Detailed information for compound 165143

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 443.581 | Formula: C28H33N3O2
  • H donors: 1 H acceptors: 3 LogP: 5.48 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC[C@@H]([C@H](NC(=O)[C@@H]1CCCCN1CC(=O)c1ccc(cc1)C#N)/C=C/c1ccccc1)C
  • InChi: 1S/C28H33N3O2/c1-3-21(2)25(17-14-22-9-5-4-6-10-22)30-28(33)26-11-7-8-18-31(26)20-27(32)24-15-12-23(19-29)13-16-24/h4-6,9-10,12-17,21,25-26H,3,7-8,11,18,20H2,1-2H3,(H,30,33)/b17-14+/t21-,25+,26-/m0/s1
  • InChiKey: HLXTXLPHSTXNHU-AQBWKAHXSA-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
Onchocerca volvulus 0.0111 0.212 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0111 0.212 0.5735
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0093 0.1489 0.16
Echinococcus multilocularis insulin receptor 0.0098 0.1664 0.0224
Echinococcus granulosus epidermal growth factor receptor 0.0307 0.9304 1
Mycobacterium ulcerans carbon monoxyde dehydrogenase large chain CoxL 0.0154 0.3698 0.618
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0098 0.1664 0.0224
Echinococcus granulosus epidermal growth factor receptor 0.0165 0.4108 0.3352
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (large chain) 0.0154 0.3698 1
Mycobacterium ulcerans carbon monoxyde dehydrogenase small chain CoxS 0.0062 0.0352 0.0568
Echinococcus granulosus geminin 0.0174 0.4454 0.3795
Mycobacterium ulcerans thymidylate synthase 0.0111 0.212 0.3534
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0165 0.4108 0.3352
Schistosoma mansoni tyrosine kinase 0.0163 0.4045 0.3271
Echinococcus multilocularis 0.0095 0.1551 0.0079
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0156 0.377 0.5
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0111 0.212 0.0808
Mycobacterium ulcerans carbon monoxyde dehydrogenase small chain CoxS 0.0062 0.0352 0.0568
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0111 0.212 0.5
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (small chain) 0.0062 0.0352 0.0953
Schistosoma mansoni tyrosine kinase 0.0307 0.9304 1
Trichomonas vaginalis aldehyde oxidase, putative 0.0326 1 1
Brugia malayi thymidylate synthase 0.0111 0.212 0.2279
Echinococcus multilocularis epidermal growth factor receptor 0.0307 0.9304 1
Echinococcus multilocularis epidermal growth factor receptor 0.0165 0.4108 0.3352
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0156 0.377 0.5
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxM_2 0.011 0.2102 0.3502
Mycobacterium ulcerans carbon monoxide dehydrogenase 0.0216 0.5974 1
Loa Loa (eye worm) thymidylate synthase 0.0111 0.212 0.0808
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0156 0.377 0.5
Loa Loa (eye worm) TK/INSR protein kinase 0.0098 0.1664 0.0224
Treponema pallidum sodium- and chloride- dependent transporter 0.0093 0.1489 1
Schistosoma mansoni tyrosine kinase 0.0163 0.4045 0.3271
Schistosoma mansoni tyrosine kinase 0.0165 0.4108 0.3352
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0156 0.377 1
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0098 0.1664 0.0224
Echinococcus multilocularis thymidylate synthase 0.0111 0.212 0.0808
Schistosoma mansoni tyrosine kinase 0.0098 0.1664 0.0224
Echinococcus granulosus insulin receptor 0.0098 0.1664 0.0224
Mycobacterium ulcerans carbon monoxyde dehydrogenase medium chain CoxM 0.011 0.2102 0.3502
Schistosoma mansoni hypothetical protein 0.0174 0.4454 0.3795
Mycobacterium ulcerans carbon monoxyde dehydrogenase large chain CoxL 0.0097 0.161 0.2678
Schistosoma mansoni tyrosine kinase 0.0165 0.4108 0.3352
Brugia malayi Protein kinase domain containing protein 0.0098 0.1664 0.1788
Echinococcus granulosus thymidylate synthase 0.0111 0.212 0.0808
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (medium chain) 0.011 0.2102 0.5683
Schistosoma mansoni tyrosine kinase 0.0098 0.1664 0.0224
Loa Loa (eye worm) TK/EGFR protein kinase 0.0307 0.9304 1
Trichomonas vaginalis xanthine dehydrogenase, putative 0.0326 1 1
Echinococcus multilocularis geminin 0.0174 0.4454 0.3795
Schistosoma mansoni hypothetical protein 0.0174 0.4454 0.3795
Schistosoma mansoni tyrosine kinase 0.0163 0.4045 0.3271
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxL_2 0.0154 0.3698 0.618
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0156 0.377 0.5
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0156 0.377 0.5
Brugia malayi Furin-like cysteine rich region family protein 0.0307 0.9304 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 16 % Inhibitory activity against cathepsin K ChEMBL. 11677133
Inhibition (binding) = 16 % Inhibitory activity against cathepsin K ChEMBL. 11677133

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.

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