Detailed information for compound 1268126

Basic information

Technical information
  • TDR Targets ID: 1268126
  • Name: 2,2-dichloro-1-methyl-N-(phenylmethyl-propan- 2-ylcarbamothioyl)cyclopropane-1-carboxamide
  • MW: 359.314 | Formula: C16H20Cl2N2OS
  • H donors: 1 H acceptors: 1 LogP: 3.85 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(N(C(=S)NC(=O)C1(C)CC1(Cl)Cl)Cc1ccccc1)C
  • InChi: 1S/C16H20Cl2N2OS/c1-11(2)20(9-12-7-5-4-6-8-12)14(22)19-13(21)15(3)10-16(15,17)18/h4-8,11H,9-10H2,1-3H3,(H,19,21,22)
  • InChiKey: VUCVUPDIZISQBT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2,2-dichloro-N-(isopropyl-(phenylmethyl)carbamothioyl)-1-methyl-cyclopropane-1-carboxamide
  • 2,2-dichloro-N-[(isopropyl-(phenylmethyl)amino)-thioxomethyl]-1-methyl-1-cyclopropanecarboxamide
  • N-(benzyl-isopropyl-thiocarbamoyl)-2,2-dichloro-1-methyl-cyclopropane-1-carboxamide
  • 2,2-dichloro-1-methyl-N-(phenylmethyl-propan-2-yl-carbamothioyl)cyclopropane-1-carboxamide
  • MLS001033113
  • SMR000385533
  • T0514-7172

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4E Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Brugia malayi 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 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi nuclear receptor RXR 0.0126 0.3185 0.3185
Brugia malayi nuclear receptor NHR-88 0.0126 0.3185 0.3185
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0268 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0268 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0141 0.3915 0.358
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.4045 0.4045
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0126 0.3185 0.2811
Loa Loa (eye worm) hypothetical protein 0.0126 0.3185 0.3185
Schistosoma mansoni retinoic acid receptor RXR 0.0268 1 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0126 0.3185 0.2811
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0126 0.3185 0.2811
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0268 1 1
Brugia malayi Nuclear hormone receptor E75 0.0126 0.3185 0.3185
Onchocerca volvulus Protein ultraspiracle homolog 0.0268 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0268 1 1
Schistosoma mansoni zinc finger protein 0.0126 0.3185 0.2811
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0268 1 1
Loa Loa (eye worm) hypothetical protein 0.0126 0.3185 0.3185
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0126 0.3185 0.2811
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0268 1 1
Loa Loa (eye worm) hypothetical protein 0.0141 0.3915 0.3915
Loa Loa (eye worm) hypothetical protein 0.0126 0.3185 0.3185
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0268 1 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0141 0.3915 0.358
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0268 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0268 1 1
Loa Loa (eye worm) hypothetical protein 0.0268 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0268 1 1
Schistosoma mansoni thyroid hormone receptor 0.0268 1 1
Brugia malayi nuclear hormone receptor 0.0126 0.3185 0.3185
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0126 0.3185 0.2811
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0126 0.3185 0.2811
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0268 1 1
Loa Loa (eye worm) hypothetical protein 0.0268 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0268 1 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0071 0.0521 0.0521
Loa Loa (eye worm) hypothetical protein 0.0126 0.3185 0.3185
Loa Loa (eye worm) hypothetical protein 0.0268 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0268 1 1
Brugia malayi hypothetical protein 0.0126 0.3185 0.3185
Echinococcus granulosus thyroid hormone receptor alpha 0.0126 0.3185 0.2811
Loa Loa (eye worm) hypothetical protein 0.0126 0.3185 0.3185
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0268 1 1
Loa Loa (eye worm) hypothetical protein 0.0126 0.3185 0.3185
Loa Loa (eye worm) hypothetical protein 0.0126 0.3185 0.3185
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0141 0.3915 0.358
Schistosoma mansoni nuclear hormone receptor 0.0126 0.3185 0.2811
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0268 1 1
Brugia malayi steroid hormone receptor 0.0268 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0268 1 1
Loa Loa (eye worm) nuclear receptor NHR-67 0.0126 0.3185 0.3185
Brugia malayi ecdysone receptor 0.0126 0.3185 0.3185
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0268 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0268 1 1
Loa Loa (eye worm) hypothetical protein 0.0268 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0268 1 1
Loa Loa (eye worm) hypothetical protein 0.0141 0.3915 0.3915
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0268 1 1
Loa Loa (eye worm) hypothetical protein 0.0126 0.3185 0.3185
Brugia malayi Nuclear hormone receptor-like 1 0.0141 0.3915 0.3915
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0268 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0268 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0268 1 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0126 0.3185 0.2811
Loa Loa (eye worm) hypothetical protein 0.0126 0.3185 0.3185
Loa Loa (eye worm) steroid hormone receptor 0.0268 1 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0141 0.3915 0.358
Loa Loa (eye worm) nuclear hormone receptor 0.0126 0.3185 0.3185
Brugia malayi Steroid receptor seven-up type 2 0.0268 1 1
Brugia malayi nuclear hormone receptor family member nhr-6 0.0126 0.3185 0.3185
Brugia malayi Nuclear hormone receptor-like 1 0.0141 0.3915 0.3915
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0268 1 1
Loa Loa (eye worm) hypothetical protein 0.0141 0.3915 0.3915
Onchocerca volvulus 0.0268 1 1
Loa Loa (eye worm) hypothetical protein 0.0268 1 1
Loa Loa (eye worm) hypothetical protein 0.0126 0.3185 0.3185
Loa Loa (eye worm) hypothetical protein 0.0141 0.3915 0.3915
Loa Loa (eye worm) hypothetical protein 0.0268 1 1
Brugia malayi Nuclear hormone receptor E75 0.0126 0.3185 0.3185
Brugia malayi photoreceptor-specific nuclear receptor 0.0268 1 1
Loa Loa (eye worm) hypothetical protein 0.0141 0.3915 0.3915
Brugia malayi orphan nuclear receptor NR2E1 0.0126 0.3185 0.3185
Schistosoma mansoni nuclear hormone receptor 0.0268 1 1
Loa Loa (eye worm) DR-78 0.0126 0.3185 0.3185
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0268 1 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0126 0.3185 0.2811
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0268 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0268 1 1
Schistosoma mansoni coup transcription factor 0.0268 1 1
Loa Loa (eye worm) hypothetical protein 0.0268 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0268 1 1
Brugia malayi tailless protein 0.0126 0.3185 0.3185
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0268 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0268 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0268 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0268 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0268 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0268 1 1
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0126 0.3185 0.2811
Loa Loa (eye worm) hypothetical protein 0.0126 0.3185 0.3185
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0268 1 1
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0126 0.3185 0.3185
Brugia malayi nuclear hormone receptor 0.0268 1 1
Schistosoma mansoni nuclear hormone receptor 0.0126 0.3185 0.2811
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0268 1 1
Schistosoma mansoni nuclear receptor 0.0126 0.3185 0.2811
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0268 1 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0141 0.3915 0.3915
Brugia malayi conserved hypotetical protein 0.0126 0.3185 0.3185
Loa Loa (eye worm) hypothetical protein 0.0126 0.3185 0.3185
Brugia malayi jmjC domain containing protein 0.0071 0.0521 0.0521
Brugia malayi nuclear hormone receptor family member odr-7 0.0126 0.3185 0.3185
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0268 1 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.4045 0.4045
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0268 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0268 1 1
Brugia malayi nuclear receptor NHR-88 0.0268 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0268 1 1
Brugia malayi nuclear receptor NHR-67 0.0126 0.3185 0.3185
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0268 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0268 1 1
Schistosoma mansoni nuclear receptor nhr-48 0.0126 0.3185 0.2811
Loa Loa (eye worm) hypothetical protein 0.0126 0.3185 0.3185
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0268 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0268 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0268 1 1
Schistosoma mansoni thyroid hormone receptor 0.0268 1 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0126 0.3185 0.2811
Brugia malayi jmjC domain containing protein 0.0071 0.0521 0.0521
Echinococcus granulosus FTZ F1 alpha 0.0268 1 1
Schistosoma mansoni nuclear receptor 0.0126 0.3185 0.2811
Brugia malayi hypothetical protein 0.0141 0.3915 0.3915
Brugia malayi MH2 domain containing protein 0.0144 0.4045 0.4045
Brugia malayi nuclear receptor RXR 0.0141 0.3915 0.3915
Echinococcus granulosus nuclear receptor nhr 48 0.0126 0.3185 0.2811
Loa Loa (eye worm) hypothetical protein 0.0268 1 1
Brugia malayi hypothetical protein 0.0141 0.3915 0.3915
Brugia malayi hypothetical protein 0.0126 0.3185 0.3185
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0268 1 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0126 0.3185 0.2811
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0126 0.3185 0.3185
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0268 1 1
Echinococcus multilocularis nuclear receptor nhr 48 0.0126 0.3185 0.2811

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.3548 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 0.5623 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1 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) = 2.5119 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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) 20.5962 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (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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