Detailed information for compound 1058748

Basic information

Technical information
  • TDR Targets ID: 1058748
  • Name: 16131-74-1
  • MW: 264.3 | Formula: C12H12N2O3S
  • H donors: 0 H acceptors: 3 LogP: 0.78 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1C2C3CCC(C2C(=O)N1c1scc(n1)C)O3
  • InChi: 1S/C12H12N2O3S/c1-5-4-18-12(13-5)14-10(15)8-6-2-3-7(17-6)9(8)11(14)16/h4,6-9H,2-3H2,1H3
  • InChiKey: BQQXAFGKHBDWMY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • NSC101200
  • NCIOpen2_006934

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0461 0.0418 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0012 0.044
Brugia malayi hypothetical protein 0.0037 0.0021 0.0028
Echinococcus granulosus intermediate filament protein 0.0027 0.0012 0.0178
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0072 0.0054 0.1239
Echinococcus multilocularis lamin 0.0027 0.0012 0.013
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0013 0.0039
Trichomonas vaginalis D-aminoacylase, putative 0.0072 0.0054 0.1869
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.002 0.0005 0.0011
Entamoeba histolytica hypothetical protein 0.0037 0.0021 0.0582
Onchocerca volvulus 0.0072 0.0054 0.0042
Brugia malayi isocitrate dehydrogenase 0.0017 0.0002 0.0003
Echinococcus granulosus protection of telomeres protein 1 0.0592 0.0541 1
Mycobacterium ulcerans esterase/lipase LipP 0.0072 0.0054 0.4148
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.0005 0.02
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0297 0.0265 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0072 0.0054 0.0701
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.0072 0.2596
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0005 0.0011
Trichomonas vaginalis ran, putative 0.0021 0.0006 0.0018
Toxoplasma gondii exonuclease III APE 0.002 0.0005 0.0011
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.0005 0.0007
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0013 0.0039
Mycobacterium tuberculosis Probable lipase LipD 0.0072 0.0054 0.1239
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.0005 0.0042
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0072 0.0054 0.0074
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0092 0.0072 0.1296
Loa Loa (eye worm) hypothetical protein 0.0072 0.0054 0.1986
Mycobacterium ulcerans beta-lactamase 0.0072 0.0054 0.4148
Schistosoma mansoni hypothetical protein 0.0048 0.0031 0.1062
Loa Loa (eye worm) hypothetical protein 0.0072 0.0054 0.1986
Schistosoma mansoni hypothetical protein 0.0205 0.0178 0.654
Schistosoma mansoni hypothetical protein 0.0205 0.0178 0.654
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0021 0.0006 0.0002
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.2915 0.2721 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0008 0.0095
Loa Loa (eye worm) beta-lactamase 0.0072 0.0054 0.1986
Schistosoma mansoni lamin 0.0027 0.0012 0.0356
Echinococcus multilocularis snurportin 1 0.0304 0.0271 0.366
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0297 0.0265 1
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0021 0.0006 0.0013
Leishmania major GTP-binding protein, putative 0.0021 0.0006 0.0013
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0021 0.0337
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0297 0.0265 1
Echinococcus multilocularis musashi 0.0027 0.0012 0.013
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0072 0.0054 0.1986
Echinococcus multilocularis protection of telomeres protein 1 0.0592 0.0541 0.7334
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0021 0.0675
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0092 0.0072 0.1296
Schistosoma mansoni ran 0.0021 0.0006 0.0132
Brugia malayi hypothetical protein 0.0117 0.0096 0.0132
Leishmania major hypothetical protein, conserved 0.0072 0.0054 0.019
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0021 0.0006 0.0013
Onchocerca volvulus 0.0072 0.0054 0.0042
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.002 0.0005 0.0074
Loa Loa (eye worm) isocitrate dehydrogenase 0.0017 0.0002 0.0087
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.08 0.0737 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0012 0.044
Giardia lamblia Telomerase catalytic subunit 0.2915 0.2721 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.0054 0.1986
Leishmania major telomerase reverse transcriptase, putative 0.2915 0.2721 1
Schistosoma mansoni ran 0.0021 0.0006 0.0132
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0021 0.0006 0.0048
Trichomonas vaginalis esterase, putative 0.0072 0.0054 0.1869
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0012 0.044
Trypanosoma brucei telomerase reverse transcriptase 0.2915 0.2721 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.002 0.0005 0.0011
Echinococcus multilocularis importin subunit beta 1 0.0028 0.0013 0.0144
Echinococcus multilocularis geminin 0.0205 0.0178 0.2394
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0297 0.0265 1
Leishmania major importin beta-1 subunit, putative 0.0023 0.0008 0.002
Echinococcus granulosus beta LACTamase domain containing family member 0.0072 0.0054 0.0956
Brugia malayi RNA, U transporter 1 0.0081 0.0062 0.0086
Mycobacterium tuberculosis Conserved protein 0.0072 0.0054 0.1239
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0048 0.0031 0.0043
Plasmodium vivax telomerase reverse transcriptase, putative 0.2915 0.2721 1
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0021 0.0006 0.0013
Treponema pallidum fructose-bisphosphate aldolase 0.0297 0.0265 1
Mycobacterium tuberculosis Probable esterase LipL 0.0072 0.0054 0.1239
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.0072 0.2596
Onchocerca volvulus 0.0072 0.0054 0.0042
Trypanosoma brucei hypothetical protein, conserved 0.0072 0.0054 0.019
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.002 0.0005 0.0011
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0092 0.0072 0.095
Loa Loa (eye worm) hypothetical protein 0.0072 0.0054 0.1986
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0021 0.0247
Trichomonas vaginalis penicillin-binding protein, putative 0.0072 0.0054 0.1869
Trichomonas vaginalis importin beta-1, putative 0.0023 0.0008 0.0095
Entamoeba histolytica hypothetical protein 0.0037 0.0021 0.0582
Loa Loa (eye worm) hypothetical protein 0.0117 0.0096 0.3531
Echinococcus granulosus lamin dm0 0.0027 0.0012 0.0178
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0304 0.0271 1
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0145 0.0122 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0092 0.0072 0.266
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0145 0.0122 1
Mycobacterium ulcerans lipase LipD 0.0072 0.0054 0.4148
Schistosoma mansoni survival motor neuron protein 0.0048 0.0031 0.1062
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0072 0.0054 0.1239
Schistosoma mansoni intermediate filament proteins 0.0027 0.0012 0.0356
Trypanosoma cruzi hypothetical protein, conserved 0.0072 0.0054 0.019
Loa Loa (eye worm) hypothetical protein 0.0072 0.0054 0.1986
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0072 0.0054 0.1916
Trichomonas vaginalis D-aminoacylase, putative 0.0072 0.0054 0.1869
Schistosoma mansoni hypothetical protein 0.0117 0.0096 0.3474
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0021 0.0006 0.0217
Trichomonas vaginalis D-aminoacylase, putative 0.0072 0.0054 0.1869
Trypanosoma cruzi hypothetical protein, conserved 0.0072 0.0054 0.019
Echinococcus granulosus survival motor neuron protein 1 0.0233 0.0205 0.3765
Plasmodium falciparum importin beta, putative 0.0028 0.0013 0.0039
Toxoplasma gondii HEAT repeat-containing protein 0.0028 0.0013 0.0039
Loa Loa (eye worm) hypothetical protein 0.0233 0.0205 0.7564
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0297 0.0265 1
Brugia malayi Importin beta-1 subunit 0.0028 0.0013 0.0018
Mycobacterium tuberculosis Conserved protein 0.0072 0.0054 0.1239
Entamoeba histolytica hypothetical protein 0.0037 0.0021 0.0582
Loa Loa (eye worm) hypothetical protein 0.0117 0.0096 0.3531
Mycobacterium tuberculosis Probable hydrolase 0.0072 0.0054 0.1239
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0.0005 0.5
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0012 0.0016
Echinococcus multilocularis lamin dm0 0.0027 0.0012 0.013
Brugia malayi beta-lactamase family protein 0.0072 0.0054 0.0074
Schistosoma mansoni hypothetical protein 0.0304 0.0271 1
Echinococcus multilocularis survival motor neuron protein 1 0.0233 0.0205 0.2761
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0092 0.0072 0.0099
Mycobacterium tuberculosis Probable lipase LipE 0.0072 0.0054 0.1239
Schistosoma mansoni hypothetical protein 0.0037 0.0021 0.0675
Trichomonas vaginalis penicillin-binding protein, putative 0.0072 0.0054 0.1869
Brugia malayi hypothetical protein 0.0233 0.0205 0.0283
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0021 0.0006 0.0013
Schistosoma mansoni ap endonuclease 0.002 0.0005 0.0114
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0021 0.0006 0.0013
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0072 0.0054 0.4148
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0297 0.0265 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.0072 0.2596
Schistosoma mansoni importin beta-1 0.0028 0.0013 0.0394
Loa Loa (eye worm) hypothetical protein 0.0028 0.0013 0.0477
Brugia malayi intermediate filament protein 0.0027 0.0012 0.0016
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0145 0.0122 0.2882
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0297 0.0265 1
Brugia malayi hypothetical protein 0.0117 0.0096 0.0132
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0008 0.0095
Loa Loa (eye worm) hypothetical protein 0.0072 0.0054 0.1986
Schistosoma mansoni ap endonuclease 0.002 0.0005 0.0114
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0021 0.0006 0.0008
Onchocerca volvulus 0.0048 0.0031 0.0019
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0297 0.0265 1
Plasmodium falciparum telomerase reverse transcriptase 0.2915 0.2721 1
Echinococcus granulosus lamin 0.0027 0.0012 0.0178
Toxoplasma gondii RNA-directed DNA polymerase 0.2915 0.2721 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0011 0.0422
Plasmodium vivax hypothetical protein, conserved 0.0072 0.0054 0.019
Entamoeba histolytica hypothetical protein 0.0023 0.0008 0.0095
Brugia malayi Telomerase reverse transcriptase 0.7756 0.7265 1
Mycobacterium ulcerans hypothetical protein 0.0072 0.0054 0.4148
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.2915 0.2721 1
Giardia lamblia Fructose-bisphosphate aldolase 0.0297 0.0265 0.0955
Echinococcus granulosus snurportin 1 0.0304 0.0271 0.4991
Brugia malayi Isocitrate dehydrogenase 0.0017 0.0002 0.0003
Plasmodium vivax importin-beta 2, putative 0.0028 0.0013 0.0039
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.0005 0.0057
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.002 0.0005 0.0011
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0297 0.0265 1
Echinococcus granulosus GTP binding nuclear protein Ran 0.0021 0.0006 0.0066
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0005 0.0011
Echinococcus granulosus geminin 0.0205 0.0178 0.3264
Mycobacterium tuberculosis Conserved protein 0.0072 0.0054 0.1239
Entamoeba histolytica hypothetical protein 0.0037 0.0021 0.0582
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0072 0.0054 0.1239
Brugia malayi beta-lactamase 0.0072 0.0054 0.0074
Entamoeba histolytica Ran family GTPase 0.0021 0.0006 0.0018
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0021 0.0006 0.0013
Toxoplasma gondii ABC1 family protein 0.0072 0.0054 0.019
Trypanosoma cruzi importin beta-1 subunit, putative 0.0023 0.0008 0.002
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0297 0.0265 1
Echinococcus granulosus importin subunit beta 1 0.0028 0.0013 0.0197
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0092 0.0072 0.095
Brugia malayi beta-lactamase family protein 0.0072 0.0054 0.0074
Schistosoma mansoni lamin 0.0027 0.0012 0.0356
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0072 0.0054 0.1916

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 16.3601 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) 79.4328 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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