Detailed information for compound 1840738

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 386.829 | Formula: C20H19ClN2O4
  • H donors: 1 H acceptors: 2 LogP: 3.47 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1cccc(c1)Cc1c(=O)oc2c(c1C)cc(c(c2)OC(=O)N(C)C)Cl
  • InChi: 1S/C20H19ClN2O4/c1-11-14-9-16(21)18(27-20(25)23(2)3)10-17(14)26-19(24)15(11)8-12-5-4-6-13(22)7-12/h4-7,9-10H,8,22H2,1-3H3
  • InChiKey: RSMXRBHNKITPCM-UHFFFAOYSA-N  

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 Raf-1 proto-oncogene, serine/threonine kinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Raf kinase Get druggable targets OG5_130459 All targets in OG5_130459
Echinococcus granulosus raf serine:threonine protein kinase Get druggable targets OG5_130459 All targets in OG5_130459
Schistosoma japonicum ko:K04365 B-Raf proto-oncogene serine/threonine-protein kinase, putative Get druggable targets OG5_130459 All targets in OG5_130459
Echinococcus multilocularis raf serine:threonine protein kinase Get druggable targets OG5_130459 All targets in OG5_130459
Loa Loa (eye worm) raf kinase Get druggable targets OG5_130459 All targets in OG5_130459
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_130459 All targets in OG5_130459
Loa Loa (eye worm) TKL/RAF/RAF protein kinase Get druggable targets OG5_130459 All targets in OG5_130459

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 0.0092 0.2752 0.5
Onchocerca volvulus 0.0092 0.2752 0.5
Loa Loa (eye worm) raf kinase 0.026 0.9945 1
Schistosoma mansoni hypothetical protein 0.0092 0.2752 0.2752
Brugia malayi SEA domain containing protein 0.0092 0.2752 0.2669
Loa Loa (eye worm) DOMON domain-containing protein 0.0092 0.2752 0.2576
Loa Loa (eye worm) hypothetical protein 0.0092 0.2752 0.2576
Onchocerca volvulus 0.0092 0.2752 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0045 0.072 0.072
Schistosoma mansoni serine/threonine protein kinase 0.0262 1 1
Onchocerca volvulus 0.0092 0.2752 0.5
Loa Loa (eye worm) TKL/RAF/RAF protein kinase 0.0148 0.515 0.5051
Brugia malayi Raf kinase 0.0253 0.9609 1
Brugia malayi Muscle positioning protein 4 0.0092 0.2752 0.2669
Onchocerca volvulus 0.0092 0.2752 0.5
Echinococcus multilocularis raf serine:threonine protein kinase 0.0262 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0092 0.2752 0.2576

Activities

Activity type Activity value Assay description Source Reference
AUC (ADMET) = 29 uM.hr AUC (0 to t) in BALB-nu/u mouse at 200 mg/kg, po after 24 hrs by LC/MS/MS analysis ChEMBL. 24157370
IC50 (binding) = 120 nM Inhibition of C-RAF (unknown origin)-mediated inactive MEK1 K97R mutant phosphorylation after 45 mins by TR-FRET assay ChEMBL. 24157370
IC50 (functional) = 370 nM Growth inhibition of human HT-29 cells after 96 hrs by CCK-8 assay ChEMBL. 24157370
TGI (functional) = 38 % Antitumor activity against human HCT116 cells xenografted in BALB-nu/u mouse assessed as tumor growth inhibition at 200 mg/kg, po qd for 11 days relative to control ChEMBL. 24157370

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 24157370

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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