Detailed information for compound 1316917

Basic information

Technical information
  • TDR Targets ID: 1316917
  • Name: 4R-0042
  • MW: 294.326 | Formula: C13H14N2O4S
  • H donors: 3 H acceptors: 4 LogP: 1.38 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1CC=CCC1C(=O)O)NNC(=O)c1cccs1
  • InChi: 1S/C13H14N2O4S/c16-11(8-4-1-2-5-9(8)13(18)19)14-15-12(17)10-6-3-7-20-10/h1-3,6-9H,4-5H2,(H,14,16)(H,15,17)(H,18,19)
  • InChiKey: LYIJHPGIQKJNOE-UHFFFAOYSA-N  

Network

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Synonyms

  • 6-[(thiophene-2-carbonylamino)carbamoyl]cyclohex-3-ene-1-carboxylic acid
  • 6-[(thiophen-2-ylcarbonylamino)carbamoyl]cyclohex-3-ene-1-carboxylic acid
  • 6-[oxo-[N'-[oxo-(2-thienyl)methyl]hydrazino]methyl]-1-cyclohex-3-enecarboxylic acid
  • 6-{[2-(2-thienylcarbonyl)hydrazino]carbonyl}-3-cyclohexene-1-carboxylic acid
  • MLS000755329
  • SMR000338198

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma cruzi serine carboxypeptidase S28, putative 0.0254 0.1079 0.5
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0254 0.1079 0.5
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0254 0.1079 0.5
Toxoplasma gondii serine carboxypeptidase s28 protein 0.0254 0.1079 0.5
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.0254 0.1079 0.0517
Entamoeba histolytica serine carboxypeptidase (S28) family protein 0.0254 0.1079 0.5
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0254 0.1079 0.5
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0254 0.1079 0.5
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.0254 0.1079 0.0517
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0254 0.1079 0.5
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0254 0.1079 0.5
Loa Loa (eye worm) hypothetical protein 0.1165 1 1
Loa Loa (eye worm) hypothetical protein 0.0254 0.1079 0.1079
Trichomonas vaginalis lysosomal pro-X carboxypeptidase, putative 0.0254 0.1079 0.5
Trypanosoma cruzi serine carboxypeptidase S28, putative 0.0254 0.1079 0.5
Trichomonas vaginalis prolylcarboxypeptidase, putative 0.0254 0.1079 0.5
Brugia malayi Serine protease Z688.6 precursor 0.0254 0.1079 0.1079
Brugia malayi Serine protease Z688.6 precursor 0.0254 0.1079 0.1079
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.1165 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0254 0.1079 0.5
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.1165 1 1
Trypanosoma cruzi putative prolyl carboxypeptidase, putative 0.0254 0.1079 0.5
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0254 0.1079 0.5
Giardia lamblia Serine peptidase, putative 0.0254 0.1079 0.5
Loa Loa (eye worm) hypothetical protein 0.1165 1 1
Trichomonas vaginalis prolylcarboxypeptidase, putative 0.0254 0.1079 0.5
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0254 0.1079 0.5
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0254 0.1079 0.5
Loa Loa (eye worm) hypothetical protein 0.1165 1 1
Schistosoma mansoni family S28 unassigned peptidase (S28 family) 0.0254 0.1079 0.0517
Schistosoma mansoni lysosomal Pro-Xaa carboxypeptidase (S28 family) 0.1165 1 1
Entamoeba histolytica serine carboxypeptidase (S28) family protein 0.0254 0.1079 0.5
Entamoeba histolytica serine carboxypeptidase (S28) family protein 0.0254 0.1079 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0254 0.1079 0.5
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0254 0.1079 0.5
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0254 0.1079 0.5
Giardia lamblia Thymus-specific serine protease precursor 0.0254 0.1079 0.5
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0254 0.1079 0.5
Onchocerca volvulus 0.0254 0.1079 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.631 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 4.1475 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.7157 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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

No literature references available for this target.

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