Detailed information for compound 1868701

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 587.837 | Formula: C31H45N3O4S2
  • H donors: 3 H acceptors: 5 LogP: 6.93 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)Nc1ccc2c(c1)sc(n2)S(=O)(=O)N)C)C)C
  • InChi: 1S/C31H45N3O4S2/c1-18(4-11-28(36)33-20-6-10-26-27(17-20)39-29(34-26)40(32,37)38)23-8-9-24-22-7-5-19-16-21(35)12-14-30(19,2)25(22)13-15-31(23,24)3/h6,10,17-19,21-25,35H,4-5,7-9,11-16H2,1-3H3,(H,33,36)(H2,32,37,38)/t18-,19-,21-,22+,23-,24+,25+,30+,31-/m1/s1
  • InChiKey: IFNNCCDLCZFFRL-QYEPSKGNSA-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 I Starlite/ChEMBL References
Bos taurus Carbonic anhydrase IV Starlite/ChEMBL References

Predicted pathogen targets for this compound

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

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0225 1 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0064 0.0064
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.1766 0.5
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0606 0.0606
Schistosoma mansoni hypothetical protein 0.0173 0.7498 0.7482
Echinococcus granulosus carbonic anhydrase 0.0101 0.4083 0.4045
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0606 0.0639
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0101 0.4083 0.4307
Loa Loa (eye worm) hypothetical protein 0.0027 0.0606 0.0606
Brugia malayi hypothetical protein 0.0154 0.6611 0.6972
Plasmodium falciparum carbonic anhydrase 0.0101 0.4083 0.5
Echinococcus multilocularis musashi 0.0027 0.0606 0.0545
Loa Loa (eye worm) hypothetical protein 0.0101 0.4083 0.4083
Leishmania major carbonic anhydrase-like protein 0.0214 0.9481 1
Loa Loa (eye worm) carbonic anhydrase 3 0.0214 0.9481 0.9481
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0214 0.9481 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0214 0.9481 1
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0052 0.1766 0.1766
Echinococcus granulosus carbonic anhydrase 0.0101 0.4083 0.4045
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0064 0.0068
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.1766 0.5
Giardia lamblia Kinase, CMGC MAPK 0.0052 0.1766 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0101 0.4083 0.4307
Brugia malayi intermediate filament protein 0.0027 0.0606 0.0639
Schistosoma mansoni hypothetical protein 0.0101 0.4083 0.4045
Schistosoma mansoni lamin 0.0027 0.0606 0.0545
Loa Loa (eye worm) hypothetical protein 0.0101 0.4083 0.4083
Schistosoma mansoni lamin 0.0027 0.0606 0.0545
Loa Loa (eye worm) hypothetical protein 0.0027 0.0582 0.0582
Loa Loa (eye worm) hypothetical protein 0.0101 0.4083 0.4083
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.1713 0.1713
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.1713 0.1806
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0101 0.4083 0.4307
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0101 0.4083 0.4307
Schistosoma mansoni hypothetical protein 0.0173 0.7498 0.7482
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.1766 0.5
Schistosoma mansoni hypothetical protein 0.0035 0.095 0.0891
Echinococcus granulosus carbonic anhydrase II 0.0214 0.9481 0.9478
Echinococcus granulosus mitogen activated protein kinase 3 0.0052 0.1766 0.1713
Echinococcus granulosus lamin 0.0027 0.0606 0.0545
Echinococcus multilocularis carbonic anhydrase 0.0101 0.4083 0.4045
Echinococcus granulosus intermediate filament protein 0.0027 0.0606 0.0545
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0101 0.4083 0.4307
Echinococcus granulosus geminin 0.0173 0.7498 0.7482
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0214 0.9481 0.9481
Schistosoma mansoni carbonic anhydrase-related 0.0101 0.4083 0.4045
Echinococcus multilocularis carbonic anhydrase II 0.0214 0.9481 0.9478
Trypanosoma brucei carbonic anhydrase-like protein 0.0214 0.9481 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.095 0.095
Echinococcus multilocularis carbonic anhydrase 0.0101 0.4083 0.4045
Loa Loa (eye worm) hypothetical protein 0.0154 0.6611 0.6611
Echinococcus multilocularis carbonic anhydrase 0.0101 0.4083 0.4045
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0606 0.0606
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0225 1 1
Echinococcus granulosus carbonic anhydrase 0.0101 0.4083 0.4045
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0214 0.9481 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.1713 0.1806
Toxoplasma gondii hypothetical protein 0.0101 0.4083 1
Echinococcus multilocularis lamin 0.0027 0.0606 0.0545
Echinococcus granulosus mitogen activated protein kinase 0.0052 0.1766 0.1713
Schistosoma mansoni carbonic anhydrase-related 0.0101 0.4083 0.4045
Echinococcus multilocularis lamin dm0 0.0027 0.0606 0.0545
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0214 0.9481 0.9478
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.095 0.1002
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0225 1 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0214 0.9481 0.9478
Schistosoma mansoni serine/threonine protein kinase 0.0052 0.1766 0.1713
Echinococcus multilocularis mitogen activated protein kinase 0.0052 0.1766 0.1713
Brugia malayi MAP kinase sur-1 0.0052 0.1766 0.1863
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0214 0.9481 1
Schistosoma mansoni carbonic anhydrase 0.0101 0.4083 0.4045
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.1766 0.5
Echinococcus multilocularis mitogen activated protein kinase 3 0.0052 0.1766 0.1713
Echinococcus multilocularis geminin 0.0173 0.7498 0.7482
Schistosoma mansoni carbonic anhydrase-related 0.0101 0.4083 0.4045
Echinococcus granulosus lamin dm0 0.0027 0.0606 0.0545
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0064 0.0068
Brugia malayi hypothetical protein 0.0104 0.422 0.4451
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0101 0.4083 0.4083
Loa Loa (eye worm) hypothetical protein 0.0051 0.1713 0.1713
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0064 0.0064
Onchocerca volvulus 0.0154 0.6611 1
Schistosoma mansoni intermediate filament proteins 0.0027 0.0606 0.0545

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 2.8 nM Inhibitory activity against human recombinant carbonic anhydrase II (CA2) ChEMBL. 12039560
Ki (binding) = 9 nM Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes ChEMBL. 12039560
Ki (binding) = 48 nM Inhibitory activity against human recombinant carbonic anhydrase I (CA1) ChEMBL. 12039560

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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