Detailed information for compound 1729722

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 379.432 | Formula: C20H17N3O3S
  • H donors: 2 H acceptors: 4 LogP: 2.52 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCc1cc(n(n1)c1ccc(cc1)S(=O)(=O)N)c1ccc2c(c1)cccc2
  • InChi: 1S/C20H17N3O3S/c21-27(25,26)19-9-7-18(8-10-19)23-20(12-17(13-24)22-23)16-6-5-14-3-1-2-4-15(14)11-16/h1-12,24H,13H2,(H2,21,25,26)
  • InChiKey: BPHGLAHPWFKRAW-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 II Starlite/ChEMBL References
Homo sapiens carbonic anhydrase IX Starlite/ChEMBL References
Homo sapiens carbonic anhydrase I Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 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
Loa Loa (eye worm) carbonic anhydrase 3 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 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
Schistosoma japonicum ko:K01672 carbonic anhydrase [EC4.2.1.1], putative 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
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
Brugia malayi Putative carbonic anhydrase 5 precursor Get druggable targets OG5_127628 All targets in OG5_127628
Echinococcus granulosus carbonic anhydrase 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 cruzi carbonic anhydrase-like protein, putative 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
Trypanosoma brucei gambiense 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
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 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
Brugia malayi Carbonic anhydrase like protein 2 precursor carbonic anhydrase II 260 aa 259 aa 32.0 %
Trypanosoma brucei carbonic anhydrase-like protein carbonic anhydrase I 261 aa 281 aa 25.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis jumonji domain containing 1A 0.0245 0.1338 0.1395
Echinococcus granulosus PHD finger protein rhinoceros 0.0153 0.0707 0.0507
Schistosoma mansoni carbonic anhydrase-related 0.0101 0.0348 0.0506
Schistosoma mansoni cpg binding protein 0.0491 0.3031 0.4405
Echinococcus granulosus cpg binding protein 0.0491 0.3031 0.3781
Brugia malayi PHD-finger family protein 0.0067 0.0117 0.0117
Echinococcus granulosus jumonji domain containing protein 0.0213 0.1119 0.1087
Toxoplasma gondii hypothetical protein 0.0101 0.0348 0.1254
Echinococcus granulosus peregrin 0.0153 0.0707 0.0507
Schistosoma mansoni ubiquitously transcribed sex (X/Y) chromosome tetratricopeptide repeat protein-related 0.0203 0.1049 0.1525
Echinococcus granulosus phd:f box containing protein 0.0168 0.0808 0.0648
Echinococcus multilocularis lysine specific demethylase 5A 0.1035 0.6764 0.9042
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0101 0.0348 0.0348
Loa Loa (eye worm) hypothetical protein 0.0203 0.1049 0.0943
Loa Loa (eye worm) hypothetical protein 0.0101 0.0348 0.0233
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0153 0.0707 0.1028
Schistosoma mansoni cpg binding protein 0.0491 0.3031 0.4405
Echinococcus multilocularis phd:f box containing protein 0.0168 0.0808 0.0648
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.1134 0.7444 1
Toxoplasma gondii hypothetical protein 0.0264 0.1473 0.5306
Schistosoma mansoni jumonji domain containing protein 0.0709 0.4527 0.6578
Brugia malayi CXXC zinc finger family protein 0.0474 0.2914 0.2914
Loa Loa (eye worm) hypothetical protein 0.0153 0.0707 0.0597
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0812 0.5234 0.6886
Trypanosoma brucei JmjC domain, hydroxylase, putative 0.0168 0.0808 0.7161
Plasmodium vivax JmjC domain containing protein 0.0398 0.2391 1
Toxoplasma gondii histone lysine demethylase JMJC1/KDM5D/JARID1D 0.0432 0.2624 0.9455
Plasmodium falciparum phd finger protein, putative 0.0153 0.0707 0.2958
Echinococcus multilocularis peregrin 0.0153 0.0707 0.0507
Echinococcus granulosus lysine specific demethylase 5A 0.1052 0.6881 0.9207
Brugia malayi jmjC domain containing protein 0.0812 0.5234 0.5234
Toxoplasma gondii PHD-finger domain-containing protein 0.0153 0.0707 0.2549
Loa Loa (eye worm) hypothetical protein 0.0101 0.0348 0.0233
Toxoplasma gondii PHD-finger domain-containing protein 0.0153 0.0707 0.2549
Brugia malayi jmjC domain containing protein 0.0168 0.0808 0.0808
Echinococcus multilocularis carbonic anhydrase II 0.0214 0.1128 0.11
Loa Loa (eye worm) jmjC domain-containing protein 0.0168 0.0808 0.0699
Echinococcus multilocularis cpg binding protein 0.0491 0.3031 0.3781
Brugia malayi jmjC domain containing protein 0.0578 0.3626 0.3626
Trypanosoma brucei carbonic anhydrase-like protein 0.0214 0.1128 1
Toxoplasma gondii PLU-1 family protein 0.0454 0.2775 1
Loa Loa (eye worm) hypothetical protein 0.0101 0.0348 0.0233
Echinococcus granulosus jumonji domain containing 1A 0.0245 0.1338 0.1395
Echinococcus multilocularis jumonji domain containing protein 0.0213 0.1119 0.1087
Schistosoma mansoni carbonic anhydrase-related 0.0101 0.0348 0.0506
Echinococcus granulosus JmjC domain containing protein 4 0.0168 0.0808 0.0648
Schistosoma mansoni hypothetical protein 0.0101 0.0348 0.0506
Brugia malayi jmjC domain containing protein 0.0203 0.1049 0.1049
Loa Loa (eye worm) jmjC domain-containing protein 0.0168 0.0808 0.0699
Plasmodium falciparum JmjC domain-containing protein, putative 0.0398 0.2391 1
Loa Loa (eye worm) hypothetical protein 0.0381 0.227 0.2179
Brugia malayi PHD-finger family protein 0.0153 0.0707 0.0707
Schistosoma mansoni jumonji/arid domain-containing protein 0.1052 0.6881 1
Loa Loa (eye worm) carbonic anhydrase 3 0.0214 0.1128 0.1023
Onchocerca volvulus 0.0474 0.2914 1
Brugia malayi jmjC domain containing protein 0.0245 0.1338 0.1338
Leishmania major carbonic anhydrase-like protein 0.0214 0.1128 1
Brugia malayi jmjC domain containing protein 0.0578 0.3626 0.3626
Schistosoma mansoni phosphatidylserine receptor 0.0168 0.0808 0.1174
Plasmodium vivax hypothetical protein, conserved 0.0153 0.0707 0.2958
Schistosoma mansoni protein phosphatase 2C 0.0168 0.0808 0.1174
Echinococcus granulosus lysine specific demethylase 6a 0.0203 0.1049 0.0988
Schistosoma mansoni jumonji domain containing protein 0.0245 0.1338 0.1944
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0101 0.0348 0.0348
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0812 0.5234 0.6886
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0214 0.1128 0.164
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0101 0.0348 0.0348
Loa Loa (eye worm) hypothetical protein 0.0746 0.4778 0.4716
Schistosoma mansoni jumonji/arid domain-containing protein 0.1052 0.6881 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0214 0.1128 0.1128
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0214 0.1128 1
Schistosoma mansoni phd/f-box containing protein 0.0168 0.0808 0.1174
Loa Loa (eye worm) jmjC domain-containing protein 0.0316 0.1826 0.1729
Schistosoma mansoni carbonic anhydrase 0.0101 0.0348 0.0506
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0214 0.1128 1
Echinococcus multilocularis PHD finger protein rhinoceros 0.0153 0.0707 0.0507
Loa Loa (eye worm) PHD-finger family protein 0.0153 0.0707 0.0597
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0101 0.0348 0.0233
Brugia malayi F/Y-rich N-terminus family protein 0.0067 0.0117 0.0117
Brugia malayi Bromodomain containing protein 0.0153 0.0707 0.0707
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0101 0.0348 0.0348
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0214 0.1128 0.1023
Echinococcus multilocularis JmjC domain containing protein 4 0.0168 0.0808 0.0648
Loa Loa (eye worm) CXXC zinc finger family protein 0.0474 0.2914 0.283
Brugia malayi jmjC domain containing protein 0.0168 0.0808 0.0808
Plasmodium falciparum carbonic anhydrase 0.0101 0.0348 0.1455
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.1134 0.7444 1
Echinococcus granulosus carbonic anhydrase II 0.0214 0.1128 0.11
Schistosoma mansoni carbonic anhydrase-related 0.0101 0.0348 0.0506
Giardia lamblia PHD finger protein 15 0.0153 0.0707 0.5
Echinococcus multilocularis lysine specific demethylase 6a 0.0203 0.1049 0.0988
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0214 0.1128 0.1128
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0101 0.0348 0.0348
Toxoplasma gondii histone lysine demethylase JMJD6a 0.0168 0.0808 0.2911
Schistosoma mansoni hypothetical protein 0.0153 0.0707 0.1028
Schistosoma mansoni cpg binding protein 0.0474 0.2914 0.4234
Loa Loa (eye worm) jmjC domain-containing protein 0.0245 0.1338 0.1235
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0214 0.1128 0.164

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 9.6 nM Inhibition of human carbonic anhydrase 2 preincubated for 10 mins by CO2 hydration stopped-flow assay ChEMBL. 23168081
Ki (binding) = 17 nM Inhibition of human carbonic anhydrase 9 preincubated for 10 mins by CO2 hydration stopped-flow assay ChEMBL. 23168081
Ki (binding) = 3204 nM Inhibition of human carbonic anhydrase 1 preincubated for 10 mins by CO2 hydration stopped-flow assay ChEMBL. 23168081

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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