Detailed information for compound 1515518

Basic information

Technical information
  • TDR Targets ID: 1515518
  • Name: N-[2,2-dichloro-1-(propanoylamino)ethyl]propa namide
  • MW: 241.115 | Formula: C8H14Cl2N2O2
  • H donors: 2 H acceptors: 2 LogP: 1.3 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(=O)NC(C(Cl)Cl)NC(=O)CC
  • InChi: 1S/C8H14Cl2N2O2/c1-3-5(13)11-8(7(9)10)12-6(14)4-2/h7-8H,3-4H2,1-2H3,(H,11,13)(H,12,14)
  • InChiKey: AVFNITLJPKUTBZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[2,2-dichloro-1-(1-oxopropylamino)ethyl]propanamide
  • N-(2,2-dichloro-1-propionamido-ethyl)propionamide
  • N,N'-(2,2-dichloro-1,1-ethanediyl)dipropanamide
  • SMR000184510
  • ZINC02905306
  • CBDivE_012084
  • MLS000573662

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus thymidylate synthase 0.0678 0.2301 0.2224
Echinococcus multilocularis thymidylate synthase 0.0678 0.2301 0.2224
Onchocerca volvulus 0.0678 0.2301 0.5
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0678 0.2301 0.2224
Loa Loa (eye worm) thymidylate synthase 0.0678 0.2301 0.2301
Brugia malayi thymidylate synthase 0.0678 0.2301 0.2301
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0678 0.2301 0.1403
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.1771 0.6161 0.5
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.1771 0.6161 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0099 0.0099
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.1771 0.6161 0.5
Brugia malayi hypothetical protein 0.0323 0.1044 0.1044
Leishmania major dihydrofolate reductase-thymidylate synthase 0.1771 0.6161 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.1771 0.6161 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0099 0.0099
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.1771 0.6161 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0323 0.1044 0.5

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 19.95262315 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active 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) 11.2202 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) 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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