Detailed information for compound 1620207

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 319.357 | Formula: C19H17N3O2
  • H donors: 1 H acceptors: 2 LogP: 3.17 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CCC(=O)N/N=C\c1ccccc1OC/C=C/c1ccccc1
  • InChi: 1S/C19H17N3O2/c20-13-12-19(23)22-21-15-17-10-4-5-11-18(17)24-14-6-9-16-7-2-1-3-8-16/h1-11,15H,12,14H2,(H,22,23)/b9-6+,21-15-
  • InChiKey: LGKPJZFVLDXRFJ-OQTFOHMESA-N  

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 Niemann-Pick disease, type C1 Starlite/ChEMBL No references
Homo sapiens breast cancer 1, early onset Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens tumor protein p53 Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans potential membrane protein similar to S. cerevisiae NCR1 (YPL006W) and human NPC1 late endosomal protein involved in sterol home Get druggable targets OG5_128206 All targets in OG5_128206
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi Niemann-Pick C1 protein precursor Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Entamoeba histolytica Niemann-Pick C1 protein, putative Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni niemann-pick C1 (NPC1) Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K07003 Niemann Pick type C1, putative Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461

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 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
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 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0337 0.221 0.2151
Schistosoma mansoni cellular tumor antigen P53 0.006 0.0244 0.017
Brugia malayi latrophilin 2 splice variant baaae 0.0078 0.0371 0.0527
Brugia malayi TAR-binding protein 0.0076 0.0362 0.0514
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0071 0.0322 1
Loa Loa (eye worm) MH2 domain-containing protein 0.012 0.0673 0.0955
Schistosoma mansoni hypothetical protein 0.0049 0.0169 0.0094
Loa Loa (eye worm) CAMK/CAMKL/MELK protein kinase 0.1019 0.7045 1
Echinococcus multilocularis geminin 0.0205 0.1271 0.1205
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0212 0.03
Echinococcus granulosus calcium activated potassium channel 0.034 0.2228 0.217
Echinococcus multilocularis protein dispatched 1 0.0058 0.0233 0.0159
Echinococcus granulosus Niemann Pick C1 protein 0.017 0.1025 0.0957
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.6766 0.6741
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0212 0.0138
Brugia malayi MH2 domain containing protein 0.012 0.0673 0.0955
Echinococcus multilocularis sterol regulatory element binding protein 0.0051 0.0182 0.0108
Echinococcus multilocularis Niemann Pick C1 protein 0.017 0.1025 0.0957
Loa Loa (eye worm) TAR-binding protein 0.0076 0.0362 0.0514
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0077 0.0002
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0119 0.0663 1
Echinococcus granulosus tumor protein p63 0.0408 0.2714 0.2659
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0051 0.0182 0.0258
Echinococcus multilocularis maternal embryonic leucine zipper kinase 0.0682 0.4655 0.4615
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0077 0.0002
Echinococcus multilocularis hypothetical protein 0.0337 0.221 0.2151
Echinococcus multilocularis serine:threonine protein kinase MARK2 0.034 0.2228 0.217
Schistosoma mansoni hypothetical protein 0.0049 0.0169 0.0094
Loa Loa (eye worm) RNA binding protein 0.0076 0.0362 0.0514
Brugia malayi Protein kinase domain containing protein 0.1019 0.7045 1
Loa Loa (eye worm) hypothetical protein 0.0114 0.0626 0.0889
Echinococcus granulosus maternal embryonic leucine zipper kinase 0.0682 0.4655 0.4615
Trichomonas vaginalis CAMK family protein kinase 0.1019 0.7045 1
Echinococcus granulosus tar DNA binding protein 0.0076 0.0362 0.029
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0036 0.0075 0.0106
Schistosoma mansoni hypothetical protein 0.0049 0.0169 0.0094
Echinococcus granulosus geminin 0.0205 0.1271 0.1205
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0071 0.0322 1
Schistosoma mansoni hypothetical protein 0.0036 0.0077 0.0002
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0362 0.029
Brugia malayi Calcitonin receptor-like protein seb-1 0.0114 0.0626 0.0889
Loa Loa (eye worm) hypothetical protein 0.0119 0.0663 0.0941
Schistosoma mansoni serine/threonine protein kinase 0.034 0.2228 0.217
Brugia malayi CHE-14 protein 0.0051 0.0182 0.0258
Trichomonas vaginalis CAMK family protein kinase 0.0682 0.4655 0.6517
Echinococcus multilocularis Niemann Pick C1 protein 0.0119 0.0663 0.0593
Echinococcus multilocularis calcium activated potassium channel 0.034 0.2228 0.217
Echinococcus granulosus sterol regulatory element binding protein 0.0051 0.0182 0.0108
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0114 0.0626 0.0889
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0212 0.0138
Echinococcus multilocularis neuropeptide s receptor 0.0496 0.3337 0.3287
Schistosoma mansoni hypothetical protein 0.0337 0.221 0.2151
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0212 0.03
Loa Loa (eye worm) hypothetical protein 0.0051 0.0182 0.0258
Schistosoma mansoni serine/threonine protein kinase 0.034 0.2228 0.217
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0071 0.0322 0.4179
Loa Loa (eye worm) hypothetical protein 0.0131 0.0752 0.1067
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0212 0.0138
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0362 0.029
Schistosoma mansoni serine/threonine protein kinase 0.034 0.2228 0.217
Echinococcus granulosus Niemann Pick C1 protein 0.0119 0.0663 0.0593
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0071 0.0322 0.0249
Schistosoma mansoni serine/threonine kinase 0.1019 0.7045 0.7023
Brugia malayi hypothetical protein 0.0131 0.0752 0.1067
Echinococcus multilocularis transcription factor Dp 1 0.0041 0.011 0.0036
Loa Loa (eye worm) hypothetical protein 0.0078 0.0371 0.0527
Echinococcus multilocularis serine:threonine protein kinase MARK2 0.034 0.2228 0.217
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0071 0.0322 1
Loa Loa (eye worm) hypothetical protein 0.0337 0.221 0.3137
Echinococcus granulosus serine:threonine protein kinase MARK2 0.034 0.2228 0.217
Onchocerca volvulus Huntingtin homolog 0.0131 0.0752 1
Onchocerca volvulus Huntingtin homolog 0.0131 0.0752 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0244 0.0346
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0114 0.0626 0.0889
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.0362 0.0514
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0362 0.029
Brugia malayi hypothetical protein 0.0036 0.0077 0.0109
Loa Loa (eye worm) transcription factor SMAD2 0.012 0.0673 0.0955
Schistosoma mansoni serine/threonine protein kinase 0.034 0.2228 0.217
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0362 0.029
Brugia malayi Niemann-Pick C1 protein precursor 0.0119 0.0663 0.0941
Echinococcus granulosus neuropeptide s receptor 0.0496 0.3337 0.3287
Echinococcus granulosus serine:threonine protein kinase MARK2 0.034 0.2228 0.217
Schistosoma mansoni hypothetical protein 0.0049 0.0169 0.0094
Brugia malayi RNA binding protein 0.0076 0.0362 0.0514
Echinococcus multilocularis neuropeptide receptor A26 0.0496 0.3337 0.3287
Echinococcus multilocularis expressed conserved protein 0.0112 0.0612 0.0541
Loa Loa (eye worm) hypothetical protein 0.0131 0.0752 0.1067
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0212 0.0138
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.0362 0.0514
Echinococcus multilocularis tar DNA binding protein 0.0076 0.0362 0.029
Loa Loa (eye worm) hypothetical protein 0.0062 0.0263 0.0374
Trichomonas vaginalis CAMK family protein kinase 0.0682 0.4655 0.6517
Loa Loa (eye worm) hypothetical protein 0.0036 0.0075 0.0106
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0212 0.0138
Echinococcus granulosus neuropeptide receptor A26 0.0496 0.3337 0.3287
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0212 0.0138
Schistosoma mansoni patched 1 0.0051 0.0182 0.0108
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0071 0.0322 0.0249
Schistosoma mansoni hypothetical protein 0.0205 0.1271 0.1205
Schistosoma mansoni hypothetical protein 0.0078 0.0371 0.0298
Schistosoma mansoni hypothetical protein 0.0205 0.1271 0.1205
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0071 0.0322 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0362 0.029
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0077 0.0002
Echinococcus granulosus Protein patched homolog 1 0.0051 0.0182 0.0108
Echinococcus multilocularis tumor protein p63 0.0408 0.2714 0.2659
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0212 0.0138
Schistosoma mansoni serine/threonine protein kinase 0.034 0.2228 0.217
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0071 0.0322 0.0249
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0121 0.0676 0.0606
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0071 0.0322 0.0457
Echinococcus granulosus expressed conserved protein 0.0112 0.0612 0.0541
Echinococcus multilocularis protein patched 0.0051 0.0182 0.0108
Echinococcus granulosus transcription factor Dp 1 0.0041 0.011 0.0036
Brugia malayi Latrophilin receptor protein 2 0.0036 0.0075 0.0106
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0071 0.0322 0.0457
Brugia malayi Kinase associated domain 1 family protein 0.0337 0.221 0.3137
Loa Loa (eye worm) latrophilin receptor protein 2 0.0036 0.0075 0.0106

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.3294 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) 2.5119 uM PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 5.6234 um PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.1962 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) 10 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 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) 14.1254 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.3601 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) 18.3489 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 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) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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) 89.1251 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (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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