Detailed information for compound 1374204

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 337.199 | Formula: C15H16IN
  • H donors: 0 H acceptors: 0 LogP: 4.48 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[n+]1ccc(cc1)/C=C/c1ccccc1C.[I-]
  • InChi: 1S/C15H16N.HI/c1-13-5-3-4-6-15(13)8-7-14-9-11-16(2)12-10-14;/h3-12H,1-2H3;1H/q+1;/p-1/b8-7+;
  • InChiKey: NDOIQENPZHAMOM-USRGLUTNSA-M  


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 RAB9A, member RAS oncogene family Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens APOBEC3A and APOBEC3B deletion hybrid Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3G Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Plasmodium falciparum ras-related protein Rab-5B RAB9A, member RAS oncogene family 201 aa 165 aa 30.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Muscleblind-like protein 0.018 0.473 0.4664
Brugia malayi hypothetical protein 0.0043 0.082 0.0704
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0104 0.2547 0.4573
Loa Loa (eye worm) hypothetical protein 0.0365 1 1
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0104 0.2547 0.4573
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0104 0.2547 0.4698
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0449 1
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0104 0.2547 0.4573
Onchocerca volvulus 0.0365 1 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.5422 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0104 0.2547 0.4698
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0069 0.1559 0.2875
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0104 0.2547 0.4698
Toxoplasma gondii melibiase subfamily protein 0.0104 0.2547 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.082 0.1313
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0449 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0449 0.0328
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.3696 0.3617
Entamoeba histolytica hypothetical protein 0.0043 0.082 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0125 0.5
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0.0125 0.5
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0125 0.5
Echinococcus multilocularis muscleblind protein 0.018 0.473 0.8694
Loa Loa (eye worm) hypothetical protein 0.0069 0.1559 0.1452
Brugia malayi hypothetical protein 0.003 0.0449 0.0328
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0449 1
Schistosoma mansoni hypothetical protein 0.0205 0.5422 1
Echinococcus granulosus geminin 0.0205 0.5422 1
Brugia malayi MH2 domain containing protein 0.0144 0.3696 0.3617
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.0125 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.3696 0.3617
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0104 0.2547 0.4698
Echinococcus multilocularis geminin 0.0205 0.5422 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0.0125 0.5
Brugia malayi hypothetical protein 0.002 0.0141 0.0016
Brugia malayi Melibiase family protein 0.0069 0.1559 0.1452
Schistosoma mansoni ap endonuclease 0.0019 0.0125 0.023
Loa Loa (eye worm) hypothetical protein 0.018 0.473 0.4664
Entamoeba histolytica hypothetical protein 0.0043 0.082 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.082 0.1313
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0449 0.1763
Schistosoma mansoni hypothetical protein 0.0043 0.082 0.1513
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.082 0.1513
Schistosoma mansoni ap endonuclease 0.0019 0.0125 0.023
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0449 1
Leishmania major hypothetical protein, conserved 0.003 0.0449 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0069 0.1559 0.2875
Loa Loa (eye worm) hypothetical protein 0.018 0.473 0.4664
Echinococcus granulosus muscleblind protein 0.018 0.473 0.8694
Entamoeba histolytica hypothetical protein 0.0043 0.082 1
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0449 1
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0069 0.1559 1
Echinococcus multilocularis muscleblind protein 1 0.018 0.473 0.8694
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0449 1
Entamoeba histolytica hypothetical protein 0.0043 0.082 1
Toxoplasma gondii exonuclease III APE 0.0019 0.0125 0.049

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 2.33 uM PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024] ChEMBL. No reference
IC50 (functional) = 3.38 uM PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024] ChEMBL. No reference
Potency (functional) 0.2668 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.2589 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 1.2995 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) = 2.8184 um PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.0119 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) 5.2213 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) 9.2 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) 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 (binding) 11.2202 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 uM PubChem BioAssay. Nrf2 qHTS screen for inhibitors: Nrf2 A549 ARE-Fluc Confirmation Assay for Hit Validation. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.081 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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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