Detailed information for compound 1632575

Basic information

Technical information
  • TDR Targets ID: 1632575
  • Name: N-[(1,2,5-trimethylpyrrol-3-yl)methylideneami no]-1-benzofuran-2-carboxamide
  • MW: 295.336 | Formula: C17H17N3O2
  • H donors: 1 H acceptors: 1 LogP: 3.11 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1cc2c(o1)cccc2)N/N=C/c1cc(n(c1C)C)C
  • InChi: 1S/C17H17N3O2/c1-11-8-14(12(2)20(11)3)10-18-19-17(21)16-9-13-6-4-5-7-15(13)22-16/h4-10H,1-3H3,(H,19,21)/b18-10+
  • InChiKey: FMXXGXPGSQVZBE-VCHYOVAHSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[(1,2,5-trimethylpyrrol-3-yl)methyleneamino]benzofuran-2-carboxamide
  • N-[(1,2,5-trimethyl-3-pyrrolyl)methyleneamino]-2-benzofurancarboxamide
  • STK198330

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3G 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
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0081 0.0123
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0648 0.0982
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.005 0.0442 0.0671
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0024 0.0138 0.0209
Loa Loa (eye worm) hypothetical protein 0.0043 0.0365 0.0554
Schistosoma mansoni family S10 non-peptidase homologue (S10 family) 0.057 0.6597 1
Brugia malayi Bromodomain containing protein 0.0079 0.0794 0.1203
Schistosoma mansoni hypothetical protein 0.0016 0.0047 0.0071
Echinococcus multilocularis family S10 non peptidase ue (S10 family) 0.0514 0.5931 0.5931
Echinococcus granulosus histone lysine methyltransferase setb 0.005 0.0442 0.0671
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.005 0.0442 0.0671
Schistosoma mansoni methyl-cpg binding protein mbd 0.0018 0.0069 0.0105
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.057 0.6597 1
Loa Loa (eye worm) TAR-binding protein 0.0067 0.0648 0.0982
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0081 0.0081
Trichomonas vaginalis set domain proteins, putative 0.0251 0.2819 0.5
Schistosoma mansoni hypothetical protein 0.0019 0.0081 0.0123
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0648 0.0982
Brugia malayi Pre-SET motif family protein 0.022 0.2459 0.3728
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0081 0.0123
Echinococcus granulosus fetal alzheimer antigen falz 0.0024 0.0138 0.0209
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.005 0.0442 0.0442
Echinococcus granulosus GPCR family 2 0.0019 0.0081 0.0123
Schistosoma mansoni hypothetical protein 0.0019 0.0081 0.0123
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0648 0.0982
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0342 0.0519
Brugia malayi PHD-finger family protein 0.0026 0.0167 0.0254
Echinococcus granulosus zinc finger protein 0.0021 0.0101 0.0152
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0567 0.086
Onchocerca volvulus 0.0182 0.2013 0.3051
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0081 0.0123
Echinococcus multilocularis tar DNA binding protein 0.0067 0.0648 0.0648
Echinococcus multilocularis lysosomal protective protein 0.057 0.6597 0.6597
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0081 0.0123
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0567 0.086
Loa Loa (eye worm) hypothetical protein 0.0019 0.0081 0.0123
Echinococcus granulosus lysosomal protective protein 0.057 0.6597 1
Loa Loa (eye worm) RNA binding protein 0.0067 0.0648 0.0982
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0648 0.0982
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0032 0.0229 0.0347
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.057 0.6597 1
Brugia malayi Serine carboxypeptidase F41C3.5 precursor 0.057 0.6597 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0442 0.0671
Brugia malayi RNA recognition motif domain containing protein 0.0067 0.0648 0.0982
Echinococcus granulosus family S10 non peptidase ue S10 family 0.0514 0.5931 0.899
Brugia malayi Pre-SET motif family protein 0.0032 0.0229 0.0347
Onchocerca volvulus Uncharacterized serine carboxypeptidase homolog 0.057 0.6597 1
Loa Loa (eye worm) hypothetical protein 0.057 0.6597 1
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.057 0.6597 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0342 0.0519
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0024 0.0138 0.0138
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0081 0.0081
Leishmania major serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10 0.057 0.6597 1
Schistosoma mansoni hypothetical protein 0.0019 0.0081 0.0123
Echinococcus multilocularis GPCR, family 2 0.0019 0.0081 0.0081
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0038 0.0305 0.0463
Brugia malayi TAR-binding protein 0.0067 0.0648 0.0982
Echinococcus granulosus tar DNA binding protein 0.0067 0.0648 0.0982
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.003 0.0215 0.0327
Schistosoma mansoni zinc finger protein 0.0021 0.0101 0.0152
Schistosoma mansoni zinc finger protein 0.0016 0.0047 0.0071
Loa Loa (eye worm) hypothetical protein 0.0075 0.074 0.1122
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.057 0.6597 1
Echinococcus granulosus methyl CpG binding domain protein 2 0.0018 0.0069 0.0105
Schistosoma mansoni hypothetical protein 0.0022 0.0114 0.0173
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0567 0.086
Schistosoma mansoni hypothetical protein 0.0041 0.0342 0.0519
Loa Loa (eye worm) PHD-finger family protein 0.0022 0.0114 0.0173
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0018 0.0069 0.0069
Schistosoma mansoni hypothetical protein 0.0019 0.0081 0.0123
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0067 0.0648 0.0982
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0648 0.0982
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.057 0.6597 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0336 0.0509
Echinococcus multilocularis zinc finger protein 0.0021 0.0101 0.0101
Schistosoma mansoni bromodomain containing protein 0.0067 0.0647 0.0981
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0063 0.0603 0.0913
Loa Loa (eye worm) hypothetical protein 0.0182 0.2013 0.3051
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.022 0.2459 0.3728
Loa Loa (eye worm) hypothetical protein 0.0045 0.0389 0.059
Loa Loa (eye worm) bromodomain containing protein 0.0019 0.0077 0.0116
Onchocerca volvulus 0.0032 0.0229 0.0347
Brugia malayi RNA binding protein 0.0067 0.0648 0.0982
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0032 0.0229 0.0229
Onchocerca volvulus 0.0251 0.2819 0.4273
Loa Loa (eye worm) hypothetical protein 0.006 0.0567 0.086
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.057 0.6597 1
Schistosoma mansoni lysosomal protective protein precursor (cathepsin A) (carboxypeptidase 0.0056 0.0522 0.0791
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0032 0.0229 0.5
Brugia malayi hypothetical protein 0.0182 0.2013 0.3051
Plasmodium vivax SET domain protein, putative 0.0032 0.0229 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.057 0.6597 1
Schistosoma mansoni methyl-cpg binding protein mbd 0.0018 0.0069 0.0105
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0063 0.0603 0.0603
Brugia malayi Bromodomain containing protein 0.0041 0.0335 0.0508
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0229 0.0347
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0038 0.0305 0.0305
Schistosoma mansoni family S10 unassigned peptidase (S10 family) 0.057 0.6597 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0081 0.0123

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 9.285 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) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 21.3313 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 23.0999 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) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 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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