Detailed information for compound 430730

Basic information

Technical information
  • TDR Targets ID: 430730
  • Name: N-[3-(morpholine-4-carbonyl)-4,5,6,7-tetrahyd ro-1-benzothiophen-2-yl]thiophene-2-carboxami de
  • MW: 376.493 | Formula: C18H20N2O3S2
  • H donors: 1 H acceptors: 2 LogP: 3.65 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1c(sc2c1CCCC2)NC(=O)c1cccs1)N1CCOCC1
  • InChi: 1S/C18H20N2O3S2/c21-16(14-6-3-11-24-14)19-17-15(12-4-1-2-5-13(12)25-17)18(22)20-7-9-23-10-8-20/h3,6,11H,1-2,4-5,7-10H2,(H,19,21)
  • InChiKey: UPGDQYJCIIKXIA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydrobenzothiophen-2-yl]thiophene-2-carboxamide
  • N-[3-[morpholino(oxo)methyl]-4,5,6,7-tetrahydrobenzothiophen-2-yl]-2-thiophenecarboxamide
  • N-(3-morpholin-4-ylcarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2-carboxamide
  • N-[3-(morpholino-oxomethyl)-4,5,6,7-tetrahydrobenzothiophen-2-yl]-2-thiophenecarboxamide
  • Oprea1_585888
  • ZINC00972540
  • BAS 00486630
  • AE-848/11146045
  • ST004174
  • Oprea1_678488

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens kinesin family member 11 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium yoelii Kinesin motor domain, putative Get druggable targets OG5_128460 All targets in OG5_128460
Schistosoma mansoni kinesin eg-5 Get druggable targets OG5_128460 All targets in OG5_128460
Plasmodium falciparum kinesin-5 Get druggable targets OG5_128460 All targets in OG5_128460
Loa Loa (eye worm) kinesin-like protein KLP2 Get druggable targets OG5_128460 All targets in OG5_128460
Plasmodium vivax kinesin-5 Get druggable targets OG5_128460 All targets in OG5_128460
Giardia lamblia Kinesin-5 Get druggable targets OG5_128460 All targets in OG5_128460
Entamoeba histolytica kinesin, putative Get druggable targets OG5_128460 All targets in OG5_128460
Candida albicans kinesin motor domain protein similar to S. cerevisiae KIP1 (YBL063W) microtubule motor complex protein Get druggable targets OG5_128460 All targets in OG5_128460
Echinococcus granulosus kinesin family 1 Get druggable targets OG5_128460 All targets in OG5_128460
Cryptosporidium hominis kinesin-like boursin Get druggable targets OG5_128460 All targets in OG5_128460
Candida albicans kinesin motor domain protein similar to S. cerevisiae KIP1 (YBL063W) microtubule motor complex protein Get druggable targets OG5_128460 All targets in OG5_128460
Plasmodium berghei kinesin-5, putative Get druggable targets OG5_128460 All targets in OG5_128460
Brugia malayi Kinesin motor domain containing protein Get druggable targets OG5_128460 All targets in OG5_128460
Neospora caninum hypothetical protein Get druggable targets OG5_128460 All targets in OG5_128460
Plasmodium knowlesi kinesin-5, putative Get druggable targets OG5_128460 All targets in OG5_128460
Toxoplasma gondii kinesin motor domain-containing protein Get druggable targets OG5_128460 All targets in OG5_128460
Schistosoma japonicum ko:K10398 kinesin family member 11, putative Get druggable targets OG5_128460 All targets in OG5_128460
Cryptosporidium parvum kinesin-like boursin, putative Get druggable targets OG5_128460 All targets in OG5_128460
Echinococcus multilocularis kinesin family 1 Get druggable targets OG5_128460 All targets in OG5_128460
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
Loa Loa (eye worm) kinesin-like protein KLP2 0.0032 0.0291 0.0166
Schistosoma mansoni tyrosine kinase 0.0198 0.3042 0.3042
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0042 0.0455 0.0455
Brugia malayi Hemopexin family protein 0.0032 0.0282 0.0157
Schistosoma mansoni tyrosine kinase 0.0042 0.0455 0.0455
Brugia malayi Matrixin family protein 0.0054 0.0653 0.0532
Loa Loa (eye worm) AGC/PKA protein kinase 0.0132 0.1954 0.1851
Onchocerca volvulus Matrix metalloproteinase homolog 0.0049 0.0579 1
Trypanosoma cruzi cAMP-dependent protein kinase catalytic subunit 2 0.0132 0.1954 0.22
Plasmodium falciparum kinesin-5 0.0032 0.0291 0.149
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0198 0.3042 0.3042
Echinococcus multilocularis tyrosine protein kinase Blk 0.0038 0.0393 0.0393
Schistosoma mansoni hypothetical protein 0.0032 0.0282 0.0282
Mycobacterium leprae PROBABLE HYDROLASE 0.0027 0.0208 0.5
Echinococcus granulosus mitogen activated protein kinase 11 0.0549 0.8882 0.8882
Trypanosoma brucei cAMP-dependent protein kinase catalytic subunit 2 0.0132 0.1954 0.22
Schistosoma mansoni serine/threonine protein kinase 0.0132 0.1954 0.1954
Trypanosoma cruzi cAMP-dependent protein kinase catalytic subunit 3 0.0132 0.1954 0.22
Loa Loa (eye worm) hypothetical protein 0.0027 0.0208 0.0082
Trypanosoma brucei cAMP-dependent protein kinase catalytic subunit 1 0.0132 0.1954 0.22
Schistosoma mansoni tyrosine kinase 0.0327 0.5193 0.5193
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit 0.0132 0.1954 0.1954
Leishmania major protein kinase A catalytic subunit isoform 1 0.0132 0.1954 0.22
Giardia lamblia Kinase, AGC PKA 0.0132 0.1954 1
Schistosoma mansoni tyrosine kinase 0.0332 0.5269 0.5269
Schistosoma mansoni serine/threonine protein kinase 0.0132 0.1954 0.1954
Echinococcus granulosus cAMP dependent protein kinase catalytic subunit 0.0132 0.1954 0.1954
Trypanosoma brucei protein kinase A catalytic subunit, putative 0.0132 0.1954 0.22
Schistosoma mansoni tyrosine kinase 0.0327 0.5193 0.5193
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0332 0.5269 0.5269
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit 0.0132 0.1954 0.1954
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit 0.0132 0.1954 0.1954
Loa Loa (eye worm) TK/EGFR protein kinase 0.0616 1 1
Loa Loa (eye worm) matrixin family protein 0.0049 0.0579 0.0457
Trichomonas vaginalis AGC family protein kinase 0.0132 0.1954 0.5
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0042 0.0455 0.0455
Schistosoma mansoni tyrosine kinase 0.0332 0.5269 0.5269
Echinococcus multilocularis epidermal growth factor receptor 0.0332 0.5269 0.5269
Echinococcus multilocularis mitogen activated protein kinase 14 0.0549 0.8882 0.8882
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0198 0.3042 0.3042
Echinococcus granulosus tyrosine protein kinase Fyn 0.0042 0.0455 0.0455
Toxoplasma gondii AGC kinase 0.0132 0.1954 1
Echinococcus granulosus kinesin family 1 0.0247 0.3869 0.3869
Onchocerca volvulus 0.0032 0.0282 0.3431
Mycobacterium ulcerans hydrolase 0.0027 0.0208 0.5
Toxoplasma gondii kinesin motor domain-containing protein 0.0032 0.0291 0.149
Echinococcus multilocularis mitogen activated protein kinase 14 0.0549 0.8882 0.8882
Schistosoma mansoni tyrosine kinase 0.0616 1 1
Trypanosoma cruzi cAMP-dependent protein kinase catalytic subunit 3 0.0132 0.1954 0.22
Echinococcus granulosus epidermal growth factor receptor 0.0616 1 1
Trypanosoma brucei mitogen-activated protein kinase 3, putative 0.0549 0.8882 1
Schistosoma mansoni kinesin eg-5 0.0032 0.0291 0.0291
Echinococcus multilocularis mitogen activated protein kinase 11 0.0549 0.8882 0.8882
Loa Loa (eye worm) TK protein kinase 0.0038 0.0393 0.0269
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0038 0.0393 0.0393
Plasmodium falciparum cAMP-dependent protein kinase catalytic subunit 0.0132 0.1954 1
Echinococcus granulosus mitogen activated protein kinase 14 0.0549 0.8882 0.8882
Echinococcus multilocularis 0.019 0.2922 0.2922
Entamoeba histolytica PH domain containing protein kinase, putative 0.0132 0.1954 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0042 0.0455 0.0455
Echinococcus multilocularis epidermal growth factor receptor 0.0616 1 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0042 0.0455 0.0455
Loa Loa (eye worm) TK/INSR protein kinase 0.0198 0.3042 0.2953
Schistosoma mansoni tyrosine kinase 0.0327 0.5193 0.5193
Echinococcus granulosus cAMP dependent protein kinase catalytic subunit 0.0132 0.1954 0.1954
Plasmodium vivax cAMP-dependent protein kinase catalytic subunit, putative 0.0132 0.1954 1
Brugia malayi Protein kinase domain containing protein 0.0198 0.3042 0.2953
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0042 0.0455 0.0455
Echinococcus granulosus tyrosine protein kinase Src42A 0.0034 0.0317 0.0317
Trypanosoma cruzi cAMP-dependent protein kinase catalytic subunit 1 0.0132 0.1954 0.22
Loa Loa (eye worm) matrixin family protein 0.0054 0.0653 0.0532
Echinococcus granulosus tyrosine protein kinase Src64B 0.0042 0.0455 0.0455
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.0549 0.8882 1
Echinococcus multilocularis kinesin family 1 0.0247 0.3869 0.3869
Schistosoma mansoni tyrosine kinase 0.0042 0.0455 0.0455
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0027 0.0208 0.5
Schistosoma mansoni tyrosine kinase 0.0198 0.3042 0.3042
Echinococcus multilocularis tyrosine protein kinase HCK 0.0034 0.0329 0.0329
Leishmania major protein kinase A catalytic subunit isoform 2 0.0132 0.1954 0.22
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0042 0.0455 0.0455
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0042 0.0455 0.0455
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.0549 0.8882 0.8868
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0042 0.0455 0.0455
Entamoeba histolytica protein kinase, putative 0.0034 0.0329 0.1681
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0042 0.0455 0.0455
Echinococcus granulosus tyrosine protein kinase Fyn 0.0042 0.0455 0.0455
Loa Loa (eye worm) hypothetical protein 0.0132 0.1954 0.1851
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0549 0.8882 1
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0022 0.0127 0.0127
Echinococcus multilocularis mitogen activated protein kinase 11 0.0549 0.8882 0.8882
Echinococcus granulosus tyrosine kinase 0.0038 0.0393 0.0393
Entamoeba histolytica kinesin, putative 0.0032 0.0291 0.149
Brugia malayi Kinesin motor domain containing protein 0.0032 0.0291 0.0166
Toxoplasma gondii protein kinase, cAMP-dependent, catalytic chain 0.0132 0.1954 1
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0042 0.0455 0.0455
Onchocerca volvulus Matrilysin homolog 0.0049 0.0579 1
Schistosoma mansoni hypothetical protein 0.0215 0.3335 0.3335
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0027 0.0208 0.0082
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0034 0.0317 0.0317
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit 0.0132 0.1954 0.1954
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0081 0.1104 0.1104
Entamoeba histolytica PH domain containing protein kinase, putative 0.0132 0.1954 1
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0042 0.0455 0.0455
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0038 0.0393 0.0393
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0042 0.0455 0.0455
Toxoplasma gondii AGC kinase 0.0132 0.1954 1
Echinococcus granulosus epidermal growth factor receptor 0.0332 0.5269 0.5269
Brugia malayi SRC-1 0.0042 0.0455 0.0332
Brugia malayi protein-tyrosine kinase 0.0038 0.0393 0.0269
Brugia malayi P38 map kinase family protein 2 0.0549 0.8882 0.8868
Leishmania major protein kinase A catalytic subunit 0.0132 0.1954 0.22
Echinococcus granulosus enhancer of mRNA decapping protein 4 0.0122 0.1787 0.1787
Echinococcus granulosus cAMP dependent protein kinase catalytic subunit 0.0132 0.1954 0.1954
Echinococcus multilocularis insulin receptor 0.0198 0.3042 0.3042
Loa Loa (eye worm) SRC-1 0.0042 0.0455 0.0332
Echinococcus granulosus tyrosine protein kinase Blk 0.0038 0.0393 0.0393
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0081 0.1104 0.1104
Brugia malayi cAMP-dependent protein kinase catalytic subunit, putative 0.0132 0.1954 0.1851
Echinococcus granulosus tyrosine protein kinase HCK 0.0034 0.0329 0.0329
Echinococcus granulosus insulin receptor 0.0198 0.3042 0.3042
Schistosoma mansoni serine/threonine protein kinase 0.0132 0.1954 0.1954
Loa Loa (eye worm) TK protein kinase 0.0034 0.0329 0.0204
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0549 0.8882 1
Loa Loa (eye worm) AGC/PKA protein kinase 0.0132 0.1954 0.1851
Echinococcus granulosus tyrosine protein kinase Src42A 0.0042 0.0455 0.0455
Echinococcus granulosus tyrosine protein kinase Lyn 0.0052 0.0622 0.0622
Echinococcus multilocularis tyrosine protein kinase Srms 0.0038 0.0393 0.0393
Echinococcus multilocularis enhancer of mRNA decapping protein 4 0.0122 0.1787 0.1787

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 1.8 uM Inhibition of KSP in A549 cells assessed by MPM-2 cytoblot assay ChEMBL. 17498954
EC50 (binding) = 1.8 uM Inhibition of KSP in A549 cells assessed by MPM-2 cytoblot assay ChEMBL. 17498954
EC50 (functional) = 7.2 uM Cytotoxicity against A549 cells after 60 hrs ChEMBL. 17498954
EC50 (functional) = 7.2 uM Cytotoxicity against A549 cells after 60 hrs ChEMBL. 17498954
IC50 (binding) = 4.3 uM Inhibition of human KSP expressed in Escherichia coli assessed by ATPase assay ChEMBL. 17498954
IC50 (binding) = 4.3 uM Inhibition of human KSP expressed in Escherichia coli assessed by ATPase assay ChEMBL. 17498954

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 17498954

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.