Detailed information for compound 956608

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 446.517 | Formula: C22H26N2O6S
  • H donors: 2 H acceptors: 0 LogP: 3.13 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1c(OC)cc(cc1OC)C1NC(=S)NC(=C1)c1cc(OC)c(c(c1)OC)OC
  • InChi: 1S/C22H26N2O6S/c1-25-16-7-12(8-17(26-2)20(16)29-5)14-11-15(24-22(31)23-14)13-9-18(27-3)21(30-6)19(10-13)28-4/h7-11,14H,1-6H3,(H2,23,24,31)
  • InChiKey: LGGZBFJYIWUWIB-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

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
Mycobacterium leprae POSSIBLE L-ASPARAGINE PERMEASE ANSP1 (L-ASPARAGINE TRANSPORT PROTEIN) 0.02 0.0921 0.5
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0107 0.0283 0.5
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0107 0.0283 0.5
Trichomonas vaginalis cation chloride cotransporter, putative 0.02 0.0921 0.4998
Echinococcus multilocularis fk506 binding protein 0.0107 0.0283 0.0308
Brugia malayi hypothetical protein 0.02 0.0921 0.0921
Loa Loa (eye worm) hypothetical protein 0.02 0.0921 0.0921
Brugia malayi MH2 domain containing protein 0.0116 0.0343 0.0343
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0107 0.0283 0.5
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0107 0.0283 0.0283
Brugia malayi Amino acid permease family protein 0.02 0.0921 0.0921
Trichomonas vaginalis cation chloride cotransporter, putative 0.02 0.0921 0.4998
Schistosoma mansoni solute carrier family 12 electroneutral k-cl cotransporter 0.1408 0.9187 1
Loa Loa (eye worm) hypothetical protein 0.1208 0.7816 0.7816
Mycobacterium leprae POSSIBLE L-ASPARAGINE PERMEASE ANSP2 (L-ASPARAGINE TRANSPORT PROTEIN) 0.02 0.0921 0.5
Loa Loa (eye worm) glutaminase 0.0294 0.1559 0.1559
Echinococcus granulosus solute carrier family 12 0.1408 0.9187 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0107 0.0283 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.0343 0.0343
Loa Loa (eye worm) FKBP5 protein 0.0107 0.0283 0.0283
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0107 0.0283 0.5
Loa Loa (eye worm) hypothetical protein 0.1208 0.7816 0.7816
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0107 0.0283 0.5
Trichomonas vaginalis amino acid permease, putative 0.02 0.0921 0.4998
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0107 0.0283 0.0308
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0107 0.0283 0.5
Trichomonas vaginalis conserved hypothetical protein 0.02 0.0921 0.4998
Trichomonas vaginalis lysine-specific permease, putative 0.02 0.0921 0.4998
Schistosoma mansoni solute carrier family 12 k-cl cotransporter 0.02 0.0921 0.1002
Trichomonas vaginalis conserved hypothetical protein 0.02 0.0921 0.4998
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0092 0.0182 0.0198
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0107 0.0283 0.5
Echinococcus multilocularis solute carrier family 12 0.1408 0.9187 1
Trichomonas vaginalis conserved hypothetical protein 0.02 0.0921 0.4998
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.0343 0.0343
Loa Loa (eye worm) hypothetical protein 0.1408 0.9187 0.9187
Trichomonas vaginalis gaba permease, putative 0.02 0.0921 0.4998
Schistosoma mansoni cation chloride cotransporter 0.02 0.0921 0.1002
Trichomonas vaginalis conserved hypothetical protein 0.02 0.0921 0.4998
Trichomonas vaginalis conserved hypothetical protein 0.02 0.0921 0.4998
Loa Loa (eye worm) hypothetical protein 0.1208 0.7816 0.7816
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.1527 1 1
Trichomonas vaginalis conserved hypothetical protein 0.02 0.0921 0.4998
Loa Loa (eye worm) hypothetical protein 0.1208 0.7816 0.7816
Loa Loa (eye worm) hypothetical protein 0.0092 0.0182 0.0182
Loa Loa (eye worm) hypothetical protein 0.1208 0.7816 0.7816
Schistosoma mansoni immunophilin 0.0107 0.0283 0.0308
Mycobacterium ulcerans glutaminase 0.0294 0.1559 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0092 0.0182 0.0198
Trichomonas vaginalis aromatic amino acid transporter, putative 0.02 0.0921 0.4998
Loa Loa (eye worm) amino acid permease 0.1408 0.9187 0.9187
Brugia malayi glutaminase DH11.1 0.0294 0.1559 0.1559
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0107 0.0283 0.5
Onchocerca volvulus Solute carrier family 12 member 8 homolog 0.02 0.0921 0.5
Trichomonas vaginalis conserved hypothetical protein 0.02 0.0921 0.4998
Loa Loa (eye worm) hypothetical protein 0.02 0.0921 0.0921
Brugia malayi solute carrier family 12 member 1 0.02 0.0921 0.0921
Loa Loa (eye worm) hypothetical protein 0.1408 0.9187 0.9187
Trichomonas vaginalis glutaminase, putative 0.0294 0.1559 1
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0107 0.0283 0.5
Mycobacterium tuberculosis Probable D-serine/alanine/glycine transporter protein CycA 0.02 0.0921 0.5
Loa Loa (eye worm) solute carrier family 12 member 1 0.02 0.0921 0.0921
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0107 0.0283 0.0308
Onchocerca volvulus Solute carrier family 12 member 9 homolog 0.02 0.0921 0.5
Loa Loa (eye worm) hypothetical protein 0.1408 0.9187 0.9187
Trichomonas vaginalis conserved hypothetical protein 0.02 0.0921 0.4998
Loa Loa (eye worm) hypothetical protein 0.1208 0.7816 0.7816
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0107 0.0283 0.5
Mycobacterium ulcerans D-serine/D-alanine/glycine transporter, CycA 0.02 0.0921 0.4998
Schistosoma mansoni immunophilin 0.0092 0.0182 0.0198
Mycobacterium tuberculosis Possible L-asparagine permease AnsP2 (L-asparagine transport protein) 0.02 0.0921 0.5
Leishmania major fk506-binding protein 1-like protein 0.0107 0.0283 0.5
Echinococcus multilocularis cation chloride cotransporter 0.02 0.0921 0.1002
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0107 0.0283 0.0283
Loa Loa (eye worm) hypothetical protein 0.1408 0.9187 0.9187
Loa Loa (eye worm) glutaminase 2 0.0294 0.1559 0.1559
Loa Loa (eye worm) hypothetical protein 0.1408 0.9187 0.9187
Trichomonas vaginalis conserved hypothetical protein 0.02 0.0921 0.4998
Trichomonas vaginalis conserved hypothetical protein 0.02 0.0921 0.4998
Loa Loa (eye worm) hypothetical protein 0.02 0.0921 0.0921
Mycobacterium tuberculosis Probable GABA permease GabP (4-amino butyrate transport carrier) (GAMA-aminobutyrate permease) 0.02 0.0921 0.5
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0107 0.0283 0.5
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0107 0.0283 0.5
Echinococcus granulosus cation chloride cotransporter 0.02 0.0921 0.1002
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0107 0.0283 0.0308
Schistosoma mansoni immunophilin 0.0107 0.0283 0.0308
Loa Loa (eye worm) hypothetical protein 0.1208 0.7816 0.7816
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0107 0.0283 0.0283
Loa Loa (eye worm) hypothetical protein 0.1408 0.9187 0.9187
Leishmania major peptidylprolyl isomerase-like protein 0.0107 0.0283 0.5
Brugia malayi hypothetical protein 0.02 0.0921 0.0921
Trichomonas vaginalis conserved hypothetical protein 0.02 0.0921 0.4998
Loa Loa (eye worm) hypothetical protein 0.1408 0.9187 0.9187
Brugia malayi Amino acid permease family protein 0.1408 0.9187 0.9187
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0107 0.0283 0.0308
Mycobacterium ulcerans L-asparagine permease AnsP1 0.02 0.0921 0.4998
Mycobacterium ulcerans GabA permease GabP 0.02 0.0921 0.4998
Brugia malayi Hypothetical 112.3 kDa protein K02A2.3 in chromosome II 0.1408 0.9187 0.9187
Schistosoma mansoni glutaminase 0.0294 0.1559 0.1697

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) Antiprotozoan activity against Plasmodium falciparum assessed as inhibition of [3H]hypoxanthine incorporation incubated for 24 hr prior to [3H]hypoxanthine addition measured after 18 hr by liquid scintillation counting ChEMBL. No reference
IC50 (functional) > 100 uM Cytotoxicity against mouse B16 cells after 72 hrs by MTT assay ChEMBL. 18226429
IC50 (functional) > 100 uM Cytotoxicity against mouse L1210 cells after 72 hrs by MTT assay ChEMBL. 18226429

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.