Detailed information for compound 1236106

Basic information

Technical information
  • TDR Targets ID: 1236106
  • Name: N-(2-chloropyridin-3-yl)-2-[3-[2-(di(propan-2 -yl)amino)ethyl]-4-oxoquinazolin-2-yl]sulfany lacetamide
  • MW: 474.019 | Formula: C23H28ClN5O2S
  • H donors: 1 H acceptors: 3 LogP: 4.25 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1cccnc1Cl)CSc1nc2ccccc2c(=O)n1CCN(C(C)C)C(C)C
  • InChi: 1S/C23H28ClN5O2S/c1-15(2)28(16(3)4)12-13-29-22(31)17-8-5-6-9-18(17)27-23(29)32-14-20(30)26-19-10-7-11-25-21(19)24/h5-11,15-16H,12-14H2,1-4H3,(H,26,30)
  • InChiKey: YIVDFZHVVNABPB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(2-chloro-3-pyridyl)-2-[3-[2-(diisopropylamino)ethyl]-4-oxo-quinazolin-2-yl]sulfanyl-acetamide
  • N-(2-chloro-3-pyridyl)-2-[[3-[2-(diisopropylamino)ethyl]-4-oxo-2-quinazolinyl]thio]acetamide
  • N-(2-chloro-3-pyridyl)-2-[[3-[2-(diisopropylamino)ethyl]-4-keto-quinazolin-2-yl]thio]acetamide
  • N-(2-chloropyridin-3-yl)-2-[3-[2-(di(propan-2-yl)amino)ethyl]-4-oxo-quinazolin-2-yl]sulfanyl-ethanamide
  • T5383908

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0686 1
Loa Loa (eye worm) beta-lactamase 0.0043 0.0686 0.0388
Brugia malayi beta-lactamase family protein 0.0043 0.0686 0.0686
Loa Loa (eye worm) hypothetical protein 0.0043 0.0686 0.0388
Leishmania major hypothetical protein, conserved 0.0043 0.0686 1
Brugia malayi beta-lactamase 0.0043 0.0686 0.0686
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0311 0.5
Schistosoma mansoni glycogen phosphorylase 0.0367 1 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0686 0.0388
Chlamydia trachomatis glycogen phosphorylase 0.0367 1 0.5
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0686 0.5
Entamoeba histolytica glycogen phosphorylase, putative 0.0367 1 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0686 0.0388
Loa Loa (eye worm) glycogen phosphorylase 0.0367 1 1
Trichomonas vaginalis glycogen phosphorylase, putative 0.0367 1 1
Echinococcus granulosus Glycosyl transferase family 35 0.0367 1 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0686 0.0686
Loa Loa (eye worm) hypothetical protein 0.0043 0.0686 0.0388
Mycobacterium tuberculosis Probable glycogen phosphorylase GlgP 0.0159 0.4002 0.4913
Loa Loa (eye worm) hypothetical protein 0.0043 0.0686 0.0388
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0686 0.0388
Schistosoma mansoni glycogen phosphorylase 0.0159 0.4002 0.356
Echinococcus multilocularis glycogen phosphorylase 0.0367 1 1
Entamoeba histolytica glycogen phosphorylase, putative 0.0367 1 1
Mycobacterium ulcerans glycogen phosphorylase GlgP 0.0159 0.4002 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0311 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0686 1
Brugia malayi beta-lactamase family protein 0.0043 0.0686 0.0686
Loa Loa (eye worm) hypothetical protein 0.0043 0.0686 0.0388
Mycobacterium leprae Probable lipase LipE 0.0043 0.0686 0.5
Echinococcus granulosus glycogen phosphorylase 0.0367 1 1
Schistosoma mansoni glycogen phosphorylase 0.0367 1 1
Brugia malayi hypothetical protein 0.003 0.0311 0.0311
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0686 1
Trichomonas vaginalis glycogen phosphorylase, putative 0.0367 1 1
Echinococcus multilocularis glycogen phosphorylase 0.0367 1 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.7436 1
Onchocerca volvulus Glycogen phosphorylase homolog 0.0367 1 1
Echinococcus granulosus glycogen phosphorylase 0.0367 1 1
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0686 1
Echinococcus multilocularis Glycosyl transferase, family 35 0.0367 1 1
Toxoplasma gondii ABC1 family protein 0.0043 0.0686 1
Giardia lamblia Glycogen phosphorylase 0.0367 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.3162 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 0.631 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 5.8584 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) 10.4179 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) 32.6427 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

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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