Detailed information for compound 54923

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 609.844 | Formula: C29H47N5O5S2
  • H donors: 4 H acceptors: 7 LogP: 4.5 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: O[C@H]1CC[C@@]2([C@@H](C1)CCC1[C@H]2CC[C@@]2([C@@H]1CC[C@H]2[C@@H](CCC(=O)NCCC(=O)Nc1nnc(s1)S(=O)(=O)N)C)C)C
  • InChi: 1S/C29H47N5O5S2/c1-17(4-9-24(36)31-15-12-25(37)32-26-33-34-27(40-26)41(30,38)39)21-7-8-22-20-6-5-18-16-19(35)10-13-28(18,2)23(20)11-14-29(21,22)3/h17-23,35H,4-16H2,1-3H3,(H,31,36)(H2,30,38,39)(H,32,33,37)/t17-,18-,19-,20?,21-,22+,23+,28+,29-/m1/s1
  • InChiKey: XBGJYIWBCKEEIV-NPUGFRPESA-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
Echinococcus granulosus methionyl aminopeptidase 1 M24 family 0.1004 0.6275 0.62
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.1488 1 1
Plasmodium falciparum methionine aminopeptidase 1b, putative 0.1004 0.6275 0.6275
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.0816 0.4824 0.4719
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.1004 0.6275 0.6275
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.1488 1 1
Chlamydia trachomatis methionine aminopeptidase 0.0816 0.4824 0.5
Brugia malayi hypothetical protein 0.0708 0.3997 0.3875
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.1488 1 1
Leishmania major methionine aminopeptidase, putative,metallo-peptidase, Clan MG, Family M24 0.1004 0.6275 0.6275
Mycobacterium tuberculosis Methionine aminopeptidase MapB (map) (peptidase M) 0.0816 0.4824 0.1378
Trichomonas vaginalis conserved hypothetical protein 0.0708 0.3997 0.5
Echinococcus multilocularis thymidylate synthase 0.1488 1 1
Trypanosoma brucei metallo- peptidase, Clan MG, Family M24 0.1004 0.6275 0.6275
Mycobacterium ulcerans thymidylate synthase 0.1488 1 1
Toxoplasma gondii methionine aminopeptidase 0.0816 0.4824 0.4824
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.1004 0.6275 0.6275
Toxoplasma gondii methionine aminopeptidase, type i, putative 0.0816 0.4824 0.4824
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.1004 0.6275 0.62
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0214 0.0198 0.0198
Echinococcus granulosus thymidylate synthase 0.1488 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0708 0.3997 0.3997
Trypanosoma brucei methionine aminopeptidase, type I, putative 0.1004 0.6275 0.6275
Plasmodium vivax methionine aminopeptidase 1a, putative 0.0816 0.4824 0.4824
Leishmania major carbonic anhydrase-like protein 0.0214 0.0198 0.0198
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.0816 0.4824 0.4719
Loa Loa (eye worm) thymidylate synthase 0.1488 1 1
Plasmodium vivax methionine aminopeptidase 1b, putative 0.1004 0.6275 0.6275
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0214 0.0198 0.0198
Loa Loa (eye worm) methionine aminopeptidase type I 0.1004 0.6275 0.62
Trypanosoma brucei carbonic anhydrase-like protein 0.0214 0.0198 0.0198
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.1488 1 1
Mycobacterium tuberculosis Methionine aminopeptidase MapA (map) (peptidase M) (MetAP) 0.0816 0.4824 0.1378
Plasmodium falciparum methionine aminopeptidase 1a, putative 0.0816 0.4824 0.4824
Wolbachia endosymbiont of Brugia malayi methionine aminopeptidase 0.0816 0.4824 0.5
Toxoplasma gondii methionine aminopeptidase 0.1004 0.6275 0.6275
Leishmania major dihydrofolate reductase-thymidylate synthase 0.1488 1 1
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.0816 0.4824 0.4719
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.1488 1 1
Trypanosoma brucei methionine aminopeptidase, putative 0.1004 0.6275 0.6275
Treponema pallidum methionine aminopeptidase (map) 0.0816 0.4824 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.1488 1 1
Brugia malayi Methionine aminopeptidase protein type I 0.1004 0.6275 0.62
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.1488 1 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.1488 1 1
Onchocerca volvulus 0.1488 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 2.1 nM Inhibitory activity against human recombinant carbonic anhydrase II (CA2) ChEMBL. 12039560
Ki (binding) = 19 nM Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes ChEMBL. 12039560
Ki (binding) = 200 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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