Detailed information for compound 54980

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 603.836 | Formula: C31H45N3O5S2
  • H donors: 4 H acceptors: 6 LogP: 5.58 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: O[C@H]1CC[C@@]2([C@@H](C1)CCC1[C@H]2C[C@@H](O)[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/C31H45N3O5S2/c1-17(4-11-28(37)33-19-6-10-25-26(15-19)40-29(34-25)41(32,38)39)22-8-9-23-21-7-5-18-14-20(35)12-13-30(18,2)24(21)16-27(36)31(22,23)3/h6,10,15,17-18,20-24,27,35-36H,4-5,7-9,11-14,16H2,1-3H3,(H,33,37)(H2,32,38,39)/t17-,18-,20-,21?,22-,23+,24+,27+,30+,31-/m1/s1
  • InChiKey: PPIGUWXFUHNTSP-VPNAYERHSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

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

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 6.5 nM Inhibitory activity against human recombinant carbonic anhydrase II (CA2) ChEMBL. 12039560
Ki (binding) = 12 nM Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes ChEMBL. 12039560
Ki (binding) = 56 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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