Detailed information for compound 1824845

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 385.351 | Formula: C17H11N3O6S
  • H donors: 0 H acceptors: 6 LogP: 2.06 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)c1ccc(cc1)c1noc(c1)CN1C(=O)c2c(S1(=O)=O)cccc2
  • InChi: 1S/C17H11N3O6S/c21-17-14-3-1-2-4-16(14)27(24,25)19(17)10-13-9-15(18-26-13)11-5-7-12(8-6-11)20(22)23/h1-9H,10H2
  • InChiKey: GZRUKOMWSDWTFR-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens carbonic anhydrase IX Starlite/ChEMBL References
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
Mycobacterium ulcerans thioesterase 0.0088 0.3283 0.4398
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.007 0.2195 0.2941
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0099 0.3922 0.3889
Trypanosoma brucei carbonic anhydrase-like protein 0.0067 0.2018 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0087 0.3185 0.4267
Mycobacterium leprae Polyketide synthase Pks13 0.0158 0.7465 1
Mycobacterium leprae Probable polyketide synthase Pks1 0.0113 0.473 0.6337
Onchocerca volvulus 0.0184 0.9021 0.9285
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0106 0.4337 0.581
Echinococcus multilocularis carbonic anhydrase II 0.0067 0.2018 0.5
Mycobacterium ulcerans polyketide synthase Pks13 0.0158 0.7465 1
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0088 0.3283 0.4398
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0106 0.4337 0.2906
Echinococcus granulosus carbonic anhydrase II 0.0067 0.2018 0.5
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0069 0.2116 0.2574
Plasmodium falciparum carbonic anhydrase 0.0067 0.2018 0.5
Toxoplasma gondii type I fatty acid synthase, putative 0.0075 0.2515 0.3708
Toxoplasma gondii type I fatty acid synthase, putative 0.0113 0.473 1
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0113 0.473 0.6337
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0067 0.2018 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0103 0.4144 0.5551
Mycobacterium ulcerans Type I modular polyketide synthase 0.0106 0.4337 0.581
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0103 0.4144 0.5551
Echinococcus granulosus carbonic anhydrase 0.0067 0.2018 0.5
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0067 0.2018 0.1422
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0158 0.7465 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0106 0.4337 0.581
Schistosoma mansoni carbonic anhydrase-related 0.0067 0.2018 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0076 0.2556 0.3424
Loa Loa (eye worm) hypothetical protein 0.0059 0.1557 0.0823
Mycobacterium ulcerans polyketide synthase Pks9 0.007 0.2195 0.2941
Echinococcus granulosus carbonic anhydrase 0.0067 0.2018 0.5
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0113 0.473 0.6337
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0085 0.3102 0.4155
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0067 0.2018 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0113 0.473 0.6337
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.007 0.2195 0.2941
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0067 0.2018 0.1422
Loa Loa (eye worm) hypothetical protein 0.0067 0.2018 0.1422
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0106 0.4337 0.581
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0113 0.473 0.6337
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0106 0.4337 0.581
Loa Loa (eye worm) hypothetical protein 0.0178 0.8637 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0106 0.4337 0.581
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0113 0.473 0.6337
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0067 0.2018 0.5
Loa Loa (eye worm) hypothetical protein 0.0067 0.2018 0.1422
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0085 0.3102 0.4155
Schistosoma mansoni carbonic anhydrase 0.0067 0.2018 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0113 0.473 0.6337
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0099 0.3922 0.5254
Echinococcus granulosus carbonic anhydrase 0.0067 0.2018 0.5
Mycobacterium ulcerans Type I modular polyketide synthase 0.0106 0.4337 0.581
Mycobacterium ulcerans polyketide synthase 0.0106 0.4337 0.581
Leishmania major carbonic anhydrase-like protein 0.0067 0.2018 0.5
Mycobacterium ulcerans Type I modular polyketide synthase 0.0106 0.4337 0.581
Echinococcus multilocularis carbonic anhydrase 0.0067 0.2018 0.5
Loa Loa (eye worm) hypothetical protein 0.0067 0.2018 0.1422
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0043 0.0571 0.0765
Mycobacterium ulcerans polyketide synthase 0.0113 0.473 0.6337
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0067 0.2018 0.5
Schistosoma mansoni hypothetical protein 0.0067 0.2018 0.5
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0036 0.0188 0.0251
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0106 0.4337 0.581
Mycobacterium tuberculosis Probable thioesterase TesA 0.0088 0.3283 0.4398
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.006 0.1609 0.2155
Echinococcus multilocularis carbonic anhydrase 0.0067 0.2018 0.5
Echinococcus multilocularis carbonic anhydrase 0.0067 0.2018 0.5
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0158 0.7465 1
Schistosoma mansoni carbonic anhydrase-related 0.0067 0.2018 0.5
Onchocerca volvulus Fatty acid synthase homolog 0.0191 0.9413 1
Mycobacterium ulcerans thioesterase TesA 0.0088 0.3283 0.4398
Brugia malayi AMP-binding enzyme family protein 0.0099 0.3922 0.2385
Toxoplasma gondii hypothetical protein 0.0067 0.2018 0.2297
Loa Loa (eye worm) carbonic anhydrase 3 0.0067 0.2018 0.1422
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0085 0.3102 0.4155
Schistosoma mansoni carbonic anhydrase-related 0.0067 0.2018 0.5
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0113 0.473 0.6337
Loa Loa (eye worm) fatty acid synthase 0.0105 0.4253 0.4318

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 240 nM Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay ChEMBL. 24560739
Ki (binding) = 310 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.

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