Detailed information for compound 2214315

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 593.177 | Formula: C30H37Cl2NO5S
  • H donors: 1 H acceptors: 5 LogP: 5.74 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC[C@]1(CC(=O)O)C[C@H](c2cccc(c2)Cl)[C@H](N(C1=O)[C@@H](C1CC1)CS(=O)(=O)C(C)(C)C)c1ccc(cc1)Cl
  • InChi: InChI=1S/C30H37Cl2NO5S/c1-5-30(17-26(34)35)16-24(21-7-6-8-23(32)15-21)27(20-11-13-22(31)14-12-20)33(28(30)36)25(19-9-10-19)18-39(37,38)29(2,3)4/h6-8,11-15,19,24-25,27H,5,9-10,16-18H2,1-4H3,(H,34,35)/t24-,25-,27-,30-/m1/s1
  • InChiKey: ACFSPISAHLUOQM-QNYAKKFESA-N  

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 Eukaryotic-type carbonic anhydrase family protein 0.0091 0.1933 0.4256
Toxoplasma gondii prostaglandin-E synthase 0.0158 0.3647 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0193 0.4541 1
Onchocerca volvulus 0.0158 0.3647 1
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0193 0.4541 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0193 0.4541 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0193 0.4541 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0193 0.4541 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0193 0.4541 1
Loa Loa (eye worm) hypothetical protein 0.0091 0.1933 0.4256
Loa Loa (eye worm) hypothetical protein 0.0091 0.1933 0.4256
Trypanosoma brucei Prostaglandin E synthase 0.0158 0.3647 0.8032
Loa Loa (eye worm) hypothetical protein 0.0091 0.1933 0.4256
Schistosoma mansoni carbonic anhydrase-related 0.0091 0.1933 0.2328
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0193 0.4541 1
Echinococcus multilocularis tumor protein p63 0.0408 1 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0015 0 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0091 0.1933 0.4256
Trypanosoma cruzi glutathione-S-transferase/glutaredoxin, putative 0.0158 0.3647 0.8032
Loa Loa (eye worm) hypothetical protein 0.006 0.1141 0.2513
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0091 0.1933 0.4256
Echinococcus multilocularis carbonic anhydrase II 0.0193 0.4541 0.3233
Echinococcus granulosus carbonic anhydrase II 0.0193 0.4541 0.3233
Plasmodium falciparum carbonic anhydrase 0.0091 0.1933 0.5
Trypanosoma cruzi glutathione-S-transferase/glutaredoxin, putative 0.0158 0.3647 0.8032
Schistosoma mansoni carbonic anhydrase 0.0091 0.1933 0.2328
Leishmania major carbonic anhydrase-like protein 0.0193 0.4541 1
Schistosoma mansoni hypothetical protein 0.0091 0.1933 0.2328
Leishmania major glutathione-S-transferase/glutaredoxin, putative 0.0158 0.3647 0.8032
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0091 0.1933 0.4256
Trypanosoma brucei carbonic anhydrase-like protein 0.0193 0.4541 1
Schistosoma mansoni carbonic anhydrase-related 0.0091 0.1933 0.2328
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0091 0.1933 0.4256
Loa Loa (eye worm) hypothetical protein 0.0158 0.3647 0.8032
Loa Loa (eye worm) carbonic anhydrase 3 0.0193 0.4541 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0091 0.1933 0.4256
Schistosoma mansoni carbonic anhydrase-related 0.0091 0.1933 0.2328
Brugia malayi hypothetical protein 0.0158 0.3647 0.8032

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.2 nM Homogenous Time-Resolved Fluorescence Assay (HTRF2 Assay) BINDINGDB. No reference

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

No literature references available for this target.

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