Detailed information for compound 1299762

Basic information

Technical information
  • TDR Targets ID: 1299762
  • Name: 4,5-dimethoxy-2-[[2-(4,6,8-trimethylquinolin- 2-yl)sulfanylacetyl]amino]benzoic acid
  • MW: 440.512 | Formula: C23H24N2O5S
  • H donors: 2 H acceptors: 4 LogP: 5.05 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(NC(=O)CSc2cc(C)c3c(n2)c(C)cc(c3)C)c(cc1OC)C(=O)O
  • InChi: 1S/C23H24N2O5S/c1-12-6-14(3)22-15(7-12)13(2)8-21(25-22)31-11-20(26)24-17-10-19(30-5)18(29-4)9-16(17)23(27)28/h6-10H,11H2,1-5H3,(H,24,26)(H,27,28)
  • InChiKey: AXZOFKLJCFPZFW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4,5-dimethoxy-2-[[2-[(4,6,8-trimethyl-2-quinolyl)sulfanyl]acetyl]amino]benzoic acid
  • 4,5-dimethoxy-2-[[1-oxo-2-[(4,6,8-trimethyl-2-quinolyl)thio]ethyl]amino]benzoic acid
  • 4,5-dimethoxy-2-[[2-[(4,6,8-trimethyl-2-quinolyl)thio]acetyl]amino]benzoic acid
  • 4,5-dimethoxy-2-[2-(4,6,8-trimethylquinolin-2-yl)sulfanylethanoylamino]benzoic acid
  • SMR000273507
  • Oprea1_270124
  • 4,5-Dimethoxy-2-[2-(4,6,8-trimethyl-quinolin-2-ylsulfanyl)-acetylamino]-benzoic
  • ASN 03800270
  • MLS000714027

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0052 0.7882 0.7608
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.2026 0.5
Schistosoma mansoni plexin 0.003 0.3046 0.2822
Brugia malayi Plexin repeat family protein 0.0052 0.7882 0.7882
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.2026 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.2026 0.5
Loa Loa (eye worm) hypothetical protein 0.003 0.3046 0.2147
Schistosoma mansoni hypothetical protein 0.003 0.3046 0.2822
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.2026 0.5
Onchocerca volvulus 0.0052 0.7882 1
Brugia malayi Sema domain containing protein 0.0022 0.1145 0.1145
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.2026 0.5
Brugia malayi hypothetical protein 0.0022 0.1145 0.1145
Echinococcus granulosus plexin a4 0.0061 1 1
Brugia malayi hypothetical protein 0.0022 0.1145 0.1145
Loa Loa (eye worm) plexin A 0.0061 1 1
Brugia malayi Sema domain containing protein 0.0022 0.1145 0.1145
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.2026 0.5
Echinococcus multilocularis plexin a4 0.0061 1 1
Brugia malayi hypothetical protein 0.0026 0.2026 0.2026
Loa Loa (eye worm) hypothetical protein 0.0026 0.2026 0.0995
Schistosoma mansoni plexin 0.0052 0.7882 1
Leishmania major hypothetical protein, conserved 0.0026 0.2026 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.2026 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 53 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for small molecule agonists of the CRF-binding protein and CRF-R2 receptor complex. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) > 47.1 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for small molecule antagonists of the CRF-binding protein and CRF-R2 receptor complex. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.1475 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) 23.7781 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) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ] ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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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