Detailed information for compound 1531945

Basic information

Technical information
  • TDR Targets ID: 1531945
  • Name: IDI1_013238
  • MW: 339.789 | Formula: C17H19ClFNO3
  • H donors: 2 H acceptors: 3 LogP: 2.25 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1CC(=C(CC1C(=O)O)C)C)NCc1c(F)cccc1Cl
  • InChi: 1S/C17H19ClFNO3/c1-9-6-11(12(17(22)23)7-10(9)2)16(21)20-8-13-14(18)4-3-5-15(13)19/h3-5,11-12H,6-8H2,1-2H3,(H,20,21)(H,22,23)
  • InChiKey: GMZWWZZYRIUHQM-UHFFFAOYSA-N  

Network

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Synonyms

  • SR-01000632780-1
  • Oprea1_402472
  • Maybridge3_001851

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470

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
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0068 0.1271 0.5
Trichomonas vaginalis set domain proteins, putative 0.0286 1 1
Schistosoma mansoni family M1 non-peptidase homologue (M01 family) 0.0044 0.0317 0.2496
Loa Loa (eye worm) hypothetical protein 0.0044 0.0317 0.0369
Brugia malayi Pre-SET motif family protein 0.0251 0.8611 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0068 0.1271 0.1635
Brugia malayi hypothetical protein 0.0068 0.1271 0.1476
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0068 0.1271 0.1635
Trypanosoma cruzi aminopeptidase, putative 0.0068 0.1271 1
Onchocerca volvulus 0.0068 0.1271 0.1271
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0 0.5
Echinococcus multilocularis aminopeptidase N 0.023 0.7775 1
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0068 0.1271 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0068 0.1271 0.1635
Loa Loa (eye worm) aminopeptidase N 0.0068 0.1271 0.1476
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0068 0.1271 0.1635
Loa Loa (eye worm) hypothetical protein 0.0044 0.0317 0.0369
Entamoeba histolytica aminopeptidase, putative 0.0068 0.1271 0.5
Loa Loa (eye worm) peptidase family M1 containing protein 0.0186 0.6016 0.6986
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0068 0.1271 0.1635
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0068 0.1271 0.1635
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0068 0.1271 0.5
Plasmodium vivax SET domain protein, putative 0.0036 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0207 0.6821 0.7922
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8611 1
Brugia malayi Peptidase family M1 containing protein 0.023 0.7775 0.9029
Onchocerca volvulus 0.023 0.7775 0.7775
Brugia malayi Peptidase family M1 containing protein 0.0068 0.1271 0.1476
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0068 0.1271 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0068 0.1271 0.1635
Trypanosoma brucei Aminopeptidase M1, putative 0.0068 0.1271 0.5
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0068 0.1271 0.1635
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0068 0.1271 1
Echinococcus granulosus aminopeptidase N 0.023 0.7775 1
Mycobacterium ulcerans aminopeptidase N PepN 0.0068 0.1271 0.5
Trypanosoma cruzi Aminopeptidase M1, putative 0.0068 0.1271 1
Loa Loa (eye worm) hypothetical protein 0.0163 0.5062 0.5879
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0068 0.1271 0.5
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0068 0.1271 0.1635
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0068 0.1271 0.1635
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0044 0.0317 0.0408
Trypanosoma brucei Aminopeptidase M1, putative 0.0068 0.1271 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0029 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) 1.7783 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] 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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