Detailed information for compound 1405189

Basic information

Technical information
  • TDR Targets ID: 1405189
  • Name: ZINC00171527
  • MW: 267.731 | Formula: C12H10ClNO2S
  • H donors: 0 H acceptors: 2 LogP: 3.25 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)CSc1ccnc2c1ccc(c2)Cl
  • InChi: 1S/C12H10ClNO2S/c1-16-12(15)7-17-11-4-5-14-10-6-8(13)2-3-9(10)11/h2-6H,7H2,1H3
  • InChiKey: KXWTYTYYOMNTAN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • IDI1_015383
  • SR-01000643232-1
  • Oprea1_299240
  • Maybridge3_003996
  • MLS000860910
  • SMR000459694
  • methyl 2-[(7-chloroquinolin-4-yl)thio]acetate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed), beta Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens prion protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma brucei gambiense mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania infantum mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania major mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium tuberculosis Conserved hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania mexicana mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Leishmania braziliensis mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma congolense mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Leishmania donovani mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative polymerase (DNA directed), beta 335 aa 303 aa 32.3 %
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus cpg binding protein 0.0037 0.0807 0.0838
Schistosoma mansoni hypothetical protein 0.0205 0.5514 0.5855
Echinococcus multilocularis geminin 0.0205 0.5514 0.5855
Echinococcus multilocularis cpg binding protein 0.0037 0.0807 0.0838
Schistosoma mansoni cpg binding protein 0.0035 0.0752 0.0779
Echinococcus multilocularis transcription factor Dp 1 0.0199 0.535 0.568
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0343 0.9403 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.4617 0.3871
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0752 0.072
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.1841 0.194
Schistosoma mansoni cpg binding protein 0.0037 0.0807 0.0838
Echinococcus granulosus geminin 0.0205 0.5514 0.5855
Onchocerca volvulus 0.0035 0.0752 0.5
Schistosoma mansoni cpg binding protein 0.0037 0.0807 0.0838
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0343 0.9403 1
Brugia malayi CXXC zinc finger family protein 0.0035 0.0752 0.0724
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0343 0.9403 0.932
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.1621 1
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0343 0.9403 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0062 0.1531 0.0358
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.008 0.0063
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0343 0.9403 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0192 0.5163 0.5
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0343 0.9403 1
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0343 0.9403 0.5
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0343 0.9403 0.932
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0343 0.9403 0.8891
Mycobacterium ulcerans hypothetical protein 0.0192 0.5163 0.5
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0173 0.4617 0.3871
Schistosoma mansoni hypothetical protein 0.0205 0.5514 0.5855
Echinococcus granulosus transcription factor Dp 1 0.0199 0.535 0.568
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.008 0.0063
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0343 0.9403 0.932

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 5.16 uM PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to identify inhibitors of cell surface Prion Protein (PRPC). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.1158 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.7079 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) = 10 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.5113 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) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.