Detailed information for compound 1824844

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 346.315 | Formula: C15H10N2O6S
  • H donors: 0 H acceptors: 6 LogP: 1.83 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1cccc(c1)[N+](=O)[O-])CN1C(=O)c2c(S1(=O)=O)cccc2
  • InChi: 1S/C15H10N2O6S/c18-13(10-4-3-5-11(8-10)17(20)21)9-16-15(19)12-6-1-2-7-14(12)24(16,22)23/h1-8H,9H2
  • InChiKey: MJNSJPIZSKKMQC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens carbonic anhydrase XII Starlite/ChEMBL 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
Trypanosoma cruzi carbonic anhydrase-like protein, putative carbonic anhydrase XII 354 aa 295 aa 23.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0056 0.0776 0.3579
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0056 0.0776 0.26
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0056 0.0776 0.26
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0081 0.1626 0.1626
Trichomonas vaginalis alpha-amylase, putative 0.0193 0.5515 0.8032
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0054 0.0703 0.2223
Brugia malayi Matrixin family protein 0.0034 0.0028 0.0028
Trichomonas vaginalis alpha-amylase, putative 0.0217 0.6335 1
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0081 0.1626 0.5142
Loa Loa (eye worm) hypothetical protein 0.0034 0.0028 0.0028
Loa Loa (eye worm) hypothetical protein 0.0068 0.12 0.1201
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0054 0.0703 0.2223
Loa Loa (eye worm) hypothetical protein 0.0079 0.1572 0.1574
Chlamydia trachomatis 1,4-alpha-glucan branching enzyme 0.0096 0.2168 0.5
Mycobacterium tuberculosis 1,4-alpha-glucan branching enzyme GlgB (glycogen branching enzyme) 0.0096 0.2168 1
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0034 0.0028 0.0128
Echinococcus multilocularis glucan (1,4 alpha), branching enzyme 1 0.0096 0.2168 0.6855
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0056 0.0776 0.26
Loa Loa (eye worm) hypothetical protein 0.0322 0.9991 1
Loa Loa (eye worm) cyclic AMP specific phosphodiesterase PDE4D5A 0.0081 0.1626 0.1627
Mycobacterium ulcerans glycogen branching protein 0.0096 0.2168 1
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0052 0.0645 0.0646
Loa Loa (eye worm) hypothetical protein 0.0077 0.1493 0.1494
Plasmodium vivax subtilisin-like protease 1 0.0215 0.6277 0.5
Brugia malayi Phorbol esters/diacylglycerol binding domain 0.0077 0.1502 0.1502
Toxoplasma gondii glycosyltransferase 0.0096 0.2168 0.3453
Schistosoma mansoni lipoxygenase 0.0054 0.0703 0.3243
Brugia malayi Matrixin family protein 0.0034 0.0028 0.0028
Loa Loa (eye worm) CAMK/PKD protein kinase 0.0068 0.1209 0.121
Onchocerca volvulus 0.0079 0.1572 1
Mycobacterium leprae PROBABLE HYDROLASE 0.0042 0.0287 0.5
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0092 0.2012 0.6363
Loa Loa (eye worm) matrix metalloproteinase 0.0034 0.0028 0.0028
Loa Loa (eye worm) hypothetical protein 0.0092 0.2012 0.2014
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0056 0.0776 1
Brugia malayi Matrixin family protein 0.0034 0.0028 0.0028
Plasmodium falciparum subtilisin-like protease 1 0.0215 0.6277 1
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0125 0.3162 1
Loa Loa (eye worm) hypothetical protein 0.0096 0.2168 0.217
Loa Loa (eye worm) hypothetical protein 0.0034 0.0028 0.0028
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0092 0.2012 0.6363
Onchocerca volvulus 0.0049 0.0525 0.3217
Schistosoma mansoni starch branching enzyme II 0.0096 0.2168 1
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0092 0.2012 0.9283
Onchocerca volvulus Matrilysin homolog 0.0076 0.1476 0.9376
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0125 0.3162 1
Trichomonas vaginalis amylase, putative 0.0217 0.6335 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0287 0.0287
Trichomonas vaginalis alpha-amylase, putative 0.0217 0.6335 1
Onchocerca volvulus 0.0068 0.12 0.7588
Trichomonas vaginalis alpha-amylase, putative 0.0217 0.6335 1
Entamoeba histolytica alpha-amylase family protein 0.0217 0.6335 1
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0056 0.0776 0.2454
Entamoeba histolytica alpha-amylase family protein 0.0217 0.6335 1
Brugia malayi 1,4-alpha-glucan branching enzyme 0.0096 0.2168 0.2168
Brugia malayi Matrixin family protein 0.0083 0.1714 0.1714
Loa Loa (eye worm) CAMK/PKD protein kinase 0.0077 0.1502 0.1503
Brugia malayi Matrixin family protein 0.0034 0.0028 0.0028
Schistosoma mansoni hypothetical protein 0.0049 0.0525 0.242
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0056 0.0776 0.0776
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0092 0.2012 0.6363
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0034 0 0.5
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0056 0.0776 0.2454
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0082 0.1663 0.7671
Onchocerca volvulus 0.0077 0.1493 0.9485
Loa Loa (eye worm) matrixin family protein 0.0083 0.1714 0.1715
Trichomonas vaginalis alpha-amylase, putative 0.0217 0.6335 1
Trypanosoma brucei carbonic anhydrase-like protein 0.0034 0 0.5
Toxoplasma gondii alpha amylase, catalytic domain-containing protein 0.0096 0.2168 0.3453
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0092 0.2012 0.6363
Toxoplasma gondii subtilisin SUB1 0.0215 0.6277 1
Schistosoma mansoni protein kinase C mu 0.0077 0.1502 0.6928
Loa Loa (eye worm) hypothetical protein 0.0034 0.0028 0.0028
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0042 0.0287 0.0287
Toxoplasma gondii 1,4-alpha-glucan-branching enzyme 0.0096 0.2168 0.3453
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0081 0.1626 0.5142
Loa Loa (eye worm) hypothetical protein 0.0068 0.12 0.1201
Brugia malayi Hemopexin family protein 0.0049 0.0525 0.0525
Brugia malayi C1-like domain containing protein 0.0077 0.1502 0.1502
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0092 0.2012 0.3206
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0034 0 0.5
Onchocerca volvulus Matrix metalloproteinase homolog 0.0076 0.1476 0.9376
Loa Loa (eye worm) matrixin family protein 0.0076 0.1476 0.1477
Giardia lamblia 1,4-alpha-glucan branching enzyme 0.0096 0.2168 1
Echinococcus granulosus glucan 14 alpha branching enzyme 1 0.0096 0.2168 0.6855
Trichomonas vaginalis amylase, putative 0.0217 0.6335 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 2010 nM Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay ChEMBL. 24560739
Ki (binding) > 50000 nM Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydrase assay ChEMBL. 24560739
Ki (binding) > 50000 nM Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay ChEMBL. 24560739
Ki (binding) > 50000 nM Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay ChEMBL. 24560739

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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