Detailed information for compound 992271

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 517.045 | Formula: C27H25ClN6OS
  • H donors: 1 H acceptors: 3 LogP: 5.23 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: N#Cc1cnc2c(c1Nc1ccc(c(c1)Cl)Sc1nccn1C)ccc(c2)/C=C/CN1CCOCC1
  • InChi: 1S/C27H25ClN6OS/c1-33-10-8-30-27(33)36-25-7-5-21(16-23(25)28)32-26-20(17-29)18-31-24-15-19(4-6-22(24)26)3-2-9-34-11-13-35-14-12-34/h2-8,10,15-16,18H,9,11-14H2,1H3,(H,31,32)/b3-2+
  • InChiKey: KZDAIKQVGILBGU-NSCUHMNNSA-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 mitogen-activated protein kinase kinase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Cryptosporidium parvum protein kinase NPK2 Get druggable targets OG5_127304 All targets in OG5_127304
Candida albicans likely MAP kinase kinase that can functionally substitute for S. cerevisiae STE7 (YDL159W) Get druggable targets OG5_127304 All targets in OG5_127304
Leishmania donovani mitogen-activated protein kinase kinase 5 Get druggable targets OG5_127304 All targets in OG5_127304
Trichomonas vaginalis STE family protein kinase Get druggable targets OG5_127304 All targets in OG5_127304
Brugia malayi Dual specificity mitogen-activated protein kinase kinase mek-2 Get druggable targets OG5_127304 All targets in OG5_127304
Echinococcus granulosus dual specificity mitogen activated protein Get druggable targets OG5_127304 All targets in OG5_127304
Trichomonas vaginalis STE family protein kinase Get druggable targets OG5_127304 All targets in OG5_127304
Trypanosoma brucei gambiense protein kinase, putative,MAP kinase kinase, putative Get druggable targets OG5_127304 All targets in OG5_127304
Loa Loa (eye worm) STE/STE7/MEK1 protein kinase Get druggable targets OG5_127304 All targets in OG5_127304
Schistosoma japonicum Dual specificity mitogen-activated protein kinase kinase 2, putative Get druggable targets OG5_127304 All targets in OG5_127304
Trypanosoma congolense mitogen-activated protein kinase kinase 5 Get druggable targets OG5_127304 All targets in OG5_127304
Candida albicans member of the HOG1 MAPK cascade Get druggable targets OG5_127304 All targets in OG5_127304
Cryptosporidium hominis protein kinase NPK2 (EC 2.7.1.-) Get druggable targets OG5_127304 All targets in OG5_127304
Schistosoma japonicum Dual specificity mitogen-activated protein kinase kinase 1, putative Get druggable targets OG5_127304 All targets in OG5_127304
Leishmania mexicana protein kinase, putative,mitogen activated protein kinase, putative Get druggable targets OG5_127304 All targets in OG5_127304
Trypanosoma cruzi mitogen-activated protein kinase kinase 5 Get druggable targets OG5_127304 All targets in OG5_127304
Leishmania infantum mitogen-activated protein kinase kinase 5, putative;with=GeneDB:LmxM36.0860 Get druggable targets OG5_127304 All targets in OG5_127304
Echinococcus multilocularis dual specificity mitogen activated protein Get druggable targets OG5_127304 All targets in OG5_127304
Trypanosoma brucei mitogen-activated protein kinase kinase 5 Get druggable targets OG5_127304 All targets in OG5_127304
Leishmania braziliensis mitogen-activated protein kinase kinase 5, putative;with=GeneDB:LmxM36.0860 Get druggable targets OG5_127304 All targets in OG5_127304
Giardia lamblia Kinase, STE STE20 Get druggable targets OG5_127304 All targets in OG5_127304
Schistosoma mansoni protein kinase Get druggable targets OG5_127304 All targets in OG5_127304
Candida albicans likely MAP kinase kinase that can functionally substitute for S. cerevisiae STE7 (YDL159W) Get druggable targets OG5_127304 All targets in OG5_127304
Trichomonas vaginalis STE family protein kinase Get druggable targets OG5_127304 All targets in OG5_127304
Leishmania major mitogen-activated protein kinase kinase 5, putative;with=GeneDB:LmxM36.0860 Get druggable targets OG5_127304 All targets in OG5_127304
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 Diphthamide biosynthesis protein 7 homolog 0.2419 0.2603 0.5
Echinococcus granulosus Cyclin dependent kinase 2 associated protein 0.2419 0.2603 1
Trichomonas vaginalis STE family protein kinase 0.0115 0.0092 0.5
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0031 0 0.5
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase 0.9203 1 1
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0055 0.0026 0.0085
Schistosoma mansoni deleted in oral cancer 1/cdk2-associated protein-like 0.2419 0.2603 0.2584
Echinococcus granulosus dual specificity mitogen activated protein 0.0115 0.0092 0.0339
Trypanosoma cruzi mitogen-activated protein kinase kinase 5 0.0115 0.0092 0.5
Schistosoma mansoni serine/threonine protein kinase 0.9203 1 1
Loa Loa (eye worm) hypothetical protein 0.2419 0.2603 0.2534
Schistosoma mansoni protein kinase 0.0115 0.0092 0.0066
Trypanosoma brucei mitogen-activated protein kinase kinase 5 0.0115 0.0092 0.5
Trichomonas vaginalis STE family protein kinase 0.0115 0.0092 0.5
Echinococcus multilocularis Cyclin dependent kinase 2 associated protein 0.2419 0.2603 1
Trichomonas vaginalis STE family protein kinase 0.0115 0.0092 0.5
Echinococcus multilocularis dual specificity mitogen activated protein 0.0115 0.0092 0.0256
Leishmania major mitogen-activated protein kinase kinase 5, putative;with=GeneDB:LmxM36.0860 0.0115 0.0092 0.5
Brugia malayi hypothetical protein 0.7914 0.8594 0.8581
Entamoeba histolytica protein kinase, putative 0.0031 0 0.5
Giardia lamblia Kinase, STE STE20 0.0115 0.0092 0.5

Activities

Activity type Activity value Assay description Source Reference
Cp (ADMET) = 22 ng/ml Plasma concentration in mouse at 50 mg/kg, po after 4 hrs ChEMBL. 18815050
Cp (ADMET) = 95 ng/ml Plasma concentration in mouse at 50 mg/kg, po after 2 hrs ChEMBL. 18815050
IC50 (binding) = 11 nM Inhibition of MEK1 by raf/MEK1/MAPK coupled assay ChEMBL. 18815050
IC50 (functional) = 27 nM Antiproliferative activity against human LoVo cells by SRB assay ChEMBL. 18815050
IC50 (functional) = 39 nM Antiproliferative activity against human BxPC3 cells by SRB assay ChEMBL. 18815050

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 18815050

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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