Detailed information for compound 55358

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 635.795 | Formula: C29H41N5O7S2
  • H donors: 3 H acceptors: 9 LogP: 0.79 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(CC[C@H]([C@@H]1CC[C@H]2[C@@]1(C)C(=O)C[C@@H]1C2C(=O)C[C@H]2[C@@]1(C)CCC(=O)C2)C)NCCC(=O)Nc1nnc(s1)S(=O)(=O)N
  • InChi: 1S/C29H41N5O7S2/c1-15(4-7-23(38)31-11-9-24(39)32-26-33-34-27(42-26)43(30,40)41)18-5-6-19-25-20(14-22(37)29(18,19)3)28(2)10-8-17(35)12-16(28)13-21(25)36/h15-16,18-20,25H,4-14H2,1-3H3,(H,31,38)(H2,30,40,41)(H,32,33,39)/t15-,16+,18-,19+,20+,25?,28+,29-/m1/s1
  • InChiKey: LSOOBIQEHGLKMZ-FXEWQGGESA-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 Protein kinase domain containing protein 0.021 0.1164 0.2167
Loa Loa (eye worm) prolyl oligopeptidase 0.0441 0.4191 1
Leishmania major carbonic anhydrase-like protein 0.0214 0.1223 0.1631
Brugia malayi Trypsin family protein 0.0369 0.3253 0.7573
Trypanosoma brucei carbonic anhydrase-like protein 0.0214 0.1223 0.1631
Loa Loa (eye worm) hypothetical protein 0.0146 0.0327 0.078
Trypanosoma cruzi oligopeptidase b 0.0185 0.0835 0.0406
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0214 0.1223 0.2553
Onchocerca volvulus 0.0184 0.083 0.1302
Echinococcus multilocularis carbonic anhydrase II 0.0214 0.1223 0.1483
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0441 0.4191 1
Onchocerca volvulus 0.021 0.1164 0.2167
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0214 0.1223 0.1631
Trypanosoma brucei prolyl endopeptidase 0.0416 0.3874 1
Plasmodium vivax cysteine repeat modular protein 1, putative 0.021 0.1164 0.5
Toxoplasma gondii prolyl endopeptidase 0.0416 0.3874 0.3408
Onchocerca volvulus Prolyl endopeptidase homolog 0.0416 0.3874 0.918
Brugia malayi prolyl oligopeptidase family protein 0.0441 0.4191 1
Leishmania major oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein 0.0185 0.0835 0.0406
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0185 0.0835 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0423 0.3959 0.9417
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0441 0.4191 1
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0185 0.0835 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.021 0.1164 0.1445
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0214 0.1223 0.2919
Trypanosoma brucei oligopeptidase b 0.0185 0.0835 0.0406
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0344 0.2929 1
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0441 0.4191 1
Loa Loa (eye worm) hypothetical protein 0.0416 0.3874 0.9244
Echinococcus multilocularis tissue type plasminogen activator 0.021 0.1164 0.1314
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0416 0.3874 1
Brugia malayi prolyl oligopeptidase family protein 0.0416 0.3874 0.918
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0214 0.1223 0.2553
Schistosoma mansoni hypothetical protein 0.021 0.1164 0.2405
Loa Loa (eye worm) TK/ROR protein kinase 0.021 0.1164 0.2778
Loa Loa (eye worm) hypothetical protein 0.0369 0.3253 0.7763
Loa Loa (eye worm) hypothetical protein 0.0369 0.3253 0.7763
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0214 0.1223 0.1631
Leishmania major hypothetical protein, conserved 0.021 0.1164 0.1445
Onchocerca volvulus 0.0369 0.3253 0.7573
Loa Loa (eye worm) hypothetical protein 0.021 0.1164 0.2778
Brugia malayi prolyl oligopeptidase family protein 0.0175 0.0707 0.0982
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.0185 0.0835 0.0406
Toxoplasma gondii PAN domain-containing protein 0.0884 1 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0214 0.1223 0.232
Trypanosoma cruzi oligopeptidase b 0.0185 0.0835 0.0406
Echinococcus granulosus tissue type plasminogen activator 0.021 0.1164 0.1314
Echinococcus multilocularis prolyl endopeptidase 0.0416 0.3874 0.9091
Trypanosoma cruzi prolyl endopeptidase 0.0416 0.3874 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0369 0.3253 0.7647
Schistosoma mansoni hypothetical protein 0.0146 0.0327 0.0304
Toxoplasma gondii kringle domain-containing protein 0.021 0.1164 0.0493
Loa Loa (eye worm) hypothetical protein 0.0184 0.083 0.1981
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.0185 0.0835 0.0406
Brugia malayi Kringle domain containing protein 0.021 0.1164 0.2167
Leishmania major oligopeptidase b 0.0185 0.0835 0.0406
Brugia malayi Muscle positioning protein 4 0.0184 0.083 0.1302
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0175 0.0707 0.1257
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0416 0.3874 0.9205
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0441 0.4191 1
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.0185 0.0835 0.0406
Loa Loa (eye worm) carbonic anhydrase 3 0.0214 0.1223 0.2919
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0416 0.3874 0.9205
Echinococcus granulosus prolyl endopeptidase 0.0416 0.3874 0.9091
Onchocerca volvulus 0.026 0.1817 0.3856
Echinococcus granulosus carbonic anhydrase II 0.0214 0.1223 0.1483
Loa Loa (eye worm) DOMON domain-containing protein 0.0146 0.0327 0.078
Trypanosoma brucei prolyl oligopeptidase, putative 0.0185 0.0835 0.0406
Plasmodium falciparum cysteine repeat modular protein 1 0.021 0.1164 0.5
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0214 0.1223 0.232

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1.1 nM Inhibitory activity against human recombinant carbonic anhydrase II (CA2) ChEMBL. 12039560
Ki (binding) = 7 nM Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes ChEMBL. 12039560
Ki (binding) = 22 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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