Detailed information for compound 160052

Basic information

Technical information
  • TDR Targets ID: 160052
  • Name: 7-[(5-carbamimidoyl-1H-indole-2-carbonyl)amin o]-3-phenylheptanoic acid
  • MW: 406.478 | Formula: C23H26N4O3
  • H donors: 4 H acceptors: 3 LogP: 3.13 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CC(c1ccccc1)CCCCNC(=O)c1cc2c([nH]1)ccc(c2)C(=N)N
  • InChi: 1S/C23H26N4O3/c24-22(25)17-9-10-19-18(12-17)13-20(27-19)23(30)26-11-5-4-8-16(14-21(28)29)15-6-2-1-3-7-15/h1-3,6-7,9-10,12-13,16,27H,4-5,8,11,14H2,(H3,24,25)(H,26,30)(H,28,29)
  • InChiKey: OSYQXOPSFUKBRP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 7-[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]-3-phenyl-heptanoic acid
  • 7-[[(5-carbamimidoyl-1H-indol-2-yl)-oxomethyl]amino]-3-phenylheptanoic acid
  • 7-[(5-carbamimidoyl-1H-indol-2-yl)carbonylamino]-3-phenyl-heptanoic acid
  • 7-[(5-amidino-1H-indole-2-carbonyl)amino]-3-phenyl-enanthic acid
  • 7-[(5-carbamimidoyl1H-indole-2-carbonyl)amino]-3-phenylheptanoic acid
  • 7-[(5-carbamimidoyl1H-indole-2-carbonyl)amino]-3-phenyl-heptanoic acid
  • 7-[(5-amidino1H-indole-2-carbonyl)amino]-3-phenyl-enanthic acid

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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) integrin alpha pat-2 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 alpha pat-2 precursor 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
Loa Loa (eye worm) hypothetical protein 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 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
Schistosoma japonicum IPR013513,Integrin alpha chain, C-terminal cytoplasmic region,domain-containing Get druggable targets OG5_129341 All targets in OG5_129341
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Immunoglobulin I-set domain containing protein 0.0114 0.0723 0.0653
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0069 0.0075 0.5
Echinococcus multilocularis integrin alpha ps 0.0083 0.0277 0.0277
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.0763 1 1
Echinococcus multilocularis fibroblast growth factor receptor 4 0.0106 0.0603 0.0603
Schistosoma mansoni tyrosine kinase 0.0231 0.2402 0.2345
Loa Loa (eye worm) TK/INSR protein kinase 0.0142 0.1125 0.1125
Loa Loa (eye worm) hypothetical protein 0.0069 0.0075 0.0075
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0069 0.0075 0.0075
Echinococcus multilocularis basic fibroblast growth factor receptor 1 A 0.0106 0.0603 0.0603
Onchocerca volvulus 0.0315 0.3602 0.9468
Loa Loa (eye worm) TK/EGFR protein kinase 0.0438 0.5359 0.5359
Schistosoma mansoni integrin alpha-ps 0.0083 0.0277 0.0204
Schistosoma mansoni tyrosine kinase 0.0231 0.2402 0.2345
Chlamydia trachomatis protoporphyrinogen oxidase 0.0522 0.6549 0.5
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0142 0.1125 0.1125
Plasmodium falciparum protoporphyrinogen oxidase 0.0069 0.0075 0.5
Schistosoma mansoni fructose-16-bisphosphatase-related 0.0763 1 1
Echinococcus granulosus integrin alpha ps 0.0083 0.0277 0.0277
Trypanosoma brucei fructose-1,6-bisphosphatase 0.0763 1 1
Brugia malayi Integrin alpha cytoplasmic region family protein 0.014 0.109 0.1023
Echinococcus multilocularis 0.0069 0.0075 0.0075
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0376 0.4465 0.4465
Toxoplasma gondii fructose-bisphospatase II 0.0763 1 1
Brugia malayi Furin-like cysteine rich region family protein 0.0438 0.5359 0.5324
Brugia malayi Integrin alpha pat-2 precursor 0.0185 0.1733 0.1671
Loa Loa (eye worm) hypothetical protein 0.0069 0.0075 0.0075
Echinococcus multilocularis integrin alpha ps 0.0083 0.0277 0.0277
Schistosoma mansoni integrin alpha 0.0185 0.1733 0.1671
Schistosoma mansoni tyrosine kinase 0.0142 0.1125 0.1058
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0237 0.248 0.248
Schistosoma mansoni tyrosine kinase 0.0231 0.2402 0.2345
Echinococcus granulosus fructose 16 bisphosphatase 1 0.0763 1 1
Echinococcus multilocularis epidermal growth factor receptor 0.0237 0.248 0.248
Echinococcus multilocularis 0.0135 0.102 0.102
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.0763 1 1
Echinococcus granulosus protoporphyrinogen oxidase 0.0453 0.5568 0.5568
Plasmodium vivax hypothetical protein, conserved 0.0069 0.0075 0.5
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0522 0.6549 0.6523
Echinococcus granulosus macrophage colony stimulating factor 1 receptor 0.0406 0.4902 0.4902
Loa Loa (eye worm) TK protein kinase 0.0114 0.0723 0.0723
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0522 0.6549 0.5
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0284 0.315 0.3098
Loa Loa (eye worm) hypothetical protein 0.0069 0.0075 0.0075
Brugia malayi Protein kinase domain containing protein 0.0142 0.1125 0.1058
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0522 0.6549 1
Echinococcus granulosus fibroblast growth factor receptor 4 0.0106 0.0603 0.0603
Echinococcus multilocularis protoporphyrinogen oxidase 0.0522 0.6549 0.6549
Loa Loa (eye worm) hypothetical protein 0.0069 0.0075 0.0075
Onchocerca volvulus Tyrosine kinase homolog 0.0329 0.38 1
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0142 0.1125 0.1125
Leishmania major 0.0763 1 1
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0284 0.315 0.3098
Loa Loa (eye worm) hypothetical protein 0.0069 0.0075 0.0075
Echinococcus multilocularis epidermal growth factor receptor 0.0438 0.5359 0.5359
Schistosoma mansoni tyrosine kinase 0.0237 0.248 0.2423
Schistosoma mansoni tyrosine kinase 0.0106 0.0603 0.0532
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0069 0.0075 0.5
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0069 0.0075 0.5
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0763 1 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.0069 0.0075 0.0075
Schistosoma mansoni tyrosine kinase 0.0142 0.1125 0.1058
Echinococcus granulosus insulin receptor 0.0142 0.1125 0.1125
Echinococcus multilocularis integrin alpha 3 0.0142 0.1117 0.1117
Echinococcus granulosus basic fibroblast growth factor receptor 1 A 0.0106 0.0603 0.0603
Loa Loa (eye worm) hypothetical protein 0.014 0.109 0.109
Echinococcus granulosus epidermal growth factor receptor 0.0237 0.248 0.248
Schistosoma mansoni tyrosine kinase 0.0438 0.5359 0.5324
Loa Loa (eye worm) hypothetical protein 0.0145 0.1166 0.1166
Loa Loa (eye worm) hypothetical protein 0.0069 0.0075 0.0075
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0763 1 1
Echinococcus granulosus integrin alpha 3 0.0142 0.1117 0.1117
Loa Loa (eye worm) hypothetical protein 0.0102 0.055 0.055
Schistosoma mansoni tyrosine kinase 0.0237 0.248 0.2423
Mycobacterium tuberculosis Probable protoporphyrinogen oxidase HemY (protoporphyrinogen-IX oxidase) (protoporphyrinogenase) (PPO) 0.0453 0.5568 1
Plasmodium vivax hypothetical protein, conserved 0.0069 0.0075 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.0069 0.0075 0.0075
Echinococcus multilocularis insulin receptor 0.0142 0.1125 0.1125
Toxoplasma gondii sedoheptulose-1,7-bisphosphatase 0.0284 0.315 0.3098
Echinococcus granulosus epidermal growth factor receptor 0.0438 0.5359 0.5359
Loa Loa (eye worm) integrin alpha pat-2 0.0285 0.3162 0.3162
Toxoplasma gondii fructose-bisphospatase I 0.0284 0.315 0.3098
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0069 0.0075 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0376 0.4465 0.4423

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.46 uM Antagonism of fibrinogen binding to a purified human fibrinogen receptor preparation. ChEMBL. 9288166
IC50 (binding) = 0.46 uM Antagonism of fibrinogen binding to a purified human fibrinogen receptor preparation. ChEMBL. 9288166
IC50 (functional) = 4.9 uM Inhibition of the platelet GPIIb-IIIa receptor measured as ability to attenuate ADP-induced (fibrinogen-mediated) platelet aggregation in human platelet-rich plasma (PRP) ChEMBL. 9288166
IC50 (functional) = 4.9 uM Inhibition of the platelet GPIIb-IIIa receptor measured as ability to attenuate ADP-induced (fibrinogen-mediated) platelet aggregation in human platelet-rich plasma (PRP) ChEMBL. 9288166

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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