Detailed information for compound 1281366

Basic information

Technical information
  • TDR Targets ID: 1281366
  • Name: 4,7,8-Trimethyl-1-(pyridin-2-ylmethylsulfanyl )-[1,2,4]triazolo[4,3-a]quinoline
  • MW: 334.438 | Formula: C19H18N4S
  • H donors: 0 H acceptors: 3 LogP: 4.91 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cc2cc(C)c3n(c2cc1C)c(SCc1ccccn1)nn3
  • InChi: 1S/C19H18N4S/c1-12-8-15-9-14(3)18-21-22-19(23(18)17(15)10-13(12)2)24-11-16-6-4-5-7-20-16/h4-10H,11H2,1-3H3
  • InChiKey: WRPKBTIEGRGWSV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4,7,8-trimethyl-1-(2-pyridylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline
  • 4,7,8-trimethyl-1-(2-pyridylmethylthio)-[1,2,4]triazolo[4,3-a]quinoline
  • Oprea1_423729
  • ASN 04454746
  • ZINC04213969
  • MLS000564533
  • SMR000172823
  • Oprea1_169287

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 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
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 granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
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 guanine nucleotide binding protein G(s) 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 granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis muscleblind protein 1 0.018 0.0313 0.0313
Brugia malayi gamma-secretase subunit pen-2 0.0207 0.0372 0.0338
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0035 0.0035
Loa Loa (eye worm) presenilin spe-4 0.0077 0.0084 0.0049
Loa Loa (eye worm) gamma-secretase subunit pen-2 0.0207 0.0372 0.0338
Echinococcus granulosus geminin 0.0205 0.0366 0.0366
Brugia malayi Presenilin spe-4 0.0077 0.0084 0.0049
Trypanosoma cruzi presenilin-like aspartic peptidase, putative 0.0221 0.0402 0.1046
Brugia malayi Presenilin family protein 0.0221 0.0402 0.0368
Schistosoma mansoni gamma-secretase subunit aph-1 0.4546 1 1
Brugia malayi hypothetical protein 0.0108 0.0151 0.0117
Schistosoma mansoni hypothetical protein 0.0108 0.0151 0.0117
Schistosoma mansoni hypothetical protein 0.0205 0.0366 0.0333
Schistosoma mansoni subfamily A22A unassigned peptidase (A22 family) 0.0221 0.0402 0.0368
Echinococcus multilocularis muscleblind protein 0.018 0.0313 0.0313
Echinococcus granulosus Nicastrin 0.0108 0.0151 0.0151
Brugia malayi hypothetical protein 0.0077 0.0084 0.0049
Trypanosoma cruzi Aph-1 protein, putative 0.1771 0.3843 1
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0221 0.0402 1
Echinococcus multilocularis gamma secretase subunit aph 1 0.4546 1 1
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0221 0.0402 1
Trypanosoma brucei presenilin-like aspartic peptidase, putative 0.0221 0.0402 0.1046
Loa Loa (eye worm) hypothetical protein 0.018 0.0313 0.0279
Schistosoma mansoni hypothetical protein 0.0205 0.0366 0.0333
Echinococcus granulosus presenilin enhancer 2 0.0207 0.0372 0.0372
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.4546 1 1
Echinococcus multilocularis Nicastrin 0.0108 0.0151 0.0151
Brugia malayi Presenilin-like protein At2g29900 0.0077 0.0084 0.0049
Brugia malayi hypothetical protein 0.0077 0.0084 0.0049
Echinococcus granulosus presenilin 0.0221 0.0402 0.0402
Brugia malayi hypothetical protein 0.0077 0.0084 0.0049
Trypanosoma brucei Presenilin enhancer-2 subunit of gamma secretase, putative 0.0062 0.0051 0.0132
Trypanosoma cruzi presenilin-like aspartic peptidase, putative 0.0221 0.0402 0.1046
Brugia malayi Presenilin spe-4 0.0077 0.0084 0.0049
Brugia malayi Presenilin spe-4 0.0077 0.0084 0.0049
Echinococcus multilocularis geminin 0.0205 0.0366 0.0366
Trypanosoma brucei Aph-1 protein, putative 0.1771 0.3843 1
Toxoplasma gondii hypothetical protein 0.0077 0.0084 1
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0221 0.0402 1
Echinococcus granulosus muscleblind protein 0.018 0.0313 0.0313
Brugia malayi hypothetical protein 0.0108 0.0151 0.0117
Echinococcus multilocularis Nicastrin 0.0108 0.0151 0.0151
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0035 0.0035
Echinococcus multilocularis presenilin enhancer 2 0.0207 0.0372 0.0372
Loa Loa (eye worm) hypothetical protein 0.0108 0.0151 0.0117
Brugia malayi Muscleblind-like protein 0.018 0.0313 0.0279
Trypanosoma cruzi Aph-1 protein, putative 0.1771 0.3843 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0035 0.0035
Echinococcus granulosus gamma secretase subunit aph 1 0.4546 1 1
Entamoeba histolytica presenilin 1 peptidase, putative 0.0221 0.0402 1
Loa Loa (eye worm) hypothetical protein 0.018 0.0313 0.0279
Leishmania major presenilin-like aspartic peptidase, putative,presenilin-like aspartic peptidase, clan AD, family A22A, putative 0.0221 0.0402 1
Echinococcus multilocularis presenilin 0.0221 0.0402 0.0402
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0035 0.0035

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) 0.3162 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.7308 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) 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 for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] 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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