Detailed information for compound 72910

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 292.696 | Formula: C9H9ClN2O5S
  • H donors: 3 H acceptors: 5 LogP: -0.01 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CNC(=O)c1ccc(c(c1)S(=O)(=O)N)Cl
  • InChi: 1S/C9H9ClN2O5S/c10-6-2-1-5(3-7(6)18(11,16)17)9(15)12-4-8(13)14/h1-3H,4H2,(H,12,15)(H,13,14)(H2,11,16,17)
  • InChiKey: ZXIOGTSLMNOLSD-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bos taurus Carbonic anhydrase IV Starlite/ChEMBL References
Homo sapiens carbonic anhydrase I Starlite/ChEMBL References
Homo sapiens carbonic anhydrase II Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus carbonic anhydrase II Get druggable targets OG5_127628 All targets in OG5_127628
Schistosoma japonicum ko:K01672 carbonic anhydrase [EC4.2.1.1], putative Get druggable targets OG5_127628 All targets in OG5_127628
Brugia malayi Eukaryotic-type carbonic anhydrase family protein Get druggable targets OG5_127628 All targets in OG5_127628
Trypanosoma cruzi carbonic anhydrase-like protein, putative Get druggable targets OG5_127628 All targets in OG5_127628
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) Get druggable targets OG5_127628 All targets in OG5_127628
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase Get druggable targets OG5_127628 All targets in OG5_127628
Leishmania infantum carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Trypanosoma congolense carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Leishmania braziliensis carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Trypanosoma congolense carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Trypanosoma brucei gambiense carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Loa Loa (eye worm) carbonic anhydrase 3 Get druggable targets OG5_127628 All targets in OG5_127628
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) Get druggable targets OG5_127628 All targets in OG5_127628
Leishmania mexicana carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Trypanosoma brucei carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Leishmania donovani carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Echinococcus multilocularis carbonic anhydrase II Get druggable targets OG5_127628 All targets in OG5_127628
Leishmania major carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Brugia malayi Putative carbonic anhydrase 5 precursor Get druggable targets OG5_127628 All targets in OG5_127628
Trypanosoma cruzi carbonic anhydrase-like protein, putative Get druggable targets OG5_127628 All targets in OG5_127628

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma japonicum ko:K01672 carbonic anhydrase [EC4.2.1.1], putative Carbonic anhydrase IV   312 aa 322 aa 28.3 %
Brugia malayi Carbonic anhydrase like protein 2 precursor Carbonic anhydrase IV   312 aa 268 aa 24.6 %
Leishmania braziliensis carbonic anhydrase-like protein Carbonic anhydrase IV   312 aa 277 aa 25.6 %
Brugia malayi Carbonic anhydrase like protein 2 precursor carbonic anhydrase II 260 aa 259 aa 32.0 %
Leishmania mexicana carbonic anhydrase-like protein Carbonic anhydrase IV   312 aa 287 aa 26.8 %
Loa Loa (eye worm) hypothetical protein Carbonic anhydrase IV   312 aa 268 aa 25.4 %
Trypanosoma cruzi carbonic anhydrase-like protein, putative Carbonic anhydrase IV   312 aa 264 aa 25.4 %
Leishmania infantum carbonic anhydrase-like protein Carbonic anhydrase IV   312 aa 277 aa 26.7 %
Onchocerca volvulus Carbonic anhydrase IV   312 aa 252 aa 23.4 %
Schistosoma mansoni carbonic anhydrase-related Carbonic anhydrase IV   312 aa 264 aa 24.2 %
Echinococcus multilocularis carbonic anhydrase Carbonic anhydrase IV   312 aa 259 aa 30.1 %
Trypanosoma brucei carbonic anhydrase-like protein carbonic anhydrase I 261 aa 281 aa 25.3 %
Echinococcus granulosus carbonic anhydrase Carbonic anhydrase IV   312 aa 304 aa 29.6 %
Schistosoma mansoni carbonic anhydrase-related Carbonic anhydrase IV   312 aa 265 aa 26.0 %
Schistosoma japonicum ko:K01672 carbonic anhydrase [EC4.2.1.1], putative Carbonic anhydrase IV   312 aa 253 aa 26.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0094 0.0547 0.0547
Trypanosoma brucei carbonic anhydrase-like protein 0.0214 0.1753 1
Echinococcus multilocularis carbonic anhydrase 0.0101 0.0618 0.0551
Loa Loa (eye worm) hypothetical protein 0.0101 0.0618 0.0618
Loa Loa (eye worm) carbonic anhydrase 3 0.0214 0.1753 0.1753
Leishmania major carbonic anhydrase-like protein 0.0214 0.1753 1
Schistosoma mansoni carbonic anhydrase-related 0.0101 0.0618 0.0618
Entamoeba histolytica hypothetical protein 0.0094 0.0547 0.5
Trichomonas vaginalis protein arginine N-methyltransferase, putative 0.0094 0.0547 0.5
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0101 0.0618 0.0618
Echinococcus granulosus methyltransferase protein 5 0.0094 0.0547 0.0479
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0214 0.1753 0.1753
Schistosoma mansoni hypothetical protein 0.0101 0.0618 0.0618
Trichomonas vaginalis protein arginine N-methyltransferase, putative 0.0094 0.0547 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0101 0.0618 0.0618
Schistosoma mansoni carbonic anhydrase-related 0.0101 0.0618 0.0618
Trypanosoma brucei RNA helicase, putative 0.0206 0.1674 0.9342
Loa Loa (eye worm) protein arginine N-methyltransferase 0.0094 0.0547 0.0547
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0214 0.1753 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0214 0.1753 0.1753
Loa Loa (eye worm) hypothetical protein 0.0101 0.0618 0.0618
Echinococcus granulosus protein arginine N methyltransferase 7 0.0094 0.0547 0.0479
Brugia malayi Protein arginine N-methyltransferase 0.0094 0.0547 0.0547
Schistosoma mansoni hypothetical protein 0.0206 0.1674 0.1674
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0101 0.0618 0.0618
Echinococcus granulosus carbonic anhydrase II 0.0214 0.1753 0.1694
Echinococcus multilocularis protein arginine N methyltransferase 7 0.0094 0.0547 0.0479
Loa Loa (eye worm) hypothetical protein 0.0101 0.0618 0.0618
Brugia malayi hypothetical protein 0.0094 0.0547 0.0547
Loa Loa (eye worm) Carm1-pending protein 0.104 1 1
Plasmodium falciparum carbonic anhydrase 0.0101 0.0618 0.5
Schistosoma mansoni hypothetical protein 0.0094 0.0547 0.0547
Echinococcus multilocularis carbonic anhydrase 0.0101 0.0618 0.0551
Schistosoma mansoni carbonic anhydrase 0.0101 0.0618 0.0618
Echinococcus multilocularis carbonic anhydrase 0.0101 0.0618 0.0551
Echinococcus granulosus carbonic anhydrase 0.0101 0.0618 0.0551
Echinococcus multilocularis histone arginine methyltransferase CARMER 0.104 1 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0101 0.0618 0.0618
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0101 0.0618 0.0618
Entamoeba histolytica arginine N-methyltransferase protein, putative 0.0094 0.0547 0.5
Toxoplasma gondii hypothetical protein 0.0101 0.0618 0.0076
Echinococcus granulosus carbonic anhydrase 0.0101 0.0618 0.0551
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0101 0.0618 0.0618
Echinococcus granulosus histone arginine methyltransferase CARMER 0.104 1 1
Brugia malayi plexin A 0.0046 0.0071 0.0071
Schistosoma mansoni protein arginine n-methyltransferase 0.104 1 1
Onchocerca volvulus 0.0946 0.9066 1
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0214 0.1753 0.1753
Trichomonas vaginalis protein arginine N-methyltransferase, putative 0.0094 0.0547 0.5
Toxoplasma gondii histone arginine methyltransferase PRMT4/CARM1 0.104 1 1
Loa Loa (eye worm) plexin A 0.0046 0.0071 0.0071
Echinococcus granulosus carbonic anhydrase 0.0101 0.0618 0.0551
Schistosoma mansoni carbonic anhydrase-related 0.0101 0.0618 0.0618
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0214 0.1753 0.1753
Entamoeba histolytica arginine N-methyltransferase 1, putative 0.0094 0.0547 0.5
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0214 0.1753 1
Echinococcus multilocularis carbonic anhydrase II 0.0214 0.1753 0.1694
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0214 0.1753 0.1753

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 210 nM Binding affinity against human carbonic anhydrase I (hCA I) ChEMBL. 11425561
Ki (binding) = 210 nM Binding affinity against human carbonic anhydrase I (hCA I) ChEMBL. 11425561
Ki (binding) = 450 nM Binding affinity against human carbonic anhydrase II (hCA -II) ChEMBL. 11425561
Ki (binding) = 450 nM Binding affinity against human carbonic anhydrase II (hCA -II) ChEMBL. 11425561
Ki (binding) = 600 nM Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV) ChEMBL. 11425561
Ki (binding) = 600 nM Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV) ChEMBL. 11425561

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

1 literature reference was collected for this gene.

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