Detailed information for compound 438926

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 634.789 | Formula: C40H34N4O2S
  • H donors: 0 H acceptors: 4 LogP: 7.95 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(OCc1ccc(cc1)c1cc(nc(c1)c1ccccn1)c1ccccn1)CCCCCN1c2ccccc2Sc2c1cccc2
  • InChi: 1S/C40H34N4O2S/c45-40(18-2-1-11-25-44-36-14-3-5-16-38(36)47-39-17-6-4-15-37(39)44)46-28-29-19-21-30(22-20-29)31-26-34(32-12-7-9-23-41-32)43-35(27-31)33-13-8-10-24-42-33/h3-10,12-17,19-24,26-27H,1-2,11,18,25,28H2
  • InChiKey: LYNWBLPTZHBKRG-UHFFFAOYSA-N  

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 D (A01 family) 0.0141 0.2319 1
Echinococcus multilocularis thymidylate synthase 0.0105 0.1415 0.1175
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0111 0.1552 0.1403
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0111 0.1552 0.1509
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0105 0.1415 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0105 0.1415 0.5
Trichomonas vaginalis conserved hypothetical protein 0.005 0 0.5
Loa Loa (eye worm) calpain family protein 1 0.0106 0.1429 0.1067
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0148 0.2516 0.5
Loa Loa (eye worm) thymidylate synthase 0.0105 0.1415 0.1052
Mycobacterium ulcerans thymidylate synthase 0.0105 0.1415 0.5
Echinococcus granulosus calpain A 0.0111 0.1552 0.0259
Loa Loa (eye worm) hypothetical protein 0.0094 0.1121 0.0746
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0106 0.1429 0.015
Onchocerca volvulus 0.0105 0.1415 1
Brugia malayi thymidylate synthase 0.0105 0.1415 0.1415
Brugia malayi sulfakinin receptor protein 0.044 1 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0148 0.2516 0.5
Brugia malayi calpain family protein 1 0.0106 0.1429 0.1429
Loa Loa (eye worm) hypothetical protein 0.0078 0.0713 0.0321
Brugia malayi calpain family protein 1 0.0106 0.1429 0.1429
Echinococcus granulosus tachykinin peptides receptor 99D 0.0311 0.6689 1
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0111 0.1552 0.0259
Echinococcus multilocularis tachykinin peptides receptor 99D 0.0311 0.6689 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0148 0.2516 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0148 0.2516 1
Loa Loa (eye worm) hypothetical protein 0.044 1 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0148 0.2516 0.5
Loa Loa (eye worm) hypothetical protein 0.0106 0.1429 0.1067
Echinococcus multilocularis calpain A 0.0111 0.1552 0.1403
Loa Loa (eye worm) calpain family protein 1 0.0078 0.0713 0.0321
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0111 0.1552 0.1509
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0148 0.2516 0.5
Schistosoma mansoni cathepsin D (A01 family) 0.0141 0.2319 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Antimicrobial activity against Escherichia coli MC4100 assessed as inhibition zone at >2 mg/mL ChEMBL. 17150357
Activity (functional) 0 Antimicrobial activity against Escherichia coli MC4100 assessed as inhibition zone at >2 mg/mL ChEMBL. 17150357
MIC (functional) = 0.5 mg/ml Antimicrobial activity against Bacillus subtilis ChEMBL. 17150357

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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