Detailed information for compound 1228182

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 244.289 | Formula: C14H16N2O2
  • H donors: 2 H acceptors: 4 LogP: 2.97 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O/C(=C\c1nc2ccccc2nc1O)/C(C)(C)C
  • InChi: 1S/C14H16N2O2/c1-14(2,3)12(17)8-11-13(18)16-10-7-5-4-6-9(10)15-11/h4-8,17H,1-3H3,(H,16,18)/b12-8-
  • InChiKey: NJRLTELYDXFPPE-WQLSENKSSA-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
Equus caballus Ferritin light chain Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei ERV/ALR sulfhydryl oxidase domain-containing protein 0.0034 0.2116 0.5
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 4 0.0034 0.2116 0.5
Onchocerca volvulus 0.0023 0.0796 0.5
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.0796 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.1855 0.1764
Echinococcus multilocularis FAD linked sulfhydryl oxidase ALR 0.0034 0.2116 0.0751
Brugia malayi RNA recognition motif domain containing protein 0.0061 0.5327 0.4923
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0017 0.0111 0.5
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0796 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0796 1
Loa Loa (eye worm) RNA binding protein 0.0061 0.5327 0.5275
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.0796 1
Brugia malayi Augmenter of liver regeneration 0.0034 0.2116 0.1434
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.3315 0.2737
Brugia malayi Calcitonin receptor-like protein seb-1 0.0101 1 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0796 0.5
Loa Loa (eye worm) hypothetical protein 0.0069 0.623 0.6188
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.0796 1
Brugia malayi RNA binding protein 0.0061 0.5327 0.4923
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.0796 0.5
Schistosoma mansoni tar DNA-binding protein 0.0061 0.5327 0.7936
Toxoplasma gondii Erv1 / Alr family protein 0.0034 0.2116 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.3315 0.3336
Toxoplasma gondii Erv1 / Alr family protein 0.0034 0.2116 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.3315 0.4203
Loa Loa (eye worm) hypothetical protein 0.0023 0.0796 0.0693
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.3315 0.3336
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0032 0.1855 0.1151
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.0796 1
Schistosoma mansoni tar DNA-binding protein 0.0061 0.5327 0.7936
Mycobacterium ulcerans hypothetical protein 0.0023 0.0796 1
Plasmodium vivax FAD-linked sulfhydryl oxidase ERV1, putative 0.0034 0.2116 1
Schistosoma mansoni tar DNA-binding protein 0.0061 0.5327 0.7936
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0796 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0796 0.0693
Loa Loa (eye worm) hypothetical protein 0.0101 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.3315 0.324
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.3315 0.3336
Schistosoma mansoni tar DNA-binding protein 0.0061 0.5327 0.7936
Echinococcus granulosus tar DNA binding protein 0.0061 0.5327 1
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.0111 0.139
Loa Loa (eye worm) TAR-binding protein 0.0061 0.5327 0.5275
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.3315 0.4203
Brugia malayi Latrophilin receptor protein 2 0.0032 0.1855 0.1151
Loa Loa (eye worm) hypothetical protein 0.0023 0.0796 0.0693
Entamoeba histolytica acyl-coA synthetase, putative 0.0023 0.0796 0.5
Loa Loa (eye worm) hepatopoietin HPO2 0.0034 0.2116 0.2028
Brugia malayi TAR-binding protein 0.0061 0.5327 0.4923
Echinococcus multilocularis tar DNA binding protein 0.0061 0.5327 1
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 4 0.0034 0.2116 0.5
Trypanosoma cruzi ERV/ALR sulfhydryl oxidase domain-containing protein 0.0034 0.2116 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0069 0.623 0.5904
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.3315 0.4203
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.0796 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.0796 1
Schistosoma mansoni tar DNA-binding protein 0.0061 0.5327 0.7936
Loa Loa (eye worm) latrophilin receptor protein 2 0.0032 0.1855 0.1764
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0796 1
Leishmania major hypothetical protein, conserved 0.0034 0.2116 1
Schistosoma mansoni hypothetical protein 0.0069 0.623 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.0796 0.5
Plasmodium falciparum FAD-linked sulfhydryl oxidase ERV1, putative 0.0034 0.2116 1
Echinococcus granulosus FAD linked sulfhydryl oxidase ALR 0.0034 0.2116 0.0751
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.3315 0.4203
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0101 1 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0061 0.5327 0.5275

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 5.6234 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] 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) 22.3872 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] ChEMBL. No reference
Potency (functional) 50.1187 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 Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 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
Potency (functional) 112.2018 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] 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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