Detailed information for compound 1425324

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 265.31 | Formula: C16H15N3O
  • H donors: 1 H acceptors: 3 LogP: 0.97 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CC1=C(C)N=C2C(=C(O)CCC2)C1c1cccnc1
  • InChi: 1S/C16H15N3O/c1-10-12(8-17)15(11-4-3-7-18-9-11)16-13(19-10)5-2-6-14(16)20/h3-4,7,9,15,20H,2,5-6H2,1H3
  • InChiKey: CDRRSIQFZJLCKU-UHFFFAOYSA-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
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
Echinococcus granulosus peptidase Clp S14 family 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
Chlamydia trachomatis 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
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 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 yoelii ATP-dependent Clp protease, proteolytic subunit ClpP, putative 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
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 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
Echinococcus granulosus 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
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
Loa Loa (eye worm) hypothetical protein 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
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 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
Schistosoma mansoni peptidase Clp (S14 family) 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
Mycobacterium ulcerans 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
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 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
Theileria parva ATP-dependent Clp protease proteolytic subunit, 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
Plasmodium falciparum 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
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium knowlesi ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 189 aa 36.0 %
Mycobacterium leprae ATP-dependent Clp protease proteolytic subunit 1 ATP-dependent Clp protease proteolytic subunit   197 aa 172 aa 57.0 %
Babesia bovis ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 188 aa 41.5 %
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 189 aa 35.5 %
Babesia bovis ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 188 aa 41.5 %
Plasmodium yoelii Clp protease ATP-dependent Clp protease proteolytic subunit   197 aa 183 aa 36.6 %
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 %
Plasmodium berghei ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 180 aa 36.7 %
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 %
Schistosoma mansoni neuropeptide receptor ATP-dependent Clp protease proteolytic subunit   197 aa 174 aa 20.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.0616 0.5
Trypanosoma brucei metacaspase 5, putative 0.0053 0.0616 1
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0372 1 1
Schistosoma mansoni hypothetical protein 0.0372 1 1
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0094 0.1825 0.177
Plasmodium vivax metacaspase 1, putative 0.0053 0.0616 0.3374
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.0141 0.3205 0.3159
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0669 0.0606
Echinococcus multilocularis peptidase Clp (S14 family) 0.0062 0.0866 0.0804
Schistosoma mansoni caspase-7 (C14 family) 0.0103 0.2082 0.2029
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0094 0.1825 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0062 0.0866 0.5
Trypanosoma cruzi metacaspase, putative 0.0053 0.0616 0.5
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0094 0.1825 0.5
Loa Loa (eye worm) hypothetical protein 0.0094 0.1825 0.177
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0669 0.0606
Schistosoma mansoni caspase-3 (C14 family) 0.0141 0.3205 0.3159
Echinococcus multilocularis caspase 3 0.0088 0.163 0.1573
Plasmodium vivax importin-beta 2, putative 0.0035 0.0067 0.0369
Echinococcus granulosus caspase 0.0141 0.3205 0.3159
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0094 0.1825 0.5
Brugia malayi mucosa associated lymphoid tissue lymphoma translocation protein 1 0.0053 0.0616 0.1009
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.0616 0.5
Trypanosoma cruzi metacaspase, putative 0.0053 0.0616 0.5
Schistosoma mansoni subfamily C14A unassigned peptidase (C14 family) 0.0053 0.0616 0.0552
Loa Loa (eye worm) hypothetical protein 0.0053 0.0616 0.0552
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.0616 0.5
Leishmania major metacaspase, putative 0.0053 0.0616 0.5
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0094 0.1825 1
Echinococcus multilocularis caspase 2 0.0103 0.2082 0.2029
Brugia malayi vesicular acetylcholine transporter unc-17 0.0219 0.5499 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0508 0.0443
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.0616 0.5
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0094 0.1825 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.0616 0.5
Echinococcus multilocularis snurportin 1 0.0372 1 1
Plasmodium vivax hypothetical protein, conserved 0.0053 0.0616 0.3374
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.0616 0.5
Trypanosoma brucei metacaspase MCA3 0.0053 0.0616 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0094 0.1825 0.5
Trypanosoma brucei Metacaspase-4 0.0053 0.0616 1
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.0219 0.5499 0.5469
Plasmodium falciparum metacaspase-like protein 0.0053 0.0616 0.3374
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.0616 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0669 0.0606
Echinococcus multilocularis caspase 0.0141 0.3205 0.3159
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0094 0.1825 1
Echinococcus granulosus caspase 8 0.0053 0.0616 0.0552
Echinococcus granulosus vesicular acetylcholine transporter 0.0219 0.5499 0.5469
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0669 0.0606
Schistosoma mansoni peptidase Clp (S14 family) 0.0094 0.1825 0.177
Plasmodium falciparum importin beta, putative 0.0035 0.0067 0.0369
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0669 0.0606
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.0219 0.5499 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0669 0.0606
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.0616 0.5
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0094 0.1825 0.177
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0094 0.1825 1
Echinococcus granulosus apoptotic protease activating factor 1 0.005 0.0508 0.0443
Schistosoma mansoni caspase-7 (C14 family) 0.0141 0.3205 0.3159
Echinococcus multilocularis caspase 8 0.0053 0.0616 0.0552
Schistosoma mansoni vesicular acetylcholine transporter 0.0219 0.5499 0.5469
Trypanosoma brucei metacaspase 0.0053 0.0616 1
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0053 0.0616 0.3374
Brugia malayi Probable ClpP-like protease 0.0094 0.1825 0.3236
Schistosoma mansoni hypothetical protein 0.005 0.0508 0.0443
Echinococcus granulosus peptidase Clp S14 family 0.0062 0.0866 0.0804
Trypanosoma cruzi metacaspase 5, putative 0.0053 0.0616 0.5
Trypanosoma cruzi metacaspase, putative 0.0053 0.0616 0.5
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0094 0.1825 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0669 0.1108
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.0616 0.5
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.0141 0.3205 0.3159
Trypanosoma cruzi metacaspase 5, putative 0.0053 0.0616 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.0616 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0669 0.0606
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.0616 0.5
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0062 0.0866 0.5
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0062 0.0866 0.4744
Plasmodium falciparum metacaspase 1 0.0053 0.0616 0.3374
Toxoplasma gondii HEAT repeat-containing protein 0.0035 0.0067 0.0369
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.0616 0.5
Echinococcus multilocularis vesicular acetylcholine transporter 0.0219 0.5499 0.5469
Echinococcus multilocularis apoptotic protease activating factor 1 0.005 0.0508 0.0443
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0094 0.1825 1
Echinococcus granulosus caspase 2 0.0103 0.2082 0.2029
Brugia malayi Cell death protein 3 precursor 0.0103 0.2082 0.371
Echinococcus granulosus caspase 3 0.0088 0.163 0.1573
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.0616 0.5
Trypanosoma cruzi metacaspase, putative 0.0053 0.0616 0.5
Trypanosoma brucei metacaspase MCA2 0.0053 0.0616 1
Brugia malayi RNA, U transporter 1 0.0099 0.196 0.3484
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.0616 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0669 0.0606
Loa Loa (eye worm) hypothetical protein 0.0103 0.2082 0.2029
Onchocerca volvulus Cell death protein 3 homolog 0.0103 0.2082 0.3155
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0094 0.1825 0.5
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0053 0.0616 0.3374
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.0616 0.5
Brugia malayi hypothetical protein 0.005 0.0508 0.081
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0053 0.0616 0.3374

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 26.6795 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (binding) = 28.1838 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) 29.0929 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS Assay for Inhibitors of Human alpha-Galactosidase at pH 4.5. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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