Detailed information for compound 401768

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1222.43 | Formula: C65H76FN11O10S
  • H donors: 11 H acceptors: 10 LogP: 7.04 Rotable bonds: 39
    Rule of 5 violations (Lipinski): 3
  • SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=O)CCCCC1SC[C@@H]2[C@H]1NC(=O)N2)Cc1ccc(cc1)C(=O)c1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)F)NC(=O)/C=C/c1ccccc1)Cc1ccc(cc1)NC(=N)N)C
  • InChi: 1S/C65H76FN11O10S/c1-39(2)34-49(73-62(84)52(37-43-23-30-47(31-24-43)70-64(67)68)75-60(82)50(35-42-21-28-46(66)29-22-42)71-56(79)32-25-40-12-5-3-6-13-40)59(81)74-51(36-41-19-26-45(27-20-41)58(80)44-14-7-4-8-15-44)61(83)72-48(63(85)86)16-11-33-69-55(78)18-10-9-17-54-57-53(38-88-54)76-65(87)77-57/h3-8,12-15,19-32,39,48-54,57H,9-11,16-18,33-38H2,1-2H3,(H,69,78)(H,71,79)(H,72,83)(H,73,84)(H,74,81)(H,75,82)(H,85,86)(H4,67,68,70)(H2,76,77,87)/b32-25+/t48-,49-,50-,51-,52-,53+,54?,57+/m0/s1
  • InChiKey: FRNKNFWMZDWGOK-WNXITMFNSA-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 beta tubulin 0.0079 1 1
Schistosoma mansoni tubulin subunit beta 0.0079 1 1
Trichomonas vaginalis tubulin epsilon chain, putative 0.0079 1 1
Leishmania major beta tubulin 0.0079 1 1
Loa Loa (eye worm) beta-tubulin 0.0079 1 1
Giardia lamblia Beta tubulin 0.0079 1 1
Leishmania major beta tubulin 0.0079 1 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0079 1 1
Trypanosoma brucei beta tubulin 0.0079 1 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0079 1 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0079 1 1
Toxoplasma gondii beta-tubulin, putative 0.0079 1 1
Trichomonas vaginalis tubulin epsilon chain, putative 0.0079 1 1
Leishmania major beta tubulin 0.0079 1 1
Trypanosoma brucei beta tubulin 0.0079 1 1
Leishmania major beta tubulin 0.0079 1 1
Echinococcus granulosus Tubulin beta 2C chain 0.0079 1 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0079 1 1
Loa Loa (eye worm) BEN-1 protein 0.0079 1 1
Loa Loa (eye worm) tubulin beta chain 0.0079 1 1
Echinococcus granulosus Tubulin beta 2C chain 0.0079 1 1
Leishmania major beta tubulin 0.0079 1 1
Echinococcus granulosus beta tubulin 0.0079 1 1
Echinococcus granulosus Tubulin beta 2C chain 0.0079 1 1
Entamoeba histolytica tubulin family protein 0.0079 1 1
Schistosoma mansoni tubulin subunit beta 0.0079 1 1
Leishmania major beta tubulin 0.0079 1 1
Leishmania major beta tubulin 0.0079 1 1
Schistosoma mansoni tubulin subunit beta 0.0079 1 1
Echinococcus multilocularis tubulin, beta 4A class IVa 0.0079 1 1
Giardia lamblia Beta tubulin 0.0079 1 1
Echinococcus multilocularis tubulin beta 1 chain 0.0079 1 1
Leishmania major beta tubulin 0.0079 1 1
Trichomonas vaginalis tubulin, putative 0.0079 1 1
Leishmania major beta tubulin 0.0079 1 1
Schistosoma mansoni tubulin subunit beta 0.0079 1 1
Loa Loa (eye worm) tubulin beta-2A chain 0.0079 1 1
Echinococcus granulosus tubulin beta 1 chain 0.0079 1 1
Loa Loa (eye worm) tubulin beta-1 chain 0.0079 1 1
Trichomonas vaginalis tubulin alpha chain, putative 0.0079 1 1
Leishmania major beta tubulin 0.0079 1 1
Leishmania major beta tubulin 0.0079 1 1
Toxoplasma gondii beta-1 tubulin, putative 0.0079 1 1
Echinococcus multilocularis tubulin subunit beta 0.0079 1 1
Trypanosoma brucei beta tubulin 0.0079 1 1
Echinococcus granulosus beta tubulin 0.0079 1 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0079 1 1
Plasmodium vivax tubulin beta chain, putative 0.0079 1 1
Trypanosoma brucei beta tubulin 0.0079 1 1
Leishmania major beta tubulin 0.0079 1 1
Leishmania major beta tubulin 0.0079 1 1
Echinococcus granulosus Tubulin beta 2C chain 0.0079 1 1
Echinococcus granulosus tubulin subunit beta 0.0079 1 1
Loa Loa (eye worm) BEN-1 protein 0.0079 1 1
Schistosoma mansoni tubulin subunit beta 0.0079 1 1
Toxoplasma gondii beta tubulin 0.0079 1 1
Leishmania major beta tubulin 0.0079 1 1
Brugia malayi beta-tubulin, identical 0.0079 1 1
Leishmania major beta tubulin 0.0079 1 1
Entamoeba histolytica tubulin family protein 0.0079 1 1
Echinococcus granulosus Tubulin beta 2C chain 0.0079 1 1
Leishmania major beta tubulin 0.0079 1 1
Trypanosoma cruzi beta tubulin, putative 0.0079 1 1
Leishmania major beta tubulin 0.0079 1 1
Trichomonas vaginalis tubulin beta chain, putative 0.0079 1 1
Trichomonas vaginalis tubulin gamma chain, putative 0.0079 1 1
Schistosoma mansoni tubulin subunit beta 0.0079 1 1
Giardia lamblia Beta tubulin 0.0079 1 1
Leishmania major beta tubulin 0.0079 1 1
Echinococcus granulosus tubulin beta 4A class IVa 0.0079 1 1
Echinococcus multilocularis beta tubulin 0.0079 1 1
Loa Loa (eye worm) tubulin beta-4 chain 0.0079 1 1
Plasmodium falciparum tubulin beta chain 0.0079 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 9.7 uM Human Thrombin receptor 1 (PAR-1) antagonistic ability to inhibit SFLLRN-NH2 (2.7 uM)-induced platelet aggregation ChEMBL. 10021945
IC50 (functional) = 9.7 uM Human Thrombin receptor 1 (PAR-1) antagonistic ability to inhibit SFLLRN-NH2 (2.7 uM)-induced platelet aggregation ChEMBL. 10021945

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

No external resources registered 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.