0.666 0.6656
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0545 0.0315 0.0303
Brugia malayi Tyrosine-protein kinase abl-1 0.0464 0.0254 0.5733
Loa Loa (eye worm) hypothetical protein 0.0126 0.0004 0.0005
Trichomonas vaginalis conserved hypothetical protein 0.0153 0.0024 0.0391
Loa Loa (eye worm) hypothetical protein 0.0189 0.005 0.0075
Brugia malayi Eukaryotic aspartyl protease family protein 0.0545 0.0315 0.7126
Schistosoma mansoni phosphoglycerate mutase 0.0153 0.0024 0.0012
Mycobacterium leprae POSSIBLE HYDROLASE MUTT1 0.0153 0.0024 0.5
Mycobacterium leprae conserved hypothetical protein 0.0153 0.0024 0.5
Schistosoma mansoni hypothetical protein 0.0153 0.0024 0.0012
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.8933 0.6546 0.9829
Loa Loa (eye worm) hypothetical protein 0.8933 0.6546 0.9829
Schistosoma mansoni tyrosine kinase 0.111 0.0734 0.0723
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.5363 0.3894 1
Loa Loa (eye worm) hypothetical protein 0.0432 0.0231 0.0346
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0612 0.0364 0.0513
Echinococcus multilocularis integrin beta 2 0.0616 0.0368 0.0518
Plasmodium falciparum plasmepsin IV 0.0545 0.0315 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.0233 uM Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin ChEMBL. 23777782
IC50 (binding) = 4.8222 uM Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin ChEMBL. 23777782

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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