Detailed information for compound 1830082

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 456.848 | Formula: C23H16ClF3N4O
  • H donors: 3 H acceptors: 2 LogP: 5.46 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1cc(ccc1Cl)C(F)(F)F)Nc1ccc(cc1)c1cccc2c1ccnc2N
  • InChi: 1S/C23H16ClF3N4O/c24-19-9-6-14(23(25,26)27)12-20(19)31-22(32)30-15-7-4-13(5-8-15)16-2-1-3-18-17(16)10-11-29-21(18)28/h1-12H,(H2,28,29)(H2,30,31,32)
  • InChiKey: ZKOPOIXNUXDXMS-UHFFFAOYSA-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 receptor (TNFRSF)-interacting serine-threonine kinase 1 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
Onchocerca volvulus 0.0229 0.0136 0.5
Echinococcus multilocularis alpha 1,6 mannosyl glycoprotein 1.3143 1 0.5
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.0229 0.0136 0.0136
Echinococcus granulosus alpha 16 mannosyl glycoprotein 1.3143 1 0.5
Trypanosoma brucei diacylglycerol acyltransferase, putative 0.0229 0.0136 1
Loa Loa (eye worm) hypothetical protein 1.3143 1 1
Trypanosoma cruzi diacylglycerol acyltransferase, putative 0.0229 0.0136 1
Schistosoma mansoni beta-12-n-acetylglucosaminyltransferase II 1.3143 1 1
Toxoplasma gondii dgat2l1-prov protein 0.0229 0.0136 1
Trypanosoma cruzi diacylglycerol acyltransferase, putative 0.0229 0.0136 1
Leishmania major diacylglycerol acyltransferase, putative 0.0229 0.0136 1
Mycobacterium ulcerans hypothetical protein 0.0051 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.63 uM Inhibition of human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) autophosphorylation expressed in baculovirus infected insect Sf9 cells after 4 hrs by ADP-Glo luminescence assay ChEMBL. 24900635
IC50 (binding) = 3.2 uM Displacement of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-2-sulfonate from human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) expressed in baculovirus infected insect Sf9 cells preincubated for 10 mins followed by fluorescent ligand addition measured after 15 mins by fluorescence polarization assay ChEMBL. 24900635
IC50 (binding) > 10 uM Inhibition of RIP1 in human U937 cells assessed as prevention of TNFalpha/zVAD.fmk-induced necrotic cell death preincubated for 30 to 60 mins followed by TNF-alpha induction measured after overnight incubation by Cell Titer-Glo luminescence assay ChEMBL. 24900635
Ratio IC50 (binding) = 10 Ratio of IC50 for RIP1 in TNFalpha/zVAD.fmk-stimulated human U937 cells by Cell Titer-Glo luminescence assay to IC50 for human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) expressed in baculovirus infected insect Sf9 cells by ADP-Glo luminescence assay ChEMBL. 24900635
Ratio IC50 (binding) = 10 Ratio of IC50 for RIP1 in TNFalpha/zVAD.fmk-stimulated human U937 cells by Cell Titer-Glo luminescence assay to IC50 for human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) expressed in baculovirus infected insect Sf9 cells by fluorescence polarization assay ChEMBL. 24900635

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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