Detailed information for compound 443877

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 531.631 | Formula: C23H33N9O4S
  • H donors: 3 H acceptors: 5 LogP: 0.73 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(N1CCN(CC1)c1ncnc(c1/C=N/OCCNS(=O)(=O)C)N)Nc1ccc(cc1)N1CCCC1
  • InChi: 1S/C23H33N9O4S/c1-37(34,35)28-8-15-36-27-16-20-21(24)25-17-26-22(20)31-11-13-32(14-12-31)23(33)29-18-4-6-19(7-5-18)30-9-2-3-10-30/h4-7,16-17,28H,2-3,8-15H2,1H3,(H,29,33)(H2,24,25,26)/b27-16+
  • InChiKey: ZQEIHNPUVQXSCX-JVWAILMASA-N  


Substructure search Similarity search

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 fms-related tyrosine kinase 3 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
Leishmania major monoglyceride lipase, putative 0.0074 0.6425 0.5
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0074 0.6425 0.5
Trypanosoma brucei monoglyceride lipase, putative 0.0074 0.6425 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0074 0.6425 0.5
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0105 1 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0074 0.6425 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.0105 1 1
Plasmodium falciparum lysophospholipase, putative 0.0074 0.6425 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0074 0.6425 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.0105 1 1
Trypanosoma brucei monoglyceride lipase, putative 0.0074 0.6425 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0074 0.6425 0.5
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0074 0.6425 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0074 0.6425 0.5
Schistosoma mansoni fatty-acid amide hydrolase 0.0105 1 1
Mycobacterium ulcerans lysophospholipase 0.0074 0.6425 0.5
Plasmodium falciparum lysophospholipase, putative 0.0074 0.6425 0.5
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0105 1 1
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0074 0.6425 0.5
Trypanosoma cruzi monoglyceride lipase, putative 0.0074 0.6425 0.5
Plasmodium vivax PST-A protein 0.0074 0.6425 0.5
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0074 0.6425 0.5
Plasmodium falciparum lysophospholipase, putative 0.0074 0.6425 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0074 0.6425 0.5
Mycobacterium tuberculosis Possible lysophospholipase 0.0074 0.6425 0.5
Loa Loa (eye worm) TK/KIN16 protein kinase 0.002 0.0198 0.0198
Schistosoma mansoni amidase 0.0105 1 1
Plasmodium falciparum esterase, putative 0.0074 0.6425 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0074 0.6425 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.002 0.0198 0.0198
Loa Loa (eye worm) hypothetical protein 0.0105 1 1
Mycobacterium ulcerans hypothetical protein 0.0074 0.6425 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.025 uM Antiproliferative activity against human BaF3 cells expressing FLT3 ChEMBL. 17611106
IC50 (functional) = 0.025 uM Antiproliferative activity against human BaF3 cells expressing FLT3 ChEMBL. 17611106
IC50 (binding) = 0.15 uM Inhibition of human FLT3 ChEMBL. 17611106
IC50 (binding) = 0.15 uM Inhibition of human FLT3 ChEMBL. 17611106
IC50 (functional) = 0.554 uM Antiproliferative activity against human MV411 cells ChEMBL. 17611106
IC50 (functional) = 0.554 uM Antiproliferative activity against human MV411 cells ChEMBL. 17611106

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 17611106
Homo sapiens ChEMBL23 17611106

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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