Detailed information for compound 1515833

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 374.861 | Formula: C20H23ClN2O3
  • H donors: 0 H acceptors: 2 LogP: 2.88 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)C1=C(C[C@H]2N([C@@H]1CC2)C(=O)N1CCCC1)c1cccc(c1)Cl
  • InChi: 1S/C20H23ClN2O3/c1-26-19(24)18-16(13-5-4-6-14(21)11-13)12-15-7-8-17(18)23(15)20(25)22-9-2-3-10-22/h4-6,11,15,17H,2-3,7-10,12H2,1H3/t15-,17+/m0/s1
  • InChiKey: WENVEURZCIOMLM-DOTOQJQBSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
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
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.1004 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.1004 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1004 1
Echinococcus multilocularis dna polymerase kappa 0.0023 0.1004 0.2022
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4963 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.2503 0.5043
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4963 1
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.1004 0.1004
Loa Loa (eye worm) hypothetical protein 0.0023 0.1004 0.1004
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.1004 0.5
Echinococcus multilocularis dna polymerase eta 0.0023 0.1004 0.2022
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0.1004 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.4963 0.4963
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1004 1
Entamoeba histolytica hypothetical protein 0.0043 0.2503 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1004 1
Leishmania major DNA polymerase eta, putative 0.0023 0.1004 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1004 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1004 1
Brugia malayi TAR-binding protein 0.0076 0.4963 0.4963
Brugia malayi RNA binding protein 0.0076 0.4963 0.4963
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 0.1004 0.2022
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.1004 0.1004
Echinococcus granulosus dna polymerase kappa 0.0023 0.1004 0.2022
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.1004 0.5
Loa Loa (eye worm) RNA binding protein 0.0076 0.4963 0.4963
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0023 0.1004 0.5
Leishmania major DNA polymerase kappa, putative 0.0023 0.1004 0.5
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0.1004 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.1004 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4963 1
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.1004 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1004 1
Entamoeba histolytica hypothetical protein 0.0043 0.2503 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1004 1
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 0.1004 0.2022
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4963 1
Trypanosoma brucei DNA polymerase eta, putative 0.0023 0.1004 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.1004 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4963 1
Entamoeba histolytica hypothetical protein 0.0043 0.2503 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.1004 0.5
Schistosoma mansoni DNA polymerase eta 0.0023 0.1004 0.2022
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 0.1004 0.2022
Echinococcus granulosus tar DNA binding protein 0.0076 0.4963 1
Brugia malayi hypothetical protein 0.0043 0.2503 0.2503
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.1004 0.1004
Schistosoma mansoni hypothetical protein 0.0043 0.2503 0.5043
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.1004 0.5
Echinococcus granulosus dna polymerase eta 0.0023 0.1004 0.2022
Trypanosoma brucei unspecified product 0.0023 0.1004 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.2503 0.5043
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1004 1
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.4963 0.4963
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.1004 1
Entamoeba histolytica hypothetical protein 0.0043 0.2503 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1004 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1004 1
Echinococcus multilocularis tar DNA binding protein 0.0076 0.4963 1
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.2503 0.5043
Giardia lamblia DINP protein human, muc B family 0.0023 0.1004 0.5
Loa Loa (eye worm) TAR-binding protein 0.0076 0.4963 0.4963
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 0.1004 0.2022
Trypanosoma cruzi DNA polymerase eta, putative 0.0023 0.1004 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.1004 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.058 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) 10 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) 10.4179 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) 20.7865 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) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (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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