Detailed information for compound 1550682

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 324.418 | Formula: C23H20N2
  • H donors: 0 H acceptors: 1 LogP: 5.92 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(c1ccc(cc1)/C=C/c1cccc2c1nc1ccccc1c2)C
  • InChi: 1S/C23H20N2/c1-25(2)21-14-11-17(12-15-21)10-13-18-7-5-8-20-16-19-6-3-4-9-22(19)24-23(18)20/h3-16H,1-2H3/b13-10+
  • InChiKey: MTNFBWHHQSEXES-JLHYYAGUSA-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
Homo sapiens synuclein, alpha (non A4 component of amyloid precursor) Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3G Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Bacillus subtilis (strain 168) ATP-dependent Clp protease proteolytic subunit Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Theileria parva ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Echinococcus multilocularis peptidase Clp (S14 family) Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) Get druggable targets OG5_127187 All targets in OG5_127187
Brugia malayi Probable ClpP-like protease Get druggable targets OG5_127187 All targets in OG5_127187
Plasmodium yoelii ATP-dependent Clp protease, proteolytic subunit ClpP, putative Get druggable targets OG5_127187 All targets in OG5_127187
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Plasmodium berghei ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Schistosoma japonicum ko:K06275 parvin, putative Get druggable targets OG5_127187 All targets in OG5_127187
Schistosoma japonicum ko:K01358 ATP-dependent Clp protease, protease subunit [EC3.4.21.92], putative Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Treponema pallidum ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) Get druggable targets OG5_127187 All targets in OG5_127187
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein Get druggable targets OG5_127187 All targets in OG5_127187
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) Get druggable targets OG5_127187 All targets in OG5_127187
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Plasmodium knowlesi ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Schistosoma mansoni peptidase Clp (S14 family) Get druggable targets OG5_127187 All targets in OG5_127187
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127187 All targets in OG5_127187
Theileria parva ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Neospora caninum ATP-dependent Clp protease proteolytic subunit, related Get druggable targets OG5_127187 All targets in OG5_127187
Babesia bovis ATP-dependent Clp protease proteolytic subunit 1, putative Get druggable targets OG5_127187 All targets in OG5_127187
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) Get druggable targets OG5_127187 All targets in OG5_127187
Echinococcus granulosus peptidase Clp S14 family Get druggable targets OG5_127187 All targets in OG5_127187
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium yoelii Clp protease ATP-dependent Clp protease proteolytic subunit   197 aa 183 aa 36.6 %
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 189 aa 35.5 %
Plasmodium knowlesi ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 189 aa 36.0 %
Babesia bovis ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 188 aa 41.5 %
Schistosoma mansoni neuropeptide receptor ATP-dependent Clp protease proteolytic subunit   197 aa 174 aa 20.1 %
Mycobacterium leprae ATP-dependent Clp protease proteolytic subunit 1 ATP-dependent Clp protease proteolytic subunit   197 aa 172 aa 57.0 %
Treponema pallidum ATP-dependent Clp protease proteolytic subunit ATP-dependent Clp protease proteolytic subunit   197 aa 186 aa 40.3 %
Onchocerca volvulus Putative V-type proton ATPase subunit F ATP-dependent Clp protease proteolytic subunit   197 aa 194 aa 54.1 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit ATP-dependent Clp protease proteolytic subunit   197 aa 183 aa 36.1 %
Chlamydia trachomatis hypothetical protein ATP-dependent Clp protease proteolytic subunit   197 aa 171 aa 22.8 %
Plasmodium berghei ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 180 aa 36.7 %
Babesia bovis ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 188 aa 41.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0182 0.1263 0.4688
Brugia malayi SET domain containing protein 0.0067 0.0188 0.0105
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0094 0.0446 0.5
Echinococcus multilocularis Chromo domain 0.0067 0.0188 0.0044
Echinococcus multilocularis replication protein A 70 kDa DNA binding 0.0317 0.2509 0.2399
Loa Loa (eye worm) replication factor A 73 kDa subunit 0.0317 0.2509 1
Brugia malayi Probable ClpP-like protease 0.0094 0.0446 0.1205
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0908 0.3173
Schistosoma mansoni replication factor A 1 rfa1 0.0317 0.2509 0.2792
Loa Loa (eye worm) hypothetical protein 0.0067 0.0188 0.0105
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0062 0.0145 0.5
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0094 0.0446 0.0306
Brugia malayi M-phase phosphoprotein, mpp8 0.0067 0.0188 0.0105
Schistosoma mansoni chromobox protein 0.0963 0.8502 1
Brugia malayi Type III restriction enzyme, res subunit family protein 0.0067 0.0188 0.0105
Echinococcus granulosus Chromobox protein 3 0.0067 0.0188 0.0044
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0094 0.0446 0.5
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0094 0.0446 0.5
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0096 0.0465 0.1375
Loa Loa (eye worm) hypothetical protein 0.0067 0.0188 0.0105
Brugia malayi chromobox protein homolog 3 0.0094 0.0438 0.117
Brugia malayi MH2 domain containing protein 0.0144 0.0908 0.3173
Echinococcus multilocularis chromodomain helicase DNA binding protein 4 0.0067 0.0188 0.0044
Plasmodium vivax replication protein A1, large subunit, putative 0.0152 0.0979 1
Echinococcus multilocularis chromobox protein 1 0.0123 0.0715 0.0579
Trichomonas vaginalis replication factor A 1, rfa1, putative 0.0317 0.2509 1
Brugia malayi Heterochromatin protein 1 0.0123 0.0715 0.2349
Onchocerca volvulus 0.0182 0.1263 0.5342
Brugia malayi replication factor A 73 kDa subunit 0.0317 0.2509 1
Schistosoma mansoni peptidase Clp (S14 family) 0.0094 0.0446 0.031
Echinococcus granulosus chromodomain helicase DNA binding protein 4 0.0067 0.0188 0.0044
Loa Loa (eye worm) hypothetical protein 0.0067 0.0188 0.0105
Giardia lamblia Hypothetical protein 0.0046 0 0.5
Trichomonas vaginalis replication factor A 1, rfa1, putative 0.0301 0.2364 0.9376
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0094 0.0446 1
Echinococcus granulosus chromobox protein 1 0.0123 0.0715 0.0579
Loa Loa (eye worm) helicase 0.0067 0.0188 0.0105
Brugia malayi Protein cec-1. 0.0228 0.1687 0.6493
Plasmodium falciparum replication protein A1, large subunit 0.0152 0.0979 1
Trypanosoma brucei Replication factor A protein 1 0.0152 0.0979 0.5
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0094 0.0446 0.5
Loa Loa (eye worm) CHromoDomain protein family member 0.0067 0.0188 0.0105
Echinococcus multilocularis Chromobox protein 3 0.0067 0.0188 0.0044
Trichomonas vaginalis chromobox protein, putative 0.0096 0.0465 0.1192
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0094 0.0438 0.1242
Schistosoma mansoni chromobox protein 0.0123 0.0715 0.0633
Trichomonas vaginalis chromobox protein, putative 0.0096 0.0465 0.1192
Echinococcus granulosus chromobox protein 1 0.0123 0.0715 0.0579
Echinococcus granulosus replication protein A 70 kDa DNA binding 0.0317 0.2509 0.2399
Trichomonas vaginalis conserved hypothetical protein 0.0094 0.0438 0.1076
Brugia malayi hypothetical protein 0.0067 0.0188 0.0105
Schistosoma mansoni chromobox protein 0.0123 0.0715 0.0633
Leishmania major replication factor A, 51kDa subunit, putative 0.0152 0.0979 0.5
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0094 0.0446 0.5
Loa Loa (eye worm) hypothetical protein 0.0228 0.1687 0.6493
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0094 0.0446 0.3264
Trichomonas vaginalis conserved hypothetical protein 0.0094 0.0438 0.1076
Onchocerca volvulus Putative replication factor A 73 kDa subunit 0.0283 0.2201 1
Loa Loa (eye worm) hypothetical protein 0.0067 0.0188 0.0105
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0908 0.3173
Echinococcus granulosus Chromo domain 0.0067 0.0188 0.0044
Loa Loa (eye worm) hypothetical protein 0.0067 0.0188 0.0105
Trichomonas vaginalis chromobox protein, putative 0.0123 0.0715 0.2268
Loa Loa (eye worm) hypothetical protein 0.0094 0.0438 0.117
Toxoplasma gondii replication factor-a protein 1 (rpa1) subfamily protein 0.0152 0.0979 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0062 0.0145 0.5
Entamoeba histolytica replication factor A protein 1, putative 0.0136 0.0834 1
Trichomonas vaginalis chromobox protein, putative 0.0123 0.0715 0.2268
Echinococcus multilocularis chromodomain helicase DNA binding protein 1 0.0067 0.0188 0.0044
Trypanosoma cruzi Replication factor A protein 1 0.0152 0.0979 0.5
Echinococcus multilocularis chromobox protein 2 0.1124 1 1
Brugia malayi Valyl-tRNA synthetase 0.0067 0.0188 0.0105
Brugia malayi CHD4 protein 0.0067 0.0188 0.0105
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0094 0.0446 0.3264
Loa Loa (eye worm) hypothetical protein 0.0067 0.0188 0.0105
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0094 0.0446 0.3264
Toxoplasma gondii OB-fold nucleic acid binding domain-containing protein 0.008 0.0309 0.1522
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0094 0.0446 0.0306
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0094 0.0446 0.5
Trichomonas vaginalis replication factor A 1, rfa1, putative 0.0152 0.0979 0.3406
Loa Loa (eye worm) heterochromatin protein 1 0.0123 0.0715 0.2349
Trichomonas vaginalis replication factor A 1, rfa1, putative 0.0317 0.2509 1
Loa Loa (eye worm) hypothetical protein 0.0094 0.0446 0.1205
Echinococcus granulosus chromodomain helicase DNA binding protein 1 0.0067 0.0188 0.0044
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0094 0.0446 0.3264
Brugia malayi Associated with TFs and helicases family protein 0.0067 0.0188 0.0105
Brugia malayi hypothetical protein 0.0182 0.1263 0.4688
Echinococcus multilocularis chromobox protein 1 0.0123 0.0715 0.0579

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.5849 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) 1.636 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) 3.1623 uM PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.4668 uM PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.9433 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 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) 22.3872 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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