Detailed information for compound 1381591

Basic information

Technical information
  • TDR Targets ID: 1381591
  • Name: 3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)p rop-2-enamide
  • MW: 299.773 | Formula: C13H14ClNO3S
  • H donors: 1 H acceptors: 3 LogP: 1.83 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NC1CCS(=O)(=O)C1)/C=C/c1ccc(cc1)Cl
  • InChi: 1S/C13H14ClNO3S/c14-11-4-1-10(2-5-11)3-6-13(16)15-12-7-8-19(17,18)9-12/h1-6,12H,7-9H2,(H,15,16)/b6-3+
  • InChiKey: GAGSGKCTYQGRBD-ZZXKWVIFSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
  • (E)-3-(4-chlorophenyl)-N-(1,1-dioxo-3-thiolanyl)prop-2-enamide
  • 3-(4-chlorophenyl)-N-(1,1-dioxo-3-thiolanyl)prop-2-enamide
  • (E)-3-(4-chlorophenyl)-N-(1,1-diketothiolan-3-yl)acrylamide
  • 3-(4-chlorophenyl)-N-(1,1-diketothiolan-3-yl)acrylamide
  • BAS 00472712
  • ST5033399
  • MLS000710646
  • SMR000280413

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens l(3)mbt-like 1 (Drosophila) Starlite/ChEMBL No references
Homo sapiens v-ets avian erythroblastosis virus E26 oncogene homolog Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Loa Loa (eye worm) fli-1 protein Get druggable targets OG5_131947 All targets in OG5_131947
Schistosoma mansoni ets-related Get druggable targets OG5_131947 All targets in OG5_131947
Schistosoma japonicum ko:K09435 transcriptional regulator ERG, putative Get druggable targets OG5_131947 All targets in OG5_131947
Schistosoma japonicum Lethal(3)malignant brain tumor-like 3 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Echinococcus granulosus endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Schistosoma japonicum Lethal(3)malignant brain tumor-like 4 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Schistosoma mansoni hypothetical protein Get druggable targets OG5_130415 All targets in OG5_130415
Brugia malayi Fli-1 protein Get druggable targets OG5_131947 All targets in OG5_131947
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
Echinococcus granulosus histone acetyltransferase MYST2 0.0066 0.0016 0.0016
Trypanosoma brucei aminopeptidase, putative 0.026 0.0419 0.5
Echinococcus multilocularis leukotriene A 4 hydrolase 0.4896 1 1
Schistosoma mansoni myelin transcription factor 1 myt1 0.0066 0.0016 0.0016
Brugia malayi Fli-1 protein 0.0265 0.043 0.0948
Loa Loa (eye worm) leukotriene A4 hydrolase 0.4896 1 1
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.026 0.0419 0.5
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.026 0.0419 0.5
Loa Loa (eye worm) aminopeptidase N 0.026 0.0419 0.0419
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.026 0.0419 0.0419
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0066 0.0016 0.0036
Loa Loa (eye worm) hypothetical protein 0.0066 0.0016 0.0016
Echinococcus granulosus puromycin sensitive aminopeptidase 0.026 0.0419 0.0419
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.026 0.0419 1
Trypanosoma cruzi Aminopeptidase M1, putative 0.026 0.0419 0.5
Loa Loa (eye worm) hypothetical protein 0.026 0.0419 0.0419
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0066 0.0016 0.0016
Loa Loa (eye worm) hypothetical protein 0.0075 0.0035 0.0035
Brugia malayi hypothetical protein 0.026 0.0419 0.0923
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.026 0.0419 1
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.026 0.0419 0.5
Echinococcus granulosus puromycin sensitive aminopeptidase 0.026 0.0419 0.0419
Echinococcus multilocularis aminopeptidase N 0.026 0.0419 0.0419
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.026 0.0419 0.0419
Onchocerca volvulus 0.026 0.0419 1
Trypanosoma brucei Aminopeptidase M1, putative 0.026 0.0419 0.5
Echinococcus granulosus puromycin sensitive aminopeptidase 0.026 0.0419 0.0419
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0087 0.0062 0.0062
Loa Loa (eye worm) hypothetical protein 0.0137 0.0164 0.0164
Trypanosoma brucei Aminopeptidase M1, putative 0.026 0.0419 0.5
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.026 0.0419 0.0419
Schistosoma mansoni aminopeptidase A (M01 family) 0.026 0.0419 0.0419
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.026 0.0419 0.5
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.026 0.0419 0.0419
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0066 0.0016 0.0016
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.026 0.0419 0.0419
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0227 0.035 0.035
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.4896 1 1
Brugia malayi hypothetical protein 0.026 0.0419 0.0923
Loa Loa (eye worm) fli-1 protein 0.0265 0.043 0.043
Echinococcus multilocularis histone acetyltransferase MYST2 0.0066 0.0016 0.0016
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.026 0.0419 0.0419
Trypanosoma cruzi aminopeptidase, putative 0.026 0.0419 0.5
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.026 0.0419 1
Echinococcus granulosus GA binding protein alpha chain 0.0087 0.0062 0.0062
Loa Loa (eye worm) peptidase family M1 containing protein 0.026 0.0419 0.0419
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0158 0.0207 0.0207
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0227 0.035 0.035
Mycobacterium ulcerans aminopeptidase N PepN 0.026 0.0419 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0172 0.0237 0.0237
Loa Loa (eye worm) TATA binding protein associated factor 0.026 0.0419 0.0419
Echinococcus multilocularis GA binding protein alpha chain 0.0087 0.0062 0.0062
Brugia malayi hypothetical protein 0.2251 0.4533 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.026 0.0419 0.0419
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.026 0.0419 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0158 0.0207 0.0207
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0158 0.0207 0.0456
Schistosoma mansoni voltage-gated potassium channel 0.0172 0.0237 0.0237
Schistosoma mansoni ets-related 0.0265 0.043 0.043
Entamoeba histolytica aminopeptidase, putative 0.026 0.0419 0.5
Brugia malayi Peptidase family M1 containing protein 0.026 0.0419 0.0923
Toxoplasma gondii aminopeptidase N, putative 0.026 0.0419 0.5
Brugia malayi Peptidase family M1 containing protein 0.026 0.0419 0.0923
Echinococcus granulosus puromycin sensitive aminopeptidase 0.026 0.0419 0.0419
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.026 0.0419 0.5
Mycobacterium ulcerans aminopeptidase N PepN 0.026 0.0419 0.5
Toxoplasma gondii aminopeptidase N protein 0.026 0.0419 0.5
Echinococcus granulosus puromycin sensitive aminopeptidase 0.026 0.0419 0.0419
Loa Loa (eye worm) hypothetical protein 0.026 0.0419 0.0419
Brugia malayi Peptidase family M1 containing protein 0.026 0.0419 0.0923
Toxoplasma gondii aminopeptidase n, putative 0.026 0.0419 0.5
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.026 0.0419 0.5
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.026 0.0419 0.5
Brugia malayi Ets-domain containing protein 0.0087 0.0062 0.0136
Trypanosoma cruzi aminopeptidase, putative 0.026 0.0419 0.5
Onchocerca volvulus 0.026 0.0419 1
Echinococcus granulosus aminopeptidase N 0.026 0.0419 0.0419
Plasmodium falciparum M1-family alanyl aminopeptidase, putative 0.026 0.0419 0.5
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.026 0.0419 0.5
Schistosoma mansoni Tata binding protein associated factor (M01 family) 0.026 0.0419 0.0419
Brugia malayi Ets-domain containing protein 0.0087 0.0062 0.0136
Brugia malayi TATA binding protein associated factor 0.026 0.0419 0.0923
Plasmodium falciparum M1-family alanyl aminopeptidase 0.026 0.0419 0.5
Schistosoma mansoni hypothetical protein 0.035 0.0605 0.0605
Loa Loa (eye worm) MBCTL1 0.0066 0.0016 0.0016
Schistosoma mansoni gabp alpha 0.0087 0.0062 0.0062
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.026 0.0419 0.5
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.026 0.0419 0.0419
Onchocerca volvulus 0.026 0.0419 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.026 0.0419 0.0419
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.026 0.0419 0.5
Leishmania major puromycin-sensitive aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.026 0.0419 0.5
Loa Loa (eye worm) hypothetical protein 0.026 0.0419 0.0419
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0158 0.0207 0.0207

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.8913 uM PubChem BioAssay. qHTS for Small Molecule Inhibitors of the ERG Ets/DNA interaction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.1475 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) 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) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) = 79.4328 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 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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