Detailed information for compound 401488

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 2111.22 | Formula: C95H135N23O32
  • H donors: 27 H acceptors: 32 LogP: -9.45 Rotable bonds: 85
    Rule of 5 violations (Lipinski): 4
  • SMILES: CC[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)N)CC(C)C)Cc1ccc(cc1)O)CCC(=O)O)CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNCC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N)CCCN=C(N)N)CC(=O)O)Cc1ccccc1)CCC(=O)O)CCC(=O)O)C
  • InChi: 1S/C95H135N23O32/c1-5-51(4)81(93(148)118-38-14-21-68(118)91(146)111-60(29-34-78(131)132)83(138)108-59(28-33-77(129)130)84(139)114-65(42-54-22-24-55(119)25-23-54)88(143)113-63(39-50(2)3)86(141)112-62(94(149)150)26-31-70(97)121)116-85(140)61(30-35-79(133)134)109-82(137)58(27-32-76(127)128)110-87(142)64(41-53-17-10-7-11-18-53)115-89(144)66(43-80(135)136)106-75(126)49-105-74(125)48-104-73(124)47-103-72(123)46-102-71(122)45-100-44-69(120)57(19-12-36-101-95(98)99)107-90(145)67-20-13-37-117(67)92(147)56(96)40-52-15-8-6-9-16-52/h6-11,15-18,22-25,50-51,56-68,81,100,119H,5,12-14,19-21,26-49,96H2,1-4H3,(H2,97,121)(H,102,122)(H,103,123)(H,104,124)(H,105,125)(H,106,126)(H,107,145)(H,108,138)(H,109,137)(H,110,142)(H,111,146)(H,112,141)(H,113,143)(H,114,139)(H,115,144)(H,116,140)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H,149,150)(H4,98,99,101)/t51-,56-,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,81+/m1/s1
  • InChiKey: CLUUHCRTLSWYFA-XARPGLJESA-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) 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 expressed protein 0.0051 0.0477 0.0343
Brugia malayi hypothetical protein 0.0039 0.0006 0.0006
Schistosoma mansoni hypothetical protein 0.0043 0.0172 0.0172
Schistosoma mansoni hypothetical protein 0.0173 0.5281 0.5281
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0133 0.3684 0.3684
Toxoplasma gondii mitochondrial import inner membrane translocase subunit TIM10, putative 0.0051 0.0477 1
Mycobacterium ulcerans glutaminase 0.0293 1 0.5
Brugia malayi Mitochondrial import inner membrane translocase subunit Tim17 family protein 0.0043 0.0172 0.0172
Schistosoma mansoni tar DNA-binding protein 0.0133 0.3684 0.3684
Echinococcus multilocularis geminin 0.0173 0.5281 0.5751
Brugia malayi RNA binding protein 0.0133 0.3684 0.3684
Loa Loa (eye worm) glutaminase 0.0293 1 1
Trichomonas vaginalis glutaminase, putative 0.0293 1 0.5
Brugia malayi TAR-binding protein 0.0133 0.3684 0.3684
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0057 0.0712 0.0712
Leishmania major hypothetical protein, conserved 0.0098 0.2309 0.5
Loa Loa (eye worm) glutaminase 2 0.0293 1 1
Schistosoma mansoni mitochondrial import inner membrane translocase subunit tim10 0.0051 0.0477 0.0477
Loa Loa (eye worm) TAR-binding protein 0.0133 0.3684 0.3684
Echinococcus granulosus geminin 0.0173 0.5281 0.56
Trypanosoma cruzi hypothetical protein, conserved 0.0094 0.2167 0.5
Brugia malayi Mitochondrial import inner membrane translocase subunit Tim17 family protein 0.0043 0.0172 0.0172
Toxoplasma gondii TIM10 family protein, putative 0.0051 0.0477 1
Schistosoma mansoni tar DNA-binding protein 0.0133 0.3684 0.3684
Schistosoma mansoni tar DNA-binding protein 0.0133 0.3684 0.3684
Brugia malayi hypothetical protein 0.0039 0.0006 0.0006
Echinococcus multilocularis tar DNA binding protein 0.0133 0.3684 0.3954
Loa Loa (eye worm) RNA binding protein 0.0133 0.3684 0.3684
Schistosoma mansoni hypothetical protein 0.0173 0.5281 0.5281
Plasmodium vivax mitochondrial import inner membrane translocase subunit TIM10, putative 0.0051 0.0477 1
Schistosoma mansoni tar DNA-binding protein 0.0133 0.3684 0.3684
Schistosoma mansoni tar DNA-binding protein 0.0133 0.3684 0.3684
Brugia malayi RNA recognition motif domain containing protein 0.0133 0.3684 0.3684
Brugia malayi Calcitonin receptor-like protein seb-1 0.0057 0.0712 0.0712
Brugia malayi Mitochondrial import inner membrane translocase subunit TIM10 0.0051 0.0477 0.0477
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.0269 0.9055 1
Schistosoma mansoni glutaminase 0.0293 1 1
Loa Loa (eye worm) transport to inner mitochondrial membrane family member 0.0051 0.0477 0.0477
Plasmodium falciparum mitochondrial import inner membrane translocase subunit TIM10, putative 0.0051 0.0477 1
Loa Loa (eye worm) hypothetical protein 0.0057 0.0712 0.0712
Echinococcus granulosus DNA dependent protein kinase catalytic subunit 0.0269 0.9055 1
Brugia malayi Mitochondrial import inner membrane translocase subunit Tim17 family protein 0.0043 0.0172 0.0172
Loa Loa (eye worm) hypothetical protein 0.0043 0.0172 0.0172
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0057 0.0712 0.0712
Echinococcus granulosus tar DNA binding protein 0.0133 0.3684 0.3739

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.000000000083 M Inhibitory constant against thrombin ChEMBL. 10447955
Ki (binding) = 0.000000000083 M Inhibitory constant against thrombin ChEMBL. 10447955

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.