Detailed information for compound 405633

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1135.32 | Formula: C47H74N16O13S2
  • H donors: 14 H acceptors: 12 LogP: -3.9 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 4
  • SMILES: COc1ccc(cc1)C[C@@H]1NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@H](NC1=O)CCCN=C(N)N)C(=O)N)NC(=O)C)[C@H](CC)C)CC(=O)O
  • InChi: 1S/C47H74N16O13S2/c1-5-24(2)37-45(75)63-18-8-11-34(63)44(74)59-28(9-6-16-53-46(49)50)39(69)55-21-35(65)57-31(20-36(66)67)42(72)60-30(19-26-12-14-27(76-4)15-13-26)41(71)58-29(10-7-17-54-47(51)52)40(70)61-32(38(48)68)22-77-78-23-33(43(73)62-37)56-25(3)64/h12-15,24,28-34,37H,5-11,16-23H2,1-4H3,(H2,48,68)(H,55,69)(H,56,64)(H,57,65)(H,58,71)(H,59,74)(H,60,72)(H,61,70)(H,62,73)(H,66,67)(H4,49,50,53)(H4,51,52,54)/t24-,28+,29+,30-,31+,32+,33+,34-,37+/m0/s1
  • InChiKey: LOTOEFNCKZSRAC-KRXLGYHTSA-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
Homo sapiens integrin, alpha 5 (fibronectin receptor, alpha polypeptide) References
Homo sapiens integrin, alpha V References
Homo sapiens integrin, beta 3 (platelet glycoprotein IIIa, antigen CD61) References
Homo sapiens integrin, beta 5 Starlite/ChEMBL References
Homo sapiens integrin, alpha 2b (platelet glycoprotein IIb of IIb/IIIa complex, antigen CD41) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum IPR013513,Integrin alpha chain, C-terminal cytoplasmic region,domain-containing Get druggable targets OG5_129341 All targets in OG5_129341
Echinococcus granulosus integrin alpha 3 Get druggable targets OG5_129341 All targets in OG5_129341
Echinococcus multilocularis integrin alpha 3 Get druggable targets OG5_129341 All targets in OG5_129341
Schistosoma mansoni integrin alpha Get druggable targets OG5_129341 All targets in OG5_129341
Brugia malayi Integrin beta pat-3 precursor 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 alpha pat-2 Get druggable targets OG5_129341 All targets in OG5_129341
Brugia malayi Integrin alpha pat-2 precursor Get druggable targets OG5_129341 All targets in OG5_129341
Schistosoma japonicum Integrin beta-PS precursor, putative 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 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
Echinococcus granulosus integrin beta 2 Get druggable targets OG5_127959 All targets in OG5_127959
Schistosoma japonicum ko:K06476 integrin alpha 2B, putative Get druggable targets OG5_129341 All targets in OG5_129341
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129341 All targets in OG5_129341
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129341 All targets in OG5_129341
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 ps integrin, alpha V 1002 aa 908 aa 22.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus intermediate filament protein 0.0053 0.0232 0.0317
Echinococcus multilocularis integrin beta 2 0.0882 0.7319 1
Echinococcus multilocularis integrin alpha 3 0.0472 0.3815 0.5212
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0227 0.1721 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.0328 0.0328
Mycobacterium tuberculosis Probable lipase LipE 0.0035 0.0087 0.002
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0039 0.0118 1
Loa Loa (eye worm) TAR-binding protein 0.0064 0.0328 0.0328
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.0087 0.0118
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0087 0.0063
Entamoeba histolytica hypothetical protein 0.0042 0.0142 1
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0087 1
Schistosoma mansoni hypothetical protein 0.0042 0.0142 0.0134
Loa Loa (eye worm) hypothetical protein 0.0052 0.0224 0.0224
Entamoeba histolytica hypothetical protein 0.0042 0.0142 1
Schistosoma mansoni hypothetical protein 0.0197 0.147 0.2472
Loa Loa (eye worm) hypothetical protein 0.0144 0.1011 0.1011
Echinococcus granulosus lamin 0.0053 0.0232 0.0317
Loa Loa (eye worm) transcription factor SMAD2 0.0139 0.0972 0.0972
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.0034 0.5
Schistosoma mansoni inositol monophosphatase 0.0039 0.0118 0.0093
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0328 0.0462
Echinococcus granulosus integrin beta 2 0.0882 0.7319 1
Echinococcus granulosus tar DNA binding protein 0.0064 0.0328 0.0448
Loa Loa (eye worm) hypothetical protein 0.0033 0.0065 0.0065
Entamoeba histolytica hypothetical protein 0.0042 0.0142 1
Schistosoma mansoni hypothetical protein 0.0132 0.0914 0.1493
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0039 0.0118 1
Schistosoma mansoni integrin alpha-ps 0.0144 0.1011 0.1664
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0332 0.2622 0.2605
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.0328 0.0305
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.0198 0.0175
Mycobacterium leprae Probable lipase LipE 0.0035 0.0087 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0198 0.0271
Schistosoma mansoni integrin beta subunit 0.0698 0.5748 1
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0028 0.0024 0.0024
Echinococcus granulosus inositol monophosphatase 1 0.0039 0.0118 0.0162
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0198 0.0271
Echinococcus multilocularis integrin alpha ps 0.0276 0.2141 0.2925
Schistosoma mansoni lamin 0.0053 0.0232 0.0293
Schistosoma mansoni lamin 0.0053 0.0232 0.0293
Loa Loa (eye worm) hypothetical protein 0.0048 0.0196 0.0196
Echinococcus multilocularis integrin alpha ps 0.0132 0.0914 0.1248
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0328 0.0462
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0042 0.0142 0.0193
Trichomonas vaginalis inositol monophosphatase, putative 0.0039 0.0118 1
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0035 0.0087 0.002
Loa Loa (eye worm) hypothetical protein 0.0053 0.0232 0.0232
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0118 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0139 0.0972 0.0972
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0196 0.0196
Loa Loa (eye worm) hypothetical protein 0.0035 0.0087 0.0087
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0198 0.0234
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0118 1
Echinococcus multilocularis lamin dm0 0.0053 0.0232 0.0317
Loa Loa (eye worm) hypothetical protein 0.0035 0.0087 0.0087
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0328 0.0462
Schistosoma mansoni integrin alpha-ps 0.0276 0.2141 0.3653
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.0198 0.0198
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0118 1
Mycobacterium tuberculosis Probable esterase LipL 0.0035 0.0087 0.002
Mycobacterium tuberculosis Conserved protein 0.0035 0.0087 0.002
Loa Loa (eye worm) beta-lactamase 0.0035 0.0087 0.0087
Schistosoma mansoni intermediate filament proteins 0.0053 0.0232 0.0293
Brugia malayi Integrin alpha pat-2 precursor 0.0616 0.5043 0.5031
Echinococcus granulosus integrin alpha ps 0.0132 0.0914 0.1248
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0196 0.0173
Schistosoma mansoni hypothetical protein 0.0197 0.147 0.2472
Brugia malayi MH2 domain containing protein 0.0139 0.0972 0.095
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0198 0.0271
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0.0118 1
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0039 0.0118 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0087 0.6225
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0198 0.0234
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0035 0.0087 0.002
Entamoeba histolytica hypothetical protein 0.0042 0.0142 1
Toxoplasma gondii ABC1 family protein 0.0035 0.0087 0.6225
Echinococcus granulosus integrin alpha 3 0.0472 0.3815 0.5212
Loa Loa (eye worm) hypothetical protein 0.0035 0.0087 0.0087
Loa Loa (eye worm) hypothetical protein 0.0035 0.0087 0.0087
Schistosoma mansoni inositol monophosphatase 0.0039 0.0118 0.0093
Echinococcus granulosus integrin alpha ps 0.0276 0.2141 0.2925
Loa Loa (eye worm) hypothetical protein 0.0184 0.1355 0.1355
Loa Loa (eye worm) hypothetical protein 0.0035 0.0087 0.0087
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0198 0.0271
Echinococcus multilocularis tar DNA binding protein 0.0064 0.0328 0.0448
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0087 0.0087
Brugia malayi intermediate filament protein 0.0053 0.0232 0.0209
Loa Loa (eye worm) hypothetical protein 0.0483 0.3913 0.3913
Echinococcus multilocularis geminin 0.0197 0.147 0.2008
Echinococcus multilocularis inositol monophosphatase 1 0.0039 0.0118 0.0162
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.0087 0.0118
Loa Loa (eye worm) hypothetical protein 0.0332 0.2622 0.2622
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0087 0.6225
Loa Loa (eye worm) hypothetical protein 0.0132 0.0914 0.0914
Loa Loa (eye worm) RNA binding protein 0.0064 0.0328 0.0328
Onchocerca volvulus 0.0053 0.0232 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0198 0.0234
Loa Loa (eye worm) hypothetical protein 0.034 0.2685 0.2685
Mycobacterium tuberculosis Conserved protein 0.0035 0.0087 0.002
Brugia malayi hypothetical protein 0.0042 0.0142 0.0118
Echinococcus granulosus geminin 0.0197 0.147 0.2008
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0328 0.0462
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0118 1
Echinococcus multilocularis lamin 0.0053 0.0232 0.0317
Brugia malayi hypothetical protein 0.0184 0.1355 0.1334
Brugia malayi Kelch motif family protein 0.0184 0.1355 0.1334
Trypanosoma brucei hypothetical protein, conserved 0.0035 0.0087 0.6225
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0328 0.0462
Mycobacterium tuberculosis Conserved protein 0.0035 0.0087 0.002
Brugia malayi RNA binding protein 0.0064 0.0328 0.0305
Schistosoma mansoni transcription factor LCR-F1 0.0042 0.0142 0.0134
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0196 0.0173
Echinococcus multilocularis integrin alpha ps 0.0276 0.2141 0.2925
Loa Loa (eye worm) hypothetical protein 0.0029 0.0034 0.0034
Brugia malayi beta-lactamase family protein 0.0035 0.0087 0.0063
Brugia malayi hypothetical protein 0.0029 0.0034 0.0011
Echinococcus multilocularis musashi 0.0053 0.0232 0.0317
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0087 0.0037
Brugia malayi beta-lactamase family protein 0.0035 0.0087 0.0063
Echinococcus granulosus lamin dm0 0.0053 0.0232 0.0317
Mycobacterium tuberculosis Probable lipase LipD 0.0035 0.0087 0.002
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0087 0.0037
Brugia malayi Intermediate filament tail domain containing protein 0.0053 0.0232 0.0209
Brugia malayi beta-lactamase 0.0035 0.0087 0.0063
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0035 0.0087 0.002
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0065 0.0042
Loa Loa (eye worm) hypothetical protein 0.0035 0.0087 0.0087
Leishmania major hypothetical protein, conserved 0.0035 0.0087 0.6225
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0053 0.0232 0.0232
Mycobacterium leprae conserved hypothetical protein 0.0035 0.0087 1
Onchocerca volvulus 0.0053 0.0232 1
Loa Loa (eye worm) integrin beta-2 0.1196 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.0034 0.5
Loa Loa (eye worm) inositol-1 0.0039 0.0118 0.0118
Loa Loa (eye worm) kelch domain-containing protein family protein 0.0184 0.1355 0.1355
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0042 0.0142 0.0193
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0.0118 1
Schistosoma mansoni integrin alpha 0.0616 0.5043 0.8759
Mycobacterium tuberculosis Probable hydrolase 0.0035 0.0087 0.002
Loa Loa (eye worm) intermediate filament protein 0.0053 0.0232 0.0232
Brugia malayi TAR-binding protein 0.0064 0.0328 0.0305
Loa Loa (eye worm) integrin alpha pat-2 0.0816 0.6752 0.6752
Brugia malayi Inositol-1 0.0039 0.0118 0.0095

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.003 uM Binding affinity against integrin alpha 2b-beta 3 in enzyme linked immunosorbent assay (ELISA) ChEMBL. 7507165
IC50 (binding) = 0.003 uM Binding affinity against integrin alpha 2b-beta 3 in enzyme linked immunosorbent assay (ELISA) ChEMBL. 7507165
IC50 (functional) = 0.17 uM Inhibition of 10 uM ADP induced platelet aggregation in human platelet rich citrated plasma (PRP) ChEMBL. 7507165
IC50 (functional) = 0.17 uM Inhibition of 10 uM ADP induced platelet aggregation in human platelet rich citrated plasma (PRP) ChEMBL. 7507165
IC50 (binding) = 4.3 uM Binding affinity against integrin alpha5-beta1 in enzyme linked immunosorbent assay (ELISA) ChEMBL. 7507165
IC50 (binding) = 4.3 uM Binding affinity against integrin alpha5-beta1 in enzyme linked immunosorbent assay (ELISA) ChEMBL. 7507165
IC50 (binding) = 5.8 uM Binding affinity against integrin alpha V-beta5 in enzyme linked immunosorbent assay (ELISA) ChEMBL. 7507165
IC50 (binding) = 5.8 uM Binding affinity against integrin alpha V-beta5 in enzyme linked immunosorbent assay (ELISA) ChEMBL. 7507165

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 7507165

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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