Detailed information for compound 1744018

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1380.61 | Formula: C54H93N25O14S2
  • H donors: 22 H acceptors: 15 LogP: -12.47 Rotable bonds: 21
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](N)CCC/N=C(\NC(=O)[C@@H](C2(SSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC1=O)C(C)C)CCCN=C(N)N)C(=O)N[C@H](C(=O)O)CCCN=C(N)N)CCCCC2)N)/N)Cc1nc[nH]c1
  • InChi: 1S/C54H93N25O14S2/c1-27(2)39-47(90)75-31(12-8-17-66-51(59)60)43(86)77-35(46(89)76-32(49(92)93)13-9-18-67-52(61)62)25-94-95-54(14-4-3-5-15-54)40(56)48(91)79-53(63)68-19-6-10-29(55)41(84)69-23-36(80)72-33(20-28-22-64-26-71-28)44(87)74-30(11-7-16-65-50(57)58)42(85)70-24-37(81)73-34(21-38(82)83)45(88)78-39/h22,26-27,29-35,39-40H,3-21,23-25,55-56H2,1-2H3,(H,64,71)(H,69,84)(H,70,85)(H,72,80)(H,73,81)(H,74,87)(H,75,90)(H,76,89)(H,77,86)(H,78,88)(H,82,83)(H,92,93)(H4,57,58,65)(H4,59,60,66)(H4,61,62,67)(H3,63,68,79,91)/t29-,30-,31-,32-,33+,34-,35-,39+,40-/m0/s1
  • InChiKey: IDLRLZKYIBXZJD-LVJKMVEISA-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 2b (platelet glycoprotein IIb of IIb/IIIa complex, antigen CD41) Starlite/ChEMBL References
Homo sapiens integrin, beta 1 (fibronectin receptor, beta polypeptide, antigen CD29 includes MDF2, MSK12) Starlite/ChEMBL References
Homo sapiens integrin, alpha V References
Homo sapiens integrin, beta 5 Starlite/ChEMBL References
Homo sapiens integrin, beta 3 (platelet glycoprotein IIIa, antigen CD61) References
Homo sapiens integrin, alpha 5 (fibronectin receptor, alpha polypeptide) References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129341 All targets in OG5_129341
Schistosoma japonicum ko:K06464 integrin beta 2, putative Get druggable targets OG5_127959 All targets in OG5_127959
Echinococcus multilocularis integrin alpha 3 Get druggable targets OG5_129341 All targets in OG5_129341
Schistosoma japonicum Integrin beta-3 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129341 All targets in OG5_129341
Echinococcus granulosus integrin beta 2 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
Brugia malayi Integrin alpha pat-2 precursor Get druggable targets OG5_129341 All targets in OG5_129341
Schistosoma japonicum ko:K06476 integrin alpha 2B, putative Get druggable targets OG5_129341 All targets in OG5_129341
Schistosoma japonicum IPR013513,Integrin alpha chain, C-terminal cytoplasmic region,domain-containing Get druggable targets OG5_129341 All targets in OG5_129341
Schistosoma mansoni integrin beta subunit 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
Loa Loa (eye worm) integrin alpha pat-2 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
Brugia malayi Integrin beta pat-3 precursor Get druggable targets OG5_127959 All targets in OG5_127959
Schistosoma mansoni integrin alpha Get druggable targets OG5_129341 All targets in OG5_129341
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
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0598 0.4538 0.5
Echinococcus multilocularis integrin alpha ps 0.0132 0.0285 0.0207
Leishmania major peptidylprolyl isomerase-like protein 0.0598 0.4538 0.5
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0598 0.4538 0.5
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0332 0.2112 0.2
Loa Loa (eye worm) FKBP5 protein 0.0598 0.4538 0.4538
Echinococcus multilocularis integrin alpha ps 0.0276 0.1598 0.2084
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0598 0.4538 0.5
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0598 0.4538 0.6288
Echinococcus multilocularis integrin beta 2 0.0882 0.7134 1
Schistosoma mansoni integrin alpha-ps 0.0144 0.039 0.029
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0598 0.4538 0.5
Schistosoma mansoni integrin alpha-ps 0.0276 0.1598 0.2607
Loa Loa (eye worm) hypothetical protein 0.0184 0.0757 0.0757
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0598 0.4538 0.6288
Schistosoma mansoni integrin alpha 0.0616 0.47 0.8554
Echinococcus multilocularis integrin alpha ps 0.0276 0.1598 0.2084
Loa Loa (eye worm) integrin alpha pat-2 0.0816 0.6527 0.6527
Echinococcus multilocularis integrin alpha 3 0.0472 0.3388 0.4643
Echinococcus granulosus integrin alpha 3 0.0472 0.3388 0.4643
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0598 0.4538 0.446
Brugia malayi hypothetical protein 0.0184 0.0757 0.0625
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0598 0.4538 0.5
Loa Loa (eye worm) hypothetical protein 0.0483 0.3492 0.3492
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0598 0.4538 0.5
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0598 0.4538 0.5
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0598 0.4538 0.6288
Trichomonas vaginalis fk506-binding protein, putative 0.0598 0.4538 1
Brugia malayi Integrin alpha pat-2 precursor 0.0616 0.47 0.4625
Brugia malayi Kelch motif family protein 0.0184 0.0757 0.0625
Schistosoma mansoni immunophilin 0.0598 0.4538 0.8243
Schistosoma mansoni hypothetical protein 0.0132 0.0285 0.0091
Loa Loa (eye worm) integrin beta-2 0.1196 1 1
Leishmania major fk506-binding protein 1-like protein 0.0598 0.4538 0.5
Loa Loa (eye worm) hypothetical protein 0.0144 0.039 0.039
Echinococcus granulosus integrin beta 2 0.0882 0.7134 1
Trichomonas vaginalis immunophilin, putative 0.0598 0.4538 1
Loa Loa (eye worm) kelch domain-containing protein family protein 0.0184 0.0757 0.0757
Echinococcus multilocularis fk506 binding protein 0.0598 0.4538 0.6288
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0516 0.3786 0.5213
Loa Loa (eye worm) hypothetical protein 0.0332 0.2112 0.2112
Loa Loa (eye worm) hypothetical protein 0.0516 0.3786 0.3786
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0598 0.4538 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0598 0.4538 0.5
Schistosoma mansoni immunophilin 0.0598 0.4538 0.8243
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0598 0.4538 0.4538
Loa Loa (eye worm) hypothetical protein 0.0132 0.0285 0.0285
Echinococcus granulosus integrin alpha ps 0.0276 0.1598 0.2084
Echinococcus granulosus integrin alpha ps 0.0132 0.0285 0.0207
Loa Loa (eye worm) hypothetical protein 0.034 0.2179 0.2179
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0598 0.4538 0.5
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0116 0.014 0.014
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0598 0.4538 0.5
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0516 0.3786 0.5213
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0598 0.4538 0.5
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0598 0.4538 0.5
Schistosoma mansoni integrin beta subunit 0.0698 0.5454 1
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0598 0.4538 0.5
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0598 0.4538 0.5
Schistosoma mansoni immunophilin 0.0516 0.3786 0.6803
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0598 0.4538 0.8243
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0598 0.4538 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0598 0.4538 0.446

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.15 uM Binding affinity against integrin alpha 2b-beta 3 in enzyme linked immunosorbent assay (ELISA) ChEMBL. 7507165
IC50 (functional) = 0.69 uM Inhibition of 10 uM ADP induced platelet aggregation in human platelet rich citrated plasma (PRP) ChEMBL. 7507165
IC50 (binding) = 2 uM Binding affinity against integrin alpha V-beta5 in enzyme linked immunosorbent assay (ELISA) ChEMBL. 7507165
IC50 (binding) = 2.3 uM Binding affinity against integrin alpha5-beta1 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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