Detailed information for compound 141084

Basic information

Technical information
  • TDR Targets ID: 141084
  • Name: (E)-3-[2-(3,4-dichlorophenyl)phenyl]-N-thioph en-2-ylsulfonylprop-2-enamide
  • MW: 438.347 | Formula: C19H13Cl2NO3S2
  • H donors: 1 H acceptors: 3 LogP: 5.65 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NS(=O)(=O)c1cccs1)/C=C/c1ccccc1c1ccc(c(c1)Cl)Cl
  • InChi: 1S/C19H13Cl2NO3S2/c20-16-9-7-14(12-17(16)21)15-5-2-1-4-13(15)8-10-18(23)22-27(24,25)19-6-3-11-26-19/h1-12H,(H,22,23)/b10-8+
  • InChiKey: RODREHKJZDRDIM-CSKARUKUSA-N  

Network

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Synonyms

  • (E)-3-[2-(3,4-dichlorophenyl)phenyl]-N-(2-thienylsulfonyl)prop-2-enamide
  • (E)-3-[2-(3,4-dichlorophenyl)phenyl]-N-(2-thienylsulfonyl)-2-propenamide
  • (E)-3-[2-(3,4-dichlorophenyl)phenyl]-N-thiophen-2-ylsulfonyl-prop-2-enamide
  • (E)-3-[2-(3,4-dichlorophenyl)phenyl]-N-(2-thienylsulfonyl)acrylamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens prostaglandin I2 (prostacyclin) receptor (IP) Starlite/ChEMBL References
Homo sapiens thymidine phosphorylase Starlite/ChEMBL References
Homo sapiens prostaglandin F receptor (FP) Starlite/ChEMBL References
Homo sapiens prostaglandin D2 receptor (DP) Starlite/ChEMBL References
Homo sapiens prostaglandin E receptor 1 (subtype EP1), 42kDa Starlite/ChEMBL References
Homo sapiens prostaglandin E receptor 2 (subtype EP2), 53kDa Starlite/ChEMBL References
Homo sapiens prostaglandin E receptor 4 (subtype EP4) Starlite/ChEMBL References
Homo sapiens prostaglandin E receptor 3 (subtype EP3) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) Get druggable targets OG5_131632 All targets in OG5_131632
Echinococcus multilocularis thymidine phosphorylase Get druggable targets OG5_131632 All targets in OG5_131632
Mycobacterium ulcerans thymidine phosphorylase Get druggable targets OG5_131632 All targets in OG5_131632
Echinococcus granulosus thymidine phosphorylase Get druggable targets OG5_131632 All targets in OG5_131632

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis rhodopsin orphan GPCR prostaglandin D2 receptor (DP) 359 aa 312 aa 23.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0309 0.2087 0.5
Trypanosoma brucei C-8 sterol isomerase, putative 0.0368 0.3118 0.5
Loa Loa (eye worm) hypothetical protein 0.0309 0.2087 0.6695
Mycobacterium leprae Probable anthranilate phosphoribosyltransferase TrpD 0.0216 0.0483 0.5
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) 0.0765 1 1
Loa Loa (eye worm) hypothetical protein 0.0309 0.2087 0.6695
Echinococcus multilocularis thymidine phosphorylase 0.0765 1 1
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0368 0.3118 1
Mycobacterium ulcerans thymidine phosphorylase 0.0765 1 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0309 0.2087 0.6695
Loa Loa (eye worm) hypothetical protein 0.0368 0.3118 1
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0368 0.3118 0.5
Loa Loa (eye worm) carboxylesterase 0.0309 0.2087 0.6695
Leishmania major C-8 sterol isomerase-like protein 0.0368 0.3118 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.025 uM Affinity at human Prostanoid EP3 receptor in the human embryonic kidney (HEK) 293 cell line. ChEMBL. 14552786
Ki (binding) = 0.025 uM Binding affinity at human Prostanoid EP3 receptor. ChEMBL. 12182865
Ki (binding) = 0.025 uM Affinity at human Prostanoid EP3 receptor in the human embryonic kidney (HEK) 293 cell line. ChEMBL. 14552786
Ki (binding) = 0.025 uM Binding affinity at human Prostanoid EP3 receptor. ChEMBL. 12182865
Ki (binding) = 0.77 uM Inhibitory constant of the compound was determined against Prostanoid TP receptor ChEMBL. 12182865
Ki (binding) = 0.77 uM Inhibitory constant of the compound was determined against Prostanoid TP receptor ChEMBL. 12182865
Ki (binding) = 0.83 uM Inhibitory constant of the compound was determined against Prostanoid DP receptor ChEMBL. 12182865
Ki (binding) = 0.83 uM Inhibitory constant of the compound was determined against Prostanoid DP receptor ChEMBL. 12182865
Ki (binding) = 3.7 uM Affinity at human Prostanoid EP4 receptor in the human embryonic kidney (HEK) 293 cell line. ChEMBL. 14552786
Ki (binding) = 3.7 uM Binding affinity at human Prostanoid EP4 receptor. ChEMBL. 12182865
Ki (binding) = 3.7 uM Affinity at human Prostanoid EP4 receptor in the human embryonic kidney (HEK) 293 cell line. ChEMBL. 14552786
Ki (binding) = 3.7 uM Binding affinity at human Prostanoid EP4 receptor. ChEMBL. 12182865
Ki (binding) = 7.3 uM Inhibitory constant of the compound was determined against Prostanoid IP receptor ChEMBL. 12182865
Ki (binding) = 7.3 uM Inhibitory constant of the compound was determined against Prostanoid IP receptor ChEMBL. 12182865
Ki (binding) = 8.1 uM Affinity at human Prostanoid EP1 receptor in the human embryonic kidney (HEK) 293 cell line. ChEMBL. 14552786
Ki (binding) = 8.1 uM Affinity at human Prostanoid EP1 receptor in the human embryonic kidney (HEK) 293 cell line. ChEMBL. 14552786
Ki (binding) = 8.2 uM Binding affinity at human Prostanoid EP1 receptor. ChEMBL. 12182865
Ki (binding) = 8.2 uM Binding affinity at human Prostanoid EP1 receptor. ChEMBL. 12182865
Ki (binding) = 10 uM Affinity at human Prostanoid EP2 receptor in the human embryonic kidney (HEK) 293 cell line. ChEMBL. 14552786
Ki (binding) = 10 uM Affinity at human Prostanoid EP2 receptor in the human embryonic kidney (HEK) 293 cell line. ChEMBL. 14552786
Ki (binding) = 17 uM Inhibitory constant of the compound was determined against Prostanoid FP receptor ChEMBL. 12182865
Ki (binding) = 17 uM Inhibitory constant of the compound was determined against Prostanoid FP receptor ChEMBL. 12182865
Ki (binding) = 27 uM Binding affinity at human Prostanoid EP2 receptor. ChEMBL. 12182865
Ki (binding) = 27 uM Binding affinity at human Prostanoid EP2 receptor. ChEMBL. 12182865

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

2 literature references were collected for this gene.

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