Detailed information for compound 1773634

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 447.553 | Formula: C24H25N5O2S
  • H donors: 1 H acceptors: 3 LogP: 2.97 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSc1ccccc1c1oc2c(c1)c(cnc2N)c1cnn(c1)C1CCN(CC1)C(=O)C
  • InChi: 1S/C24H25N5O2S/c1-15(30)28-9-7-17(8-10-28)29-14-16(12-27-29)20-13-26-24(25)23-19(20)11-21(31-23)18-5-3-4-6-22(18)32-2/h3-6,11-14,17H,7-10H2,1-2H3,(H2,25,26)
  • InChiKey: NXNILAJGBIVOOD-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 mitogen-activated protein kinase kinase kinase 7 Starlite/ChEMBL References
Homo sapiens TGF-beta activated kinase 1/MAP3K7 binding protein 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis kinase protein Get druggable targets OG5_132679 All targets in OG5_132679
Echinococcus granulosus 3'partial|mitogen activated protein kinase kinase kinase Get druggable targets OG5_132679 All targets in OG5_132679
Echinococcus multilocularis kinase protein Get druggable targets OG5_132679 All targets in OG5_132679
Echinococcus multilocularis mitogen activated protein kinase kinase kinase Get druggable targets OG5_132679 All targets in OG5_132679
Echinococcus granulosus 5'partial|3'partial|mitogen activated protein kinase kinase kinase Get druggable targets OG5_132679 All targets in OG5_132679
Echinococcus multilocularis mitogen activated protein kinase kinase kinase Get druggable targets OG5_132679 All targets in OG5_132679
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 7 Get druggable targets OG5_132679 All targets in OG5_132679
Echinococcus multilocularis mitogen activated protein kinase kinase kinase Get druggable targets OG5_132679 All targets in OG5_132679
Echinococcus multilocularis mitogen activated protein kinase kinase kinase Get druggable targets OG5_132679 All targets in OG5_132679
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_132679 All targets in OG5_132679
Loa Loa (eye worm) TKL/MLK/TAK1 protein kinase Get druggable targets OG5_132679 All targets in OG5_132679
Echinococcus granulosus mitogen activated protein kinase kinase kinase Get druggable targets OG5_132679 All targets in OG5_132679
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
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0129 0.0082 0.0082
Entamoeba histolytica protein kinase domain containing protein 0.115 0.427 0.5
Echinococcus multilocularis kinase protein 0.0129 0.0082 0.0082
Echinococcus multilocularis kinase protein 0.0129 0.0082 0.0082
Loa Loa (eye worm) CMGC/CK2 protein kinase 0.115 0.427 0.427
Schistosoma mansoni protein kinase 0.115 0.427 0.4269
Echinococcus multilocularis proto oncogene serine:threonine protein kinase 0.2547 1 1
Trichomonas vaginalis CMGC family protein kinase 0.115 0.427 1
Plasmodium vivax unspecified product 0.115 0.427 0.5
Leishmania major casein kinase II, putative 0.115 0.427 0.5
Trichomonas vaginalis CMGC family protein kinase 0.115 0.427 1
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0109 0.0002 0.0002
Echinococcus multilocularis casein kinase ii subunit alpha 0.115 0.427 0.427
Plasmodium falciparum casein kinase 2, alpha subunit 0.115 0.427 0.5
Echinococcus multilocularis voltage gated potassium channel 0.0109 0.0002 0.0002
Loa Loa (eye worm) CAMK/CAMKL/PASK protein kinase 0.1109 0.4102 0.4102
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0129 0.0082 0.0082
Echinococcus granulosus proto oncogene serine:threonine protein kinase 0.2547 1 1
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0129 0.0082 0.0082
Echinococcus granulosus voltage gated potassium channel 0.0109 0.0002 0.0002
Schistosoma mansoni serine/threonine protein kinase 0.2547 1 1
Echinococcus granulosus 5'partial|3'partial|mitogen activated protein kinase kinase kinase 0.0129 0.0082 0.0082
Plasmodium vivax casein kinase 2, alpha subunit, putative 0.115 0.427 0.5
Trypanosoma cruzi casein kinase II, putative 0.115 0.427 0.5
Mycobacterium leprae Possible transporter protein 0.0109 0.0002 0.5
Brugia malayi aryl hydrocarbon receptor nuclear translocator protein, putative 0.0109 0.0002 0.0002
Echinococcus granulosus casein kinase ii subunit alpha 0.115 0.427 0.427
Brugia malayi Casein kinase II, alpha chain 0.115 0.427 0.427
Loa Loa (eye worm) CAMK/PIM protein kinase 0.2547 1 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0109 0.0002 0.0002
Echinococcus granulosus 3'partial|mitogen activated protein kinase kinase kinase 0.0129 0.0082 0.0082
Toxoplasma gondii CMGC kinase, CK2 family 0.115 0.427 0.5
Trichomonas vaginalis CMGC family protein kinase 0.115 0.427 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0109 0.0002 0.0002
Echinococcus granulosus single minded 2 0.0109 0.0002 0.0002
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 7 0.0129 0.0082 0.0082
Trichomonas vaginalis CMGC family protein kinase 0.115 0.427 1
Trichomonas vaginalis CMGC family protein kinase 0.115 0.427 1
Trichomonas vaginalis CMGC family protein kinase 0.115 0.427 1
Giardia lamblia Kinase, CMGC CK2 0.115 0.427 0.5
Trichomonas vaginalis CMGC family protein kinase 0.115 0.427 1
Trypanosoma brucei Casein kinase II 0.115 0.427 1
Loa Loa (eye worm) hypothetical protein 0.0109 0.0002 0.0002
Entamoeba histolytica casein kinase, putative 0.115 0.427 0.5
Brugia malayi Serine/threonine-protein kinase Pim-3 0.2547 1 1
Onchocerca volvulus Serine\/threonine protein kinase homolog 0.2547 1 1
Loa Loa (eye worm) CAMK/PIM protein kinase 0.2547 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.43 uM Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP ChEMBL. 23850198
IC50 (binding) = 0.5 uM Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation ChEMBL. 23850198

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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