Detailed information for compound 616443

Basic information

Technical information
  • TDR Targets ID: 616443
  • Name: 2-[(5-nitrothiophene-2-carbonyl)amino]-6-(phe nylmethyl)-5,7-dihydro-4H-thieno[5,4-c]pyridi ne-3-carboxamide
  • MW: 442.511 | Formula: C20H18N4O4S2
  • H donors: 2 H acceptors: 4 LogP: 3.77 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=O)c1c(sc2c1CCN(C2)Cc1ccccc1)NC(=O)c1ccc(s1)[N+](=O)[O-]
  • InChi: 1S/C20H18N4O4S2/c21-18(25)17-13-8-9-23(10-12-4-2-1-3-5-12)11-15(13)30-20(17)22-19(26)14-6-7-16(29-14)24(27)28/h1-7H,8-11H2,(H2,21,25)(H,22,26)
  • InChiKey: WUCTZQDTJCQEQP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[[(5-nitro-2-thienyl)-oxomethyl]amino]-6-(phenylmethyl)-5,7-dihydro-4H-thieno[5,4-c]pyridine-3-carboxamide
  • 6-(benzyl)-2-[(5-nitrothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[5,4-c]pyridine-3-carboxamide
  • 2-[(5-nitrothiophen-2-yl)carbonylamino]-6-(phenylmethyl)-5,7-dihydro-4H-thieno[5,4-c]pyridine-3-carboxamide
  • Oprea1_874544

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mycobacterium tuberculosis Pantoate--beta-alanine ligase PanC (pantothenate synthetase) (pantoate activating enzyme) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans pantoate--beta-alanine ligase Get druggable targets OG5_129569 All targets in OG5_129569
Mycobacterium leprae Probable pantoate--beta-alanine ligase PanC (pantothenate synthetase) (pantoate activating enzyme) Get druggable targets OG5_129569 All targets in OG5_129569
Neospora caninum pantoate--beta-alanine ligase, putative Get druggable targets OG5_129569 All targets in OG5_129569
Toxoplasma gondii pantoate-beta-alanine ligase Get druggable targets OG5_129569 All targets in OG5_129569
Mycobacterium tuberculosis Pantoate--beta-alanine ligase PanC (pantothenate synthetase) (pantoate activating enzyme) Get druggable targets OG5_129569 All targets in OG5_129569
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
Schistosoma mansoni hypothetical protein 0.0034 0.0043 0.0713
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0287 0.4749
Toxoplasma gondii pantoate-beta-alanine ligase 0.0725 1 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0034 0.0043 0.1502
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0106 0.1088 0.4136
Mycobacterium tuberculosis Pantoate--beta-alanine ligase PanC (pantothenate synthetase) (pantoate activating enzyme) 0.0725 1 0.5
Trichomonas vaginalis set domain proteins, putative 0.0243 0.3055 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0287 1
Brugia malayi Pre-SET motif family protein 0.0213 0.2631 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0287 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 0.0287 0.1091
Loa Loa (eye worm) hypothetical protein 0.0106 0.1088 0.4136
Schistosoma mansoni hypothetical protein 0.0034 0.0043 0.0713
Brugia malayi Calcitonin receptor-like protein seb-1 0.0106 0.1088 0.4136
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.0287 0.1091
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0106 0.1088 0.4136
Plasmodium vivax SET domain protein, putative 0.0031 0 0.5
Echinococcus granulosus GPCR family 2 0.0034 0.0043 0.1502
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0287 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0034 0.0043 0.1502
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0034 0.0043 0.0164
Brugia malayi Latrophilin receptor protein 2 0.0034 0.0043 0.0164
Schistosoma mansoni hypothetical protein 0.0073 0.0604 1
Brugia malayi latrophilin 2 splice variant baaae 0.0073 0.0604 0.2297
Loa Loa (eye worm) hypothetical protein 0.0034 0.0043 0.0164
Loa Loa (eye worm) latrophilin receptor protein 2 0.0034 0.0043 0.0164
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0287 1
Onchocerca volvulus 0.0243 0.3055 1
Echinococcus multilocularis GPCR, family 2 0.0034 0.0043 0.1502
Loa Loa (eye worm) hypothetical protein 0.0073 0.0604 0.2297
Schistosoma mansoni hypothetical protein 0.0034 0.0043 0.0713
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0287 0.4749
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0213 0.2631 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0287 0.4749
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0034 0.0043 0.1502
Schistosoma mansoni hypothetical protein 0.0034 0.0043 0.0713
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0034 0.0043 0.1502
Mycobacterium ulcerans pantoate--beta-alanine ligase 0.0725 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.5 ug ml-1 Inhibition of Mycobacterium tuberculosis pantothenate synthetase ChEMBL. 26755393

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.