Detailed information for compound 822811

Basic information

Technical information
  • TDR Targets ID: 822811
  • Name: SMR000196339
  • MW: 352.814 | Formula: C20H17ClN2O2
  • H donors: 0 H acceptors: 2 LogP: 4.36 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)OCC(=O)N(c1ccccn1)Cc1ccccc1
  • InChi: 1S/C20H17ClN2O2/c21-17-9-11-18(12-10-17)25-15-20(24)23(19-8-4-5-13-22-19)14-16-6-2-1-3-7-16/h1-13H,14-15H2
  • InChiKey: ZRPDOEPKOIGYTH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ZINC01138315
  • MLS000575105
  • STK118722
  • N-benzyl-2-(4-chlorophenoxy)-N-2-pyridinylacetamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0887 1 0.5
Loa Loa (eye worm) thymidylate synthase 0.0887 1 1
Brugia malayi Carboxylesterase family protein 0.0203 0.1979 0.1979
Echinococcus multilocularis carboxylesterase 5A 0.0203 0.1979 0.1979
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0887 1 1
Echinococcus granulosus carboxylesterase 5A 0.0203 0.1979 0.1979
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0303 0.0303
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0887 1 0.5
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0887 1 0.5
Echinococcus granulosus acetylcholinesterase 0.0203 0.1979 0.1979
Mycobacterium ulcerans thymidylate synthase 0.0887 1 1
Brugia malayi Carboxylesterase family protein 0.0203 0.1979 0.1979
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0303 0.0303
Loa Loa (eye worm) hypothetical protein 0.0041 0.008 0.008
Loa Loa (eye worm) hypothetical protein 0.0203 0.1979 0.1979
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0203 0.1979 0.1979
Echinococcus multilocularis acetylcholinesterase 0.0203 0.1979 0.1979
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0887 1 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0887 1 0.5
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0887 1 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0203 0.1979 0.1979
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0887 1 0.5
Onchocerca volvulus 0.0887 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0303 0.0303
Trichomonas vaginalis conserved hypothetical protein 0.0422 0.4546 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0887 1 1
Schistosoma mansoni hypothetical protein 0.0041 0.008 0.008
Brugia malayi hypothetical protein 0.0422 0.4546 0.4546
Loa Loa (eye worm) carboxylesterase 0.0203 0.1979 0.1979
Loa Loa (eye worm) hypothetical protein 0.0203 0.1979 0.1979
Echinococcus multilocularis acetylcholinesterase 0.0203 0.1979 0.1979
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0303 0.0303
Echinococcus granulosus acetylcholinesterase 0.0203 0.1979 0.1979
Echinococcus multilocularis thymidylate synthase 0.0887 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.008 0.008
Mycobacterium tuberculosis Hypothetical protein 0.0422 0.4546 0.4546
Echinococcus granulosus thymidylate synthase 0.0887 1 1

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) = 0.501187234 uM 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) = 2.238721139 uM 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) = 22.38721139 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
AC50 (functional) = 22.38721139 uM 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
Potency (functional) 10.4179 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 of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] ChEMBL. No reference
Potency (functional) 32.6427 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) 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

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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