Detailed information for compound 180492

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 887.524 | Formula: C32H35I2N5O7S
  • H donors: 5 H acceptors: 6 LogP: 5.28 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(NC(=O)C(Cc1cc(I)c(c(c1)I)O)NC(=O)C(CCc1ccccc1)N/C=C/S(=O)(=O)c1ccccc1)NN1CCOCC1
  • InChi: 1S/C32H35I2N5O7S/c33-25-19-23(20-26(34)29(25)40)21-28(31(42)37-32(43)38-39-14-16-46-17-15-39)36-30(41)27(12-11-22-7-3-1-4-8-22)35-13-18-47(44,45)24-9-5-2-6-10-24/h1-10,13,18-20,27-28,35,40H,11-12,14-17,21H2,(H,36,41)(H2,37,38,42,43)/b18-13+
  • InChiKey: XPHGAFFNQRJBJN-QGOAFFKASA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0166 1 1
Toxoplasma gondii transporter, cation channel family protein 0.0129 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0166 1 1
Leishmania major hypothetical protein, conserved 0.0129 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0129 0 0.5
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0166 1 1
Toxoplasma gondii transporter, cation channel family protein 0.0129 0 0.5
Toxoplasma gondii transporter, cation channel family protein 0.0129 0 0.5
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.0129 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0129 0 0.5
Onchocerca volvulus Transient receptor potential cation channel trpm homolog 0.0129 0 0.5
Leishmania major hypothetical protein, unknown function 0.0129 0 0.5
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.0129 0 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0129 0 0.5
Toxoplasma gondii hypothetical protein 0.0129 0 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0129 0 0.5
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0129 0 0.5
Echinococcus multilocularis cathepsin b 0.0166 1 1
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0166 1 1
Onchocerca volvulus 0.0129 0 0.5
Toxoplasma gondii hypothetical protein 0.0129 0 0.5
Echinococcus granulosus cathepsin b 0.0166 1 1
Echinococcus multilocularis cathepsin b 0.0166 1 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0166 1 1
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0166 1 1
Onchocerca volvulus Transient receptor potential cation channel trpm homolog 0.0129 0 0.5
Echinococcus granulosus cathepsin b 0.0166 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.34 uM Compound is evaluated for inhibition kinetic constant Ki for the cathepsin B ChEMBL. 7650671
kirr (binding) = 0.36 s-1 Compound is evaluated for inhibition kinetic constant Kirr for the cathepsin B ChEMBL. 7650671
Ratio (binding) = 1080000 Ratio of inhibition kinetic constants kirr and Ki of the compound against Cathepsin B ChEMBL. 7650671

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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