Detailed information for compound 1995567

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 576.111 | Formula: C26H34ClN7O4S
  • H donors: 4 H acceptors: 6 LogP: 4.39 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)N[C@H](CNc1nccc(n1)c1nc([nH]c1c1cc(Cl)cc(c1C)NS(=O)(=O)C1CC1)C(C)(C)C)C
  • InChi: 1S/C26H34ClN7O4S/c1-14(30-25(35)38-6)13-29-24-28-10-9-19(31-24)22-21(32-23(33-22)26(3,4)5)18-11-16(27)12-20(15(18)2)34-39(36,37)17-7-8-17/h9-12,14,17,34H,7-8,13H2,1-6H3,(H,30,35)(H,32,33)(H,28,29,31)/t14-/m0/s1
  • InChiKey: XADYXVPCODESLX-AWEZNQCLSA-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 B-Raf proto-oncogene, serine/threonine kinase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) 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
Loa Loa (eye worm) TKL/RAF/RAF protein kinase 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
Brugia malayi 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

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 Carboxylesterase family protein 0.0311 1 1
Loa Loa (eye worm) carboxylesterase 0.0053 0.0917 0.0917
Loa Loa (eye worm) CYP4Cod1 0.0037 0.0376 0.0376
Loa Loa (eye worm) cytochrome P450 family protein 0.0037 0.0376 0.0376
Onchocerca volvulus 0.0053 0.0917 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0037 0.0376 0.0376
Brugia malayi Raf kinase 0.0253 0.794 0.786
Brugia malayi Carboxylesterase family protein 0.0053 0.0917 0.0563
Loa Loa (eye worm) carboxylesterase 0.0311 1 1
Echinococcus multilocularis raf serine:threonine protein kinase 0.0262 0.8261 0.8085
Brugia malayi Carboxylesterase family protein 0.0053 0.0917 0.0563
Trichomonas vaginalis spcc417.12 protein, putative 0.0053 0.0917 0.5
Loa Loa (eye worm) hypothetical protein 0.0053 0.0917 0.0917
Echinococcus multilocularis carboxylesterase 5A 0.0311 1 1
Leishmania major cytochrome p450-like protein 0.0037 0.0376 0.5
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0053 0.0917 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0053 0.0917 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0311 1 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.0917 0.0917
Loa Loa (eye worm) TKL/RAF/RAF protein kinase 0.0148 0.4281 0.4281
Echinococcus granulosus acetylcholinesterase 0.0311 1 1
Echinococcus granulosus acetylcholinesterase 0.0311 1 1
Loa Loa (eye worm) hypothetical protein 0.0311 1 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0311 1 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.0917 0.0917
Schistosoma mansoni serine/threonine protein kinase 0.0262 0.8261 0.8085
Onchocerca volvulus 0.0053 0.0917 0.5
Onchocerca volvulus 0.0053 0.0917 0.5
Onchocerca volvulus 0.0053 0.0917 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0037 0.0376 0.5
Echinococcus multilocularis acetylcholinesterase 0.0311 1 1
Brugia malayi Carboxylesterase family protein 0.0053 0.0917 0.0563
Loa Loa (eye worm) carboxylesterase 0.0053 0.0917 0.0917
Brugia malayi hypothetical protein 0.0053 0.0917 0.0563
Loa Loa (eye worm) hypothetical protein 0.0311 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0053 0.0917 0.5
Echinococcus multilocularis acetylcholinesterase 0.0311 1 1
Echinococcus granulosus raf serine:threonine protein kinase 0.0262 0.8261 0.8085
Loa Loa (eye worm) hypothetical protein 0.0053 0.0917 0.0917
Loa Loa (eye worm) hypothetical protein 0.0053 0.0917 0.0917
Trypanosoma cruzi cytochrome P450, putative 0.0037 0.0376 0.5
Loa Loa (eye worm) raf kinase 0.026 0.8216 0.8216
Brugia malayi Carboxylesterase family protein 0.0053 0.0917 0.0563
Loa Loa (eye worm) hypothetical protein 0.0053 0.0917 0.0917
Onchocerca volvulus 0.0053 0.0917 0.5
Mycobacterium tuberculosis Carboxylesterase LipT 0.0053 0.0917 0.5
Trypanosoma brucei cytochrome P450, putative 0.0037 0.0376 0.5
Loa Loa (eye worm) hypothetical protein 0.0053 0.0917 0.0917
Echinococcus granulosus carboxylesterase 5A 0.0311 1 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0053 0.0917 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 204 nM BindingDB_Patents: Raf/Mek Amplified Luminescence Proximity Homogeneous Assay. Raf/Mek amplified luminescence proximity homogeneous assay. ChEMBL. No reference
IC50 (binding) = 204 nM Raf/Mek Amplified Luminescence Proximity Homogeneous Assay BINDINGDB. No reference

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

No literature references available for this target.

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