Detailed information for compound 1726261

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 456.516 | Formula: C25H20N4O3S
  • H donors: 1 H acceptors: 5 LogP: 3.21 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cn1ncc(c1)c1cnc2c(c1)c(=O)c1cc(ccc1cc2)CS(=O)(=O)Nc1ccccc1
  • InChi: 1S/C25H20N4O3S/c1-29-15-20(14-27-29)19-12-23-24(26-13-19)10-9-18-8-7-17(11-22(18)25(23)30)16-33(31,32)28-21-5-3-2-4-6-21/h2-15,28H,16H2,1H3
  • InChiKey: KCVUBAFCQUOASV-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 MET proto-oncogene, receptor tyrosine kinase 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
Plasmodium vivax tubulin gamma chain, putative 0.0132 0.462 0.4008
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0041 0.0245 0.0245
Echinococcus multilocularis tubulin delta chain 0.0057 0.102 0.102
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0109 0.3539 0.2805
Plasmodium vivax tubulin alpha chain, putative 0.0184 0.7139 0.6814
Brugia malayi Tubulin gamma chain 0.0132 0.462 0.462
Echinococcus multilocularis tubulin alpha chain 0.0184 0.7139 0.7139
Loa Loa (eye worm) hypothetical protein 0.0184 0.7139 0.7139
Trichomonas vaginalis tubulin epsilon chain, putative 0.0184 0.7139 0.6814
Loa Loa (eye worm) tubulin alpha chain 0.0184 0.7139 0.7139
Trypanosoma cruzi tubulin gamma chain 0.0132 0.462 0.4008
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0114 0.3764 0.3764
Loa Loa (eye worm) hypothetical protein 0.0114 0.3764 0.3764
Loa Loa (eye worm) hypothetical protein 0.0127 0.4377 0.4377
Echinococcus multilocularis tubulin gamma 1 chain 0.0132 0.462 0.462
Echinococcus granulosus tubulin alpha 0.0132 0.462 0.462
Loa Loa (eye worm) tubulin beta chain 0.0057 0.102 0.102
Schistosoma mansoni tubulin subunit epsilon 0.0132 0.462 0.462
Echinococcus multilocularis Tubulin alpha 1 chain 0.0184 0.7139 0.7139
Plasmodium vivax tubulin alpha chain, putative 0.0184 0.7139 0.6814
Loa Loa (eye worm) tubulin alpha chain 0.0184 0.7139 0.7139
Echinococcus granulosus tubulin alpha chain 0.0184 0.7139 0.7139
Brugia malayi hypothetical protein 0.0041 0.0245 0.0245
Trichomonas vaginalis tubulin beta chain, putative 0.0184 0.7139 0.6814
Echinococcus multilocularis Tubulin alpha 1 chain 0.0184 0.7139 0.7139
Echinococcus multilocularis hypothetical protein 0.0184 0.7139 0.7139
Leishmania major alpha tubulin 0.0184 0.7139 0.6814
Schistosoma mansoni tubulin subunit alpha 0.0184 0.7139 0.7139
Loa Loa (eye worm) tubulin alpha-2 chain 0.0184 0.7139 0.7139
Plasmodium falciparum alpha tubulin 2 0.0184 0.7139 0.6814
Loa Loa (eye worm) alpha-tubulin 0.0184 0.7139 0.7139
Leishmania major epsilon tubulin, putative 0.0132 0.462 0.4008
Echinococcus multilocularis tubulin alpha 1C chain 0.0184 0.7139 0.7139
Echinococcus multilocularis tubulin alpha chain 0.0184 0.7139 0.7139
Echinococcus granulosus Tubulin alpha 1 chain 0.0184 0.7139 0.7139
Trypanosoma brucei alpha tubulin 0.0184 0.7139 0.6814
Trypanosoma cruzi alpha tubulin, putative 0.0184 0.7139 0.6814
Echinococcus granulosus tubulin alpha 3 chain 0.0184 0.7139 0.7139
Trichomonas vaginalis tubulin gamma chain, putative 0.0132 0.462 0.4008
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0041 0.0245 0.0245
Trypanosoma brucei tubulin gamma chain 0.0132 0.462 0.4008
Schistosoma mansoni hypothetical protein 0.0078 0.2022 0.2022
Trichomonas vaginalis tubulin, putative 0.0074 0.1857 0.0932
Loa Loa (eye worm) hypothetical protein 0.0109 0.3539 0.3539
Echinococcus granulosus peroxisome assembly protein 26 0.0184 0.7139 0.7139
Echinococcus granulosus tubulin alpha chain 0.0184 0.7139 0.7139
Brugia malayi Tubulin alpha chain 0.0057 0.102 0.102
Schistosoma mansoni transcription factor LCR-F1 0.0041 0.0245 0.0245
Mycobacterium tuberculosis Cell division protein FtsZ 0.0057 0.102 0.5
Schistosoma mansoni tubulin subunit delta 0.0057 0.102 0.102
Echinococcus multilocularis Tubulin alpha 1 chain 0.0184 0.7139 0.7139
Trichomonas vaginalis tubulin beta chain, putative 0.0184 0.7139 0.6814
Echinococcus granulosus tubulin subunit TubB 0.0184 0.7139 0.7139
Brugia malayi tubulin alpha chain - mouse 0.0184 0.7139 0.7139
Schistosoma mansoni tubulin subunit alpha 0.0184 0.7139 0.7139
Trichomonas vaginalis tubulin beta chain, putative 0.0184 0.7139 0.6814
Schistosoma mansoni tubulin subunit gamma 0.0132 0.462 0.462
Echinococcus multilocularis tubulin alpha 3 chain 0.0184 0.7139 0.7139
Echinococcus multilocularis tubulin alpha chain 0.0184 0.7139 0.7139
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0127 0.4377 0.3738
Plasmodium falciparum tubulin epsilon chain, putative 0.0132 0.462 0.4008
Leishmania major alpha tubulin 0.0184 0.7139 0.6814
Echinococcus granulosus tubulin alpha 1C chain 0.0184 0.7139 0.7139
Brugia malayi tubulin alpha-2 chain 0.0184 0.7139 0.7139
Trichomonas vaginalis tubulin alpha chain, putative 0.0074 0.1857 0.0932
Treponema pallidum cell division protein FtsZ 0.0057 0.102 0.5
Loa Loa (eye worm) tubulin gamma chain 0.0132 0.462 0.462
Leishmania major alpha tubulin 0.0184 0.7139 0.6814
Leishmania major alpha tubulin 0.0184 0.7139 0.6814
Echinococcus granulosus tubulin alpha chain 0.0184 0.7139 0.7139
Schistosoma mansoni alpha tubulin 0.0184 0.7139 0.7139
Brugia malayi Tubulin alpha chain 0.0184 0.7139 0.7139
Echinococcus granulosus tubulin gamma 1 chain 0.0132 0.462 0.462
Echinococcus multilocularis tubulin alpha 0.0132 0.462 0.462
Echinococcus granulosus tubulin alpha chain 0.0184 0.7139 0.7139
Plasmodium vivax tubulin epsilon chain, putative 0.0132 0.462 0.4008
Loa Loa (eye worm) alpha-tubulin 0.0184 0.7139 0.7139
Giardia lamblia Alpha-tubulin 0.0184 0.7139 0.6814
Brugia malayi alpha-tubulin 0.0184 0.7139 0.7139
Entamoeba histolytica tubulin alpha-1 chain 0.0184 0.7139 0.7067
Schistosoma mansoni alpha tubulin 0.0184 0.7139 0.7139
Trypanosoma brucei epsilon tubulin 0.0132 0.462 0.4008
Trypanosoma brucei alpha tubulin 0.0184 0.7139 0.6814
Leishmania major alpha tubulin 0.0184 0.7139 0.6814
Leishmania major alpha tubulin 0.0184 0.7139 0.6814
Echinococcus granulosus Tubulin alpha 1 chain 0.0184 0.7139 0.7139
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0114 0.3764 0.3764
Echinococcus multilocularis tubulin epsilon chain 0.0132 0.462 0.462
Wolbachia endosymbiont of Brugia malayi cell division protein FtsZ 0.0057 0.102 0.5
Trichomonas vaginalis tubulin beta chain, putative 0.0074 0.1857 0.0932
Plasmodium falciparum tubulin gamma chain 0.0132 0.462 0.4008
Echinococcus granulosus tubulin alpha 1C chain 0.0184 0.7139 0.7139
Onchocerca volvulus 0.0074 0.1857 0.5
Schistosoma mansoni tubulin subunit alpha 0.0184 0.7139 0.7139
Plasmodium falciparum alpha tubulin 1 0.0184 0.7139 0.6814
Toxoplasma gondii alpha tubulin TUBA1 0.0184 0.7139 0.6814
Trypanosoma brucei epsilon tubulin 0.0132 0.462 0.4008
Brugia malayi Tubulin beta chain 0.0057 0.102 0.102
Schistosoma mansoni hypothetical protein 0.0041 0.0245 0.0245
Mycobacterium ulcerans cell division protein FtsZ 0.0057 0.102 0.5
Echinococcus multilocularis tubulin subunit TubB 0.0184 0.7139 0.7139
Leishmania major gamma-tubulin 0.0132 0.462 0.4008
Trichomonas vaginalis tubulin, putative 0.0074 0.1857 0.0932
Leishmania major alpha tubulin 0.0184 0.7139 0.6814
Brugia malayi Cell division protein ftsZ 0.0057 0.102 0.102
Echinococcus multilocularis tubulin alpha chain 0.0184 0.7139 0.7139
Mycobacterium leprae cell division protein FtsZ 0.0057 0.102 0.5
Trichomonas vaginalis tubulin alpha chain, putative 0.0074 0.1857 0.0932
Trypanosoma cruzi epsilon tubulin, putative 0.0132 0.462 0.4008
Schistosoma mansoni tubulin subunit alpha 0.0057 0.102 0.102
Entamoeba histolytica tubulin alpha chain, putative 0.0184 0.7139 0.7067
Trypanosoma brucei beta tubulin 0.0132 0.462 0.4008
Loa Loa (eye worm) hypothetical protein 0.0078 0.2022 0.2022
Brugia malayi latrophilin 2 splice variant baaae 0.0078 0.2022 0.2022
Trichomonas vaginalis tubulin beta chain, putative 0.0184 0.7139 0.6814
Echinococcus multilocularis tubulin alpha 3 chain 0.0184 0.7139 0.7139
Toxoplasma gondii alpha-tubulin I, putative 0.0184 0.7139 0.6814
Trichomonas vaginalis tubulin gamma chain, putative 0.0132 0.462 0.4008
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0074 0.1857 0.0932
Trichomonas vaginalis tubulin beta chain, putative 0.0184 0.7139 0.6814
Brugia malayi Calcitonin receptor-like protein seb-1 0.0114 0.3764 0.3764
Trichomonas vaginalis tubulin beta chain, putative 0.0184 0.7139 0.6814
Entamoeba histolytica tubulin gamma chain 0.0132 0.462 0.4485
Leishmania major alpha tubulin 0.0184 0.7139 0.6814
Giardia lamblia Gamma tubulin 0.0132 0.462 0.4008
Echinococcus granulosus tubulin alpha chain 0.0184 0.7139 0.7139
Echinococcus granulosus alpha tubulin 0.0184 0.7139 0.7139
Echinococcus multilocularis tubulin alpha chain 0.0184 0.7139 0.7139
Trichomonas vaginalis tubulin alpha chain, putative 0.0074 0.1857 0.0932
Loa Loa (eye worm) tubulin alpha 2 0.0127 0.4377 0.4377
Loa Loa (eye worm) tubulin alpha 2 0.0127 0.4377 0.4377
Schistosoma mansoni alpha tubulin 0.0184 0.7139 0.7139
Trypanosoma brucei alpha tubulin 0.0184 0.7139 0.6814
Trichomonas vaginalis tubulin alpha chain, putative 0.0132 0.462 0.4008
Echinococcus multilocularis tubulin alpha 1C chain 0.0184 0.7139 0.7139
Trypanosoma brucei alpha tubulin, putative 0.0074 0.1857 0.0932
Echinococcus granulosus Tubulin alpha 1 chain 0.0184 0.7139 0.7139
Giardia lamblia Alpha-tubulin 0.0184 0.7139 0.6814
Leishmania major alpha tubulin 0.0184 0.7139 0.6814
Loa Loa (eye worm) tubulin alpha-3 chain 0.0109 0.3539 0.3539
Trypanosoma cruzi epsilon tubulin, putative 0.0132 0.462 0.4008
Brugia malayi Tubulin alpha-2 chain 0.0184 0.7139 0.7139
Leishmania major alpha tubulin 0.0184 0.7139 0.6814
Leishmania major alpha tubulin 0.0184 0.7139 0.6814
Schistosoma mansoni tubulin subunit beta 0.0057 0.102 0.102
Toxoplasma gondii tubulin/FtsZ family, GTPase domain-containing protein 0.0132 0.462 0.4008
Echinococcus granulosus tubulin delta chain 0.0057 0.102 0.102
Loa Loa (eye worm) alpha-tubulin isotype 2 0.0127 0.4377 0.4377
Echinococcus granulosus tubulin alpha 3 chain 0.0184 0.7139 0.7139
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0184 0.7139 0.6814
Trichomonas vaginalis tubulin epsilon chain, putative 0.0184 0.7139 0.6814
Loa Loa (eye worm) tubulin alpha 2 0.0052 0.0777 0.0777
Trypanosoma brucei epsilon tubulin 0.0132 0.462 0.4008
Leishmania major alpha tubulin 0.0184 0.7139 0.6814
Brugia malayi Tubulin alpha-2 chain 0.0184 0.7139 0.7139
Echinococcus multilocularis peroxisome assembly protein 26 0.0184 0.7139 0.7139
Trypanosoma brucei alpha tubulin 0.0184 0.7139 0.6814
Echinococcus granulosus tubulin epsilon chain 0.0132 0.462 0.462
Brugia malayi Tubulin beta chain 0.0074 0.1857 0.1857

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 33 nM Inhibition of c-MET (unknown origin)-catalyzed N-biotinylated EQEDEPEGDYFEWLECONH2 phosphorylation by TR-FRET assay ChEMBL. 23379595
Inhibition (ADMET) = 28 % Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate at 10 uM by LC-MS-MS analysis relative to control ChEMBL. 23379595
TDI (ADMET) = 50 % Time dependent inhibition of CYP3A4 in human liver microsomes using testosterone as substrate at 10 uM preincubated for 30 mins by LC-MS-MS analysis relative to control ChEMBL. 23379595

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.