Detailed information for compound 1846069

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 998.156 | Formula: C50H68FN13O8
  • H donors: 10 H acceptors: 8 LogP: 1.01 Rotable bonds: 36
    Rule of 5 violations (Lipinski): 3
  • SMILES: NCCC[C@@H](C(=O)CCC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)/C=C/c1ccccc1)C(=O)C)Cc1ccc(cc1)F)Cc1ccc(cc1)NC(=N)N)CC(C)C)CCCN=C(N)N
  • InChi: 1S/C50H68FN13O8/c1-30(2)27-39(46(70)61-38(12-8-26-58-49(54)55)45(69)60-37(11-7-25-52)42(66)22-23-43(53)67)62-47(71)40(28-33-15-20-36(21-16-33)59-50(56)57)63-48(72)41(29-34-13-18-35(51)19-14-34)64(31(3)65)44(68)24-17-32-9-5-4-6-10-32/h4-6,9-10,13-21,24,30,37-41H,7-8,11-12,22-23,25-29,52H2,1-3H3,(H2,53,67)(H,60,69)(H,61,70)(H,62,71)(H,63,72)(H4,54,55,58)(H4,56,57,59)/b24-17+/t37-,38-,39-,40-,41-/m0/s1
  • InChiKey: JTEJJGFXIMMUBJ-VXHQKAJKSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens coagulation factor II (thrombin) receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Echinococcus multilocularis hepatoma derived growth factor protein 0.0011 0.0015 0.0015
Trypanosoma brucei cytosine-specific DNA methylase, putative 0.0035 0.1227 0.1958
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.1785 0.1772
Trypanosoma cruzi arginine N-methyltransferase, type II, putative 0.0132 0.6205 1
Leishmania major ATP-binding cassette protein subfamily C, member 5, putative 0.0014 0.0169 0.0248
Trypanosoma brucei ubiquitin-protein ligase, putative 0.0077 0.3361 0.5405
Trypanosoma cruzi MIZ/SP-RING zinc finger, putative 0.0011 0.0015 0.0025
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 0.0077 0.3361 0.3351
Echinococcus multilocularis multidrug resistance associated protein 7 0.0014 0.0169 0.0169
Echinococcus multilocularis histone lysine N methyltransferase, H3 lysine 36 0.0011 0.0015 0.0015
Treponema pallidum exodeoxyribonuclease (exoA) 0.0037 0.1352 0.5
Echinococcus granulosus hepatoma derived growth factor protein 0.0011 0.0015 0.0015
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0037 0.1352 0.2159
Entamoeba histolytica ABC transporter, putative 0.0014 0.0169 0.0154
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0014 0.0169 0.0272
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0014 0.0169 0.0248
Onchocerca volvulus 0.0064 0.2697 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.1218 0.1218
Loa Loa (eye worm) hypothetical protein 0.0014 0.0163 0.0157
Entamoeba histolytica hypothetical protein 0.0035 0.1218 0.1204
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0037 0.1352 1
Schistosoma mansoni multidrug resistance protein 0.0014 0.0169 0.0154
Brugia malayi exodeoxyribonuclease III family protein 0.0037 0.1352 0.1338
Echinococcus granulosus PWWP domain containing protein 2A 0.0011 0.0015 0.0015
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0037 0.1352 0.1346
Echinococcus granulosus multidrug resistance associated protein 7 0.0014 0.0169 0.0169
Leishmania major ATP-binding cassette protein subfamily C, member 1, putative 0.0014 0.0169 0.0248
Brugia malayi hypothetical protein 0.0035 0.1218 0.1204
Echinococcus multilocularis jun protein 0.0081 0.3588 0.3588
Echinococcus multilocularis DNA methyltransferase 2, putative 0.0035 0.1227 0.1227
Toxoplasma gondii DNA methyltransferase 2, putative 0.0035 0.1227 0.1214
Trypanosoma cruzi hypothetical protein, conserved 0.0011 0.0015 0.0025
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.1785 0.1785
Leishmania major modification methylase-like protein 0.0035 0.1227 0.1958
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0077 0.3361 0.414
Echinococcus granulosus multidrug resistance associated protein 1 0.0014 0.0169 0.0169
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0077 0.3361 0.5417
Echinococcus granulosus peregrin 0.0011 0.0015 0.0015
Brugia malayi hypothetical protein 0.0064 0.2697 0.2686
Loa Loa (eye worm) Skb1 methyltransferase 0.0207 1 1
Trichomonas vaginalis shk1 kinase-binding protein, putative 0.0132 0.6205 1
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.0077 0.3361 0.3351
Entamoeba histolytica hypothetical protein 0.0035 0.1218 0.1204
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0077 0.3361 0.5417
Echinococcus granulosus PWWP domain containing protein 2A 0.0011 0.0015 0.0015
Schistosoma mansoni multidrug resistance protein 0.0014 0.0169 0.0154
Entamoeba histolytica ATP-binding cassette protein, putative 0.0014 0.0169 0.0154
Trypanosoma brucei p-glycoprotein 0.0014 0.0169 0.0248
Schistosoma mansoni multidrug resistance protein 0.0014 0.0169 0.0154
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0014 0.0169 0.0272
Loa Loa (eye worm) hypothetical protein 0.0014 0.0169 0.0163
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.1785 0.1785
Entamoeba histolytica ATP-binding cassette protein, putative 0.0014 0.0169 0.0154
Brugia malayi multidrug resistance related protein 1 0.0014 0.0169 0.0154
Giardia lamblia Multidrug resistance-associated protein 1 0.0014 0.0169 0.0049
Giardia lamblia MRP-like ABC transporter 0.0014 0.0169 0.0049
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.0077 0.3361 0.2432
Toxoplasma gondii C-5 cytosine-specific DNA methylase superfamily protein 0.0035 0.1227 0.1214
Echinococcus multilocularis peregrin 0.0011 0.0015 0.0015
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.1218 0.1204
Toxoplasma gondii histone arginine methyltransferase PRMT5 0.0207 1 1
Brugia malayi ubiquitin conjugating enzyme protein 13 0.0077 0.3361 0.3351
Leishmania major pentamidine resistance protein 1 0.0014 0.0169 0.0248
Entamoeba histolytica DNA (cytosine-5)-methyltransferase, putative 0.0035 0.1227 0.1214
Entamoeba histolytica multidrug resistance protein, putative 0.0014 0.0169 0.0154
Echinococcus multilocularis PWWP domain containing protein 2A 0.0011 0.0015 0.0015
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0037 0.1352 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.1785 0.1785
Giardia lamblia ABC transporter, putative 0.0014 0.0169 0.0049
Leishmania major arginine N-methyltransferase, type II, putative;with=GeneDB:Tb927.10.640 0.0132 0.6205 1
Loa Loa (eye worm) hypothetical protein 0.0079 0.3474 0.347
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0077 0.3361 0.414
Echinococcus granulosus protein arginine N methyltransferase 5 0.0207 1 1
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.0077 0.3361 0.3361
Trypanosoma cruzi multidrug resistance protein E, putative 0.0014 0.0169 0.0272
Schistosoma mansoni multidrug resistance protein 0.0014 0.0169 0.0154
Echinococcus multilocularis multidrug resistance associated protein 1 0.0014 0.0169 0.0169
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0014 0.0169 0.0248
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1785 0.1772
Onchocerca volvulus 0.004 0.1484 0.5474
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0081 0.3588 0.3588
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1785 0.1772
Entamoeba histolytica hypothetical protein 0.0035 0.1218 0.1204
Entamoeba histolytica ATP-binding cassette protein, putative 0.0014 0.0169 0.0154
Entamoeba histolytica hypothetical protein 0.0035 0.1218 0.1204
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.1218 0.1218
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.0077 0.3361 0.3351
Trypanosoma cruzi hypothetical protein, conserved 0.0011 0.0015 0.0025
Trypanosoma brucei multidrug resistance protein E 0.0014 0.0169 0.0248
Loa Loa (eye worm) hypothetical protein 0.0011 0.0015 0.0009
Brugia malayi Ubiquitin conjugating enzyme protein 13 0.0077 0.3361 0.3351
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0081 0.3588 0.3588
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0037 0.1352 0.0142
Echinococcus granulosus DNA methyltransferase 2, putative 0.0035 0.1227 0.1227
Schistosoma mansoni shk1 kinase-binding protein 0.0207 1 1
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.0077 0.3361 0.2432
Echinococcus multilocularis PWWP domain containing protein 2A 0.0011 0.0015 0.0015
Schistosoma mansoni jun-related protein 0.0066 0.2811 0.28
Plasmodium vivax protein arginine N-methyltransferase 5, putative 0.0207 1 1
Leishmania major ATP-binding cassette protein subfamily C, member 6, putative 0.0014 0.0169 0.0248
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0037 0.1352 0.1352
Plasmodium falciparum protein arginine N-methyltransferase 5, putative 0.0207 1 1
Entamoeba histolytica hypothetical protein 0.0014 0.0169 0.0154
Schistosoma mansoni DNA (cytosine-5)-methyltransferase 0.0035 0.1227 0.1214
Toxoplasma gondii exonuclease III APE 0.0037 0.1352 0.1338
Loa Loa (eye worm) PWWP domain-containing protein 0.0011 0.0015 0.0009
Schistosoma mansoni ap endonuclease 0.0037 0.1352 0.1338
Brugia malayi ABC transporter transmembrane region family protein 0.0014 0.0169 0.0154
Trypanosoma brucei arginine N-methyltransferase, type II 0.0132 0.6205 1
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0077 0.3361 0.3357
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0037 0.1352 0.5
Leishmania major ABC-thiol transporter 0.0014 0.0169 0.0248
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0037 0.1352 0.5
Trypanosoma cruzi transcription elongation factor s-II, putative 0.0011 0.0015 0.0025
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.0077 0.3361 0.5405
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0037 0.1352 0.2178
Entamoeba histolytica Skb1 methyltransferase, putative 0.0207 1 1
Trypanosoma cruzi transcription elongation factor-like protein, putative 0.0011 0.0015 0.0025
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.1785 0.1785
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0014 0.0169 0.0154
Leishmania major p-glycoprotein e 0.0014 0.0169 0.0248
Leishmania major ATP-binding cassette protein subfamily C, member 2, putative 0.0014 0.0169 0.0248
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0037 0.1352 0.1352
Echinococcus granulosus jun protein 0.0081 0.3588 0.3588
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1785 0.1772
Schistosoma mansoni hypothetical protein 0.0066 0.2811 0.28
Echinococcus multilocularis protein arginine N methyltransferase 5 0.0207 1 1
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.0077 0.3361 0.3361
Schistosoma mansoni ap endonuclease 0.0037 0.1352 0.1338
Entamoeba histolytica ATP-binding cassette protein, putative 0.0014 0.0169 0.0154
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0077 0.3361 0.3357
Loa Loa (eye worm) ABC transporter transmembrane region family protein 0.0014 0.0169 0.0163
Schistosoma mansoni hypothetical protein 0.0035 0.1218 0.1204
Trichomonas vaginalis shk1 kinase-binding protein, putative 0.0132 0.6205 1
Giardia lamblia Multidrug resistance-associated protein 1 0.0014 0.0169 0.0049
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0037 0.1352 0.1338
Brugia malayi bZIP transcription factor family protein 0.0081 0.3588 0.3578
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0037 0.1352 0.2159
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.1785 0.178
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0037 0.1352 0.2178
Loa Loa (eye worm) hypothetical protein 0.0014 0.0169 0.0163
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0037 0.1352 0.0142
Echinococcus granulosus histone lysine N methyltransferase H3 lysine 36 0.0011 0.0015 0.0015

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.0219 uM Antagonistic activity against tritiated agonist (SFFLRR-NH2, at 25 nM) binding to human platelet membranes measured by the GTPase assay ChEMBL. 8960546
IC50 (functional) = 0.085 uM Concentration required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50% ChEMBL. 8960546

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.