Detailed information for compound 1850889

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 455.591 | Formula: C29H33N3O2
  • H donors: 2 H acceptors: 2 LogP: 4.35 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCC[C@H]1C(=O)NCc1cccc(c1C)C)C(C(c1ccccc1)c1ccccc1)N
  • InChi: 1S/C29H33N3O2/c1-20-11-9-16-24(21(20)2)19-31-28(33)25-17-10-18-32(25)29(34)27(30)26(22-12-5-3-6-13-22)23-14-7-4-8-15-23/h3-9,11-16,25-27H,10,17-19,30H2,1-2H3,(H,31,33)/t25-,27?/m0/s1
  • InChiKey: HSMFYEJVQNFBSX-PVCWFJFTSA-N  

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 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
Loa Loa (eye worm) hypothetical protein 0.0455 0.4861 0.7004
Loa Loa (eye worm) hypothetical protein 0.0437 0.461 0.6641
Brugia malayi Carboxylesterase family protein 0.0455 0.4861 0.0507
Echinococcus multilocularis carboxylesterase 5A 0.0455 0.4861 0.4449
Echinococcus granulosus acetylcholinesterase 0.0455 0.4861 0.4936
Loa Loa (eye worm) carboxylesterase 0.0455 0.4861 0.7004
Onchocerca volvulus DNA ligase 3 homolog 0.0104 0 0.5
Entamoeba histolytica poly(ADP-ribose) polymerase, putative 0.0795 0.9569 1
Echinococcus granulosus poly adp ribose polymerase 2 0.0437 0.461 0.4666
Brugia malayi Carboxylesterase family protein 0.0455 0.4861 0.0507
Echinococcus granulosus poly ADP ribose polymerase 1 0.0795 0.9569 1
Loa Loa (eye worm) hypothetical protein 0.0605 0.6941 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0455 0.4861 0.7004
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0795 0.9569 1
Leishmania major hypothetical protein, conserved 0.0104 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.0455 0.4861 0.4449
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0437 0.461 0.1413
Echinococcus multilocularis poly (adp ribose) polymerase 2 0.0437 0.461 0.4152
Leishmania major DNA repair protein, putative 0.0104 0 0.5
Echinococcus multilocularis poly (ADP ribose) polymerase 1 0.0795 0.9569 1
Loa Loa (eye worm) poly(ADP-ribose) polymerase 0.0313 0.29 0.4179
Trypanosoma brucei poly(adp-ribose) polymerase 0.0437 0.461 1
Echinococcus granulosus carboxylesterase 5A 0.0455 0.4861 0.4936
Echinococcus granulosus acetylcholinesterase 0.0455 0.4861 0.4936
Loa Loa (eye worm) hypothetical protein 0.0455 0.4861 0.7004
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0437 0.461 1
Echinococcus multilocularis acetylcholinesterase 0.0455 0.4861 0.4449
Echinococcus granulosus poly (ADP ribose) polymerase 0.0247 0.1982 0.1839
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0437 0.461 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0455 0.4861 0.1848
Brugia malayi WGR domain containing protein 0.0795 0.9569 1
Echinococcus granulosus WGR domain containing protein 0.0247 0.1982 0.1839

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 310 nM Inhibitory activity against thrombin ChEMBL. 9544200

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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