Detailed information for compound 1140730

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 535.006 | Formula: C25H25ClF2N4O3S
  • H donors: 2 H acceptors: 5 LogP: 5.94 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(Cc1cc(ccc1F)c1nc(sc1F)NC(=O)c1cnc(c(c1)Cl)N1CCC(CC1)C(=O)O)C
  • InChi: 1S/C25H25ClF2N4O3S/c1-13(2)9-16-10-15(3-4-19(16)27)20-21(28)36-25(30-20)31-23(33)17-11-18(26)22(29-12-17)32-7-5-14(6-8-32)24(34)35/h3-4,10-14H,5-9H2,1-2H3,(H,34,35)(H,30,31,33)
  • InChiKey: BIQYWRPWWYQMLX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens MPL proto-oncogene, thrombopoietin receptor 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
Brugia malayi latrophilin 2 splice variant baaae 0.0074 0.1717 0.1994
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0034 0.002 0.0046
Brugia malayi Latrophilin receptor protein 2 0.0034 0.002 0.0024
Brugia malayi RNA binding protein 0.0137 0.443 0.5145
Schistosoma mansoni hypothetical protein 0.0034 0.002 0.0046
Schistosoma mansoni tar DNA-binding protein 0.0137 0.443 1
Schistosoma mansoni hypothetical protein 0.0034 0.002 0.0046
Trichomonas vaginalis set domain proteins, putative 0.0267 1 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0108 0.3179 0.3692
Schistosoma mansoni hypothetical protein 0.0034 0.002 0.0046
Brugia malayi Pre-SET motif family protein 0.0235 0.8611 1
Echinococcus granulosus tar DNA binding protein 0.0137 0.443 1
Schistosoma mansoni hypothetical protein 0.0034 0.002 0.0046
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0108 0.3179 0.3692
Loa Loa (eye worm) TAR-binding protein 0.0137 0.443 0.5145
Brugia malayi TAR-binding protein 0.0137 0.443 0.5145
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0034 0.002 0.0046
Echinococcus multilocularis GPCR, family 2 0.0034 0.002 0.0046
Echinococcus granulosus GPCR family 2 0.0034 0.002 0.0046
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0034 0 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0059 0.1085 0.126
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0108 0.3179 0.3692
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0034 0.002 0.0046
Schistosoma mansoni tar DNA-binding protein 0.0137 0.443 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0034 0.002 0.0046
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0137 0.443 0.5145
Loa Loa (eye worm) hypothetical protein 0.0108 0.3179 0.3692
Loa Loa (eye worm) latrophilin receptor protein 2 0.0034 0.002 0.0024
Schistosoma mansoni hypothetical protein 0.0074 0.1717 0.3876
Brugia malayi Cytochrome P450 family protein 0.0059 0.1085 0.126
Loa Loa (eye worm) hypothetical protein 0.0074 0.1717 0.1994
Schistosoma mansoni tar DNA-binding protein 0.0137 0.443 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.002 0.0024
Loa Loa (eye worm) RNA binding protein 0.0137 0.443 0.5145
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0034 0.002 0.0024
Echinococcus multilocularis tar DNA binding protein 0.0137 0.443 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0235 0.8611 1
Brugia malayi RNA recognition motif domain containing protein 0.0137 0.443 0.5145
Schistosoma mansoni tar DNA-binding protein 0.0137 0.443 1
Schistosoma mansoni tar DNA-binding protein 0.0137 0.443 1
Plasmodium vivax SET domain protein, putative 0.0034 0 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.058 uM Agonist activity at human TPO receptor expressed in rat BaF3 cells ChEMBL. 20558059

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.