Detailed information for compound 1034846

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 318.781 | Formula: C14H11ClN4OS
  • H donors: 0 H acceptors: 3 LogP: 2.97 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ncnc2c1ncn2CC1CSc2c(O1)cccc2
  • InChi: 1S/C14H11ClN4OS/c15-13-12-14(17-7-16-13)19(8-18-12)5-9-6-21-11-4-2-1-3-10(11)20-9/h1-4,7-9H,5-6H2
  • InChiKey: QPGQZOILNCQDGW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Trypanosoma cruzi hypothetical protein, conserved 0.0073 0.0907 0.5
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.019 0.1493
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.002 0.0085 0.0667
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.0744 0.8199
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0744 0.1882
Brugia malayi beta-lactamase 0.0073 0.0907 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.002 0.0085 0.0178
Schistosoma mansoni coup transcription factor 0.002 0.0085 0.0178
Onchocerca volvulus 0.0097 0.1276 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0744 0.1882
Trichomonas vaginalis penicillin-binding protein, putative 0.0073 0.0907 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0052 0.0579 0.1456
Mycobacterium tuberculosis Probable esterase LipL 0.0073 0.0907 0.0513
Trichomonas vaginalis D-aminoacylase, putative 0.0073 0.0907 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.002 0.0085 0.0178
Loa Loa (eye worm) hypothetical protein 0.002 0.0085 0.0667
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.002 0.0085 0.0938
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0526 0.5796
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.002 0.0085 0.0069
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0526 0.5796
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.002 0.0085 0.0069
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.002 0.0085 0.0667
Onchocerca volvulus 0.0073 0.0907 0.6904
Loa Loa (eye worm) RNA binding protein 0.0062 0.0744 0.583
Brugia malayi photoreceptor-specific nuclear receptor 0.002 0.0085 0.0938
Loa Loa (eye worm) latrophilin receptor protein 2 0.0015 0.0016 0.0126
Loa Loa (eye worm) hypothetical protein 0.0048 0.0526 0.4121
Loa Loa (eye worm) hypothetical protein 0.0026 0.019 0.1493
Mycobacterium leprae conserved hypothetical protein 0.0073 0.0907 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.002 0.0085 0.0667
Schistosoma mansoni thyroid hormone receptor 0.0265 0.3883 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.002 0.0085 0.0069
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0015 0.0016 0.0178
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0073 0.0907 1
Mycobacterium tuberculosis Probable lipase LipD 0.0073 0.0907 0.0513
Echinococcus granulosus lamin dm0 0.0026 0.019 0.0175
Brugia malayi Nuclear hormone receptor family member nhr-19 0.002 0.0085 0.0938
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0073 0.0907 0.0513
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.002 0.0085 0.0069
Trichomonas vaginalis D-aminoacylase, putative 0.0073 0.0907 0.5
Loa Loa (eye worm) hypothetical protein 0.0097 0.1276 1
Echinococcus granulosus lamin 0.0026 0.019 0.0175
Loa Loa (eye worm) hypothetical protein 0.0073 0.0907 0.711
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.002 0.0085 0.0178
Echinococcus granulosus tar DNA binding protein 0.0062 0.0744 0.0729
Echinococcus multilocularis musashi 0.0026 0.019 0.0175
Brugia malayi steroid hormone receptor 0.002 0.0085 0.0938
Onchocerca volvulus 0.0073 0.0907 0.6904
Schistosoma mansoni Tr4/Tr2 (homologue) 0.002 0.0085 0.0178
Schistosoma mansoni RAR-like nuclear receptor 0.002 0.0085 0.0178
Mycobacterium ulcerans beta-lactamase 0.0073 0.0907 1
Brugia malayi nuclear receptor NHR-88 0.002 0.0085 0.0938
Brugia malayi ecdysteroid receptor 0.002 0.0085 0.0938
Onchocerca volvulus 0.0026 0.019 0.0885
Echinococcus multilocularis tumor protein p63 0.066 1 1
Brugia malayi nuclear hormone receptor 0.002 0.0085 0.0938
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.002 0.0085 0.0178
Schistosoma mansoni lamin 0.0026 0.019 0.0451
Schistosoma mansoni thyroid hormone receptor 0.0265 0.3883 1
Brugia malayi Nuclear hormone receptor-like 1 0.002 0.0085 0.0938
Mycobacterium tuberculosis Probable lipase LipE 0.0073 0.0907 0.0513
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0465 0.6981 1
Loa Loa (eye worm) TAR-binding protein 0.0062 0.0744 0.583
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.002 0.0085 0.0667
Echinococcus granulosus intermediate filament protein 0.0026 0.019 0.0175
Mycobacterium ulcerans hypothetical protein 0.0073 0.0907 1
Schistosoma mansoni intermediate filament proteins 0.0026 0.019 0.0451
Schistosoma mansoni retinoic acid receptor RXR 0.002 0.0085 0.0178
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.002 0.0085 0.0178
Echinococcus multilocularis FTZ F1 alpha 0.002 0.0085 0.0069
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0073 0.0907 0.2304
Brugia malayi Nuclear hormone receptor family member nhr-3 0.002 0.0085 0.0938
Echinococcus granulosus FTZ F1 alpha 0.002 0.0085 0.0069
Loa Loa (eye worm) intermediate filament protein 0.0026 0.019 0.1493
Loa Loa (eye worm) beta-lactamase 0.0073 0.0907 0.711
Loa Loa (eye worm) hypothetical protein 0.0015 0.0016 0.0126
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.002 0.0085 0.0667
Trichomonas vaginalis esterase, putative 0.0073 0.0907 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.002 0.0085 0.0069
Mycobacterium tuberculosis Conserved protein 0.0073 0.0907 0.0513
Echinococcus granulosus retinoic acid receptor rxr beta a 0.002 0.0085 0.0069
Plasmodium vivax hypothetical protein, conserved 0.0073 0.0907 0.5
Mycobacterium ulcerans lipase LipD 0.0073 0.0907 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.002 0.0085 0.0938
Onchocerca volvulus 0.0026 0.019 0.0885
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.002 0.0085 0.0069
Onchocerca volvulus 0.0073 0.0907 0.6904
Loa Loa (eye worm) hypothetical protein 0.002 0.0085 0.0667
Schistosoma mansoni cellular tumor antigen P53 0.0097 0.1276 0.3258
Loa Loa (eye worm) hypothetical protein 0.002 0.0085 0.0667
Brugia malayi RNA binding protein 0.0062 0.0744 0.8199
Loa Loa (eye worm) hypothetical protein 0.0073 0.0907 0.711
Loa Loa (eye worm) hypothetical protein 0.0073 0.0907 0.711
Brugia malayi TAR-binding protein 0.0062 0.0744 0.8199
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.002 0.0085 0.0069
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0073 0.0907 0.0513
Echinococcus multilocularis thyroid hormone receptor alpha 0.0265 0.3883 0.3873
Schistosoma mansoni aldehyde dehydrogenase 0.0052 0.0579 0.1456
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0052 0.0579 0.0564
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.002 0.0085 0.0069
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0245 0.3578 0.3568
Loa Loa (eye worm) hypothetical protein 0.002 0.0085 0.0667
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.002 0.0085 0.0667
Loa Loa (eye worm) hypothetical protein 0.0073 0.0907 0.711
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0744 0.1882
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0052 0.0579 0.0564
Toxoplasma gondii ABC1 family protein 0.0073 0.0907 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0073 0.0907 0.2304
Schistosoma mansoni steroid hormone receptor ad4bp 0.002 0.0085 0.0178
Loa Loa (eye worm) hypothetical protein 0.002 0.0085 0.0667
Loa Loa (eye worm) hypothetical protein 0.0073 0.0907 0.711
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.002 0.0085 0.0667
Brugia malayi Nuclear hormone receptor family member nhr-25 0.002 0.0085 0.0938
Trichomonas vaginalis penicillin-binding protein, putative 0.0073 0.0907 0.5
Loa Loa (eye worm) hypothetical protein 0.0033 0.029 0.2272
Trypanosoma brucei hypothetical protein, conserved 0.0073 0.0907 0.5
Brugia malayi Steroid receptor seven-up type 2 0.002 0.0085 0.0938
Brugia malayi beta-lactamase family protein 0.0073 0.0907 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.002 0.0085 0.0938
Echinococcus multilocularis lamin dm0 0.0026 0.019 0.0175
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0073 0.0907 0.711
Schistosoma mansoni nuclear hormone receptor 0.002 0.0085 0.0178
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.002 0.0085 0.0069
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0744 0.1882
Schistosoma mansoni hypothetical protein 0.0033 0.029 0.0708
Loa Loa (eye worm) steroid hormone receptor 0.002 0.0085 0.0667
Loa Loa (eye worm) cytochrome P450 family protein 0.0025 0.0171 0.1339
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0073 0.0907 1
Mycobacterium tuberculosis Probable hydrolase 0.0073 0.0907 0.0513
Brugia malayi intermediate filament protein 0.0026 0.019 0.2099
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.0744 0.583
Loa Loa (eye worm) hypothetical protein 0.0026 0.0183 0.1434
Brugia malayi Nuclear hormone receptor family member nhr-19 0.002 0.0085 0.0938
Loa Loa (eye worm) hypothetical protein 0.002 0.0085 0.0667
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0073 0.0907 0.0513
Brugia malayi Nuclear hormone receptor family member nhr-41 0.002 0.0085 0.0938
Loa Loa (eye worm) hypothetical protein 0.002 0.0085 0.0667
Brugia malayi Nuclear hormone receptor family member nhr-40 0.002 0.0085 0.0938
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.002 0.0085 0.0069
Trypanosoma cruzi hypothetical protein, conserved 0.0073 0.0907 0.5
Mycobacterium tuberculosis Conserved protein 0.0073 0.0907 0.0513
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.019 0.2099
Schistosoma mansoni hypothetical protein 0.0245 0.3578 0.9212
Brugia malayi Nuclear hormone receptor family member nhr-14 0.002 0.0085 0.0938
Echinococcus granulosus nuclear receptor 2DBD gamma 0.002 0.0085 0.0069
Echinococcus multilocularis lamin 0.0026 0.019 0.0175
Mycobacterium leprae Probable lipase LipE 0.0073 0.0907 0.5
Brugia malayi Latrophilin receptor protein 2 0.0015 0.0016 0.0178
Echinococcus multilocularis tar DNA binding protein 0.0062 0.0744 0.0729
Brugia malayi Nuclear hormone receptor family member nhr-49 0.002 0.0085 0.0938
Echinococcus granulosus beta LACTamase domain containing family member 0.0073 0.0907 0.0893
Echinococcus multilocularis beta LACTamase domain containing family member 0.0073 0.0907 0.0893
Schistosoma mansoni lamin 0.0026 0.019 0.0451
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0245 0.3578 0.3568
Brugia malayi Nuclear hormone receptor family member nhr-1 0.002 0.0085 0.0938
Leishmania major hypothetical protein, conserved 0.0073 0.0907 1
Mycobacterium ulcerans esterase/lipase LipP 0.0073 0.0907 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0744 0.1882
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.002 0.0085 0.0069
Brugia malayi beta-lactamase family protein 0.0073 0.0907 1
Brugia malayi Cytochrome P450 family protein 0.0025 0.0171 0.1884
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.029 0.3195
Brugia malayi Nuclear hormone receptor family member nhr-31 0.002 0.0085 0.0938
Mycobacterium tuberculosis Conserved protein 0.0073 0.0907 0.0513
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0526 0.4121
Trichomonas vaginalis D-aminoacylase, putative 0.0073 0.0907 0.5
Loa Loa (eye worm) hypothetical protein 0.002 0.0085 0.0667
Echinococcus granulosus ecdysone induced protein 78C 0.002 0.0085 0.0069
Loa Loa (eye worm) hypothetical protein 0.0073 0.0907 0.711
Echinococcus granulosus nuclear receptor 2DBD gamma 0.002 0.0085 0.0069

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Induction of eIF2alpha phosphorylation in human MCF7 cells at 3 times IC50 after 36 hrs by Western blot analysis ChEMBL. 21645946
Activity (binding) Induction of p53 activation in human MCF7 cells assessed as phosphorylation at Ser15 at 3 times IC50 after 4 to 36 hrs by Western blot analysis ChEMBL. 21645946
Activity (functional) = 13.77 % Cell cycle arrest in human MCF7 cells assessed as accumulation at S1 phase after 48 hrs by flow cytometry (Rvb = 19.29 +/- 1.68 %) ChEMBL. 21645946
Activity (functional) = 23.35 % Cell cycle arrest in human MCF7 cells assessed as accumulation at G2/M phase after 48 hrs by flow cytometry (Rvb = 13.26 +/- 2.98 %) ChEMBL. 21645946
Activity (functional) = 37.99 % Induction of apoptosis in human MCF7 cells at 3 times IC50 after 48 hrs by using Annexin V-FITC staining by flow cytometry (Rvb = 0.92 +/- 1.29 %) ChEMBL. 21645946
Activity (functional) = 62.87 % Cell cycle arrest in human MCF7 cells assessed as accumulation at G0/G1 phase after 48 hrs by flow cytometry (Rvb = 62.79 +/- 1.30 %) ChEMBL. 21645946
IC50 (functional) = 9.24 uM Antiproliferative activity against human MCF7 cells after 3 days by sulforhodamine-B colorimetric assay ChEMBL. 21645946

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 21645946

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

1 literature reference was collected for this gene.

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