Detailed information for compound 925505

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 382.44 | Formula: C18H18N6O2S
  • H donors: 0 H acceptors: 4 LogP: 2.42 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1Sc1cc(C)c2n(n1)c(nn2)c1cnn(c1)C)OC
  • InChi: 1S/C18H18N6O2S/c1-11-7-16(27-15-8-13(25-3)5-6-14(15)26-4)22-24-17(11)20-21-18(24)12-9-19-23(2)10-12/h5-10H,1-4H3
  • InChiKey: FPZILUYGNOJXAJ-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
Echinococcus multilocularis carbonic anhydrase 0.1341 0.5203 0.5167
Brugia malayi Hemopexin family protein 0.0784 0.2848 0.2847
Echinococcus multilocularis carbonic anhydrase 0.1341 0.5203 0.5167
Echinococcus granulosus carbonic anhydrase 0.1341 0.5203 0.5167
Brugia malayi Nuclear hormone receptor-like 1 0.0114 0.002 0.0018
Toxoplasma gondii hypothetical protein 0.1341 0.5203 0.5
Schistosoma mansoni hypothetical protein 0.1341 0.5203 0.5167
Schistosoma mansoni carbonic anhydrase 0.1341 0.5203 0.5167
Plasmodium falciparum carbonic anhydrase 0.1341 0.5203 0.5
Loa Loa (eye worm) hypothetical protein 0.0553 0.1872 0.1872
Onchocerca volvulus 0.0553 0.1872 0.3873
Schistosoma mansoni hypothetical protein 0.0784 0.2848 0.2795
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0673 0.2381 0.623
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0673 0.2381 0.238
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.2477 1 1
Trichomonas vaginalis purine nucleoside phosphorylase I, putative 0.0127 0.0074 0.5
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.011 0.0002 0.0002
Schistosoma mansoni carbonic anhydrase-related 0.1341 0.5203 0.5167
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.1341 0.5203 0.5202
Brugia malayi Matrixin family protein 0.0553 0.1872 0.187
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.2477 1 0.5
Onchocerca volvulus 0.0784 0.2848 0.5975
Echinococcus granulosus thymidine phosphorylase 0.1004 0.3777 0.3731
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.1341 0.5203 0.5202
Leishmania major carbonic anhydrase-like protein 0.2477 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0673 0.2381 0.2381
Brugia malayi Matrixin family protein 0.0553 0.1872 0.187
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1341 0.5203 0.5202
Echinococcus multilocularis carbonic anhydrase 0.1341 0.5203 0.5167
Echinococcus multilocularis carbonic anhydrase II 0.2477 1 1
Loa Loa (eye worm) hypothetical protein 0.0553 0.1872 0.1872
Mycobacterium leprae PROBABLE HYDROLASE 0.0673 0.2381 1
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.201 0.8029 0.8014
Loa Loa (eye worm) hypothetical protein 0.1341 0.5203 0.5203
Schistosoma mansoni carbonic anhydrase-related 0.1341 0.5203 0.5167
Brugia malayi Putative carbonic anhydrase 5 precursor 0.2477 1 1
Brugia malayi Matrixin family protein 0.0553 0.1872 0.187
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1341 0.5203 0.5202
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.2477 1 1
Onchocerca volvulus Matrilysin homolog 0.0553 0.1872 0.3873
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1341 0.5203 0.5202
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.201 0.8029 0.8014
Loa Loa (eye worm) hypothetical protein 0.1341 0.5203 0.5203
Trypanosoma brucei carbonic anhydrase-like protein 0.2477 1 0.5
Mycobacterium ulcerans anthranilate phosphoribosyltransferase 0.0283 0.0733 0.178
Onchocerca volvulus Matrix metalloproteinase homolog 0.1226 0.4717 1
Mycobacterium ulcerans thymidine phosphorylase 0.1004 0.3777 1
Echinococcus granulosus carbonic anhydrase 0.1341 0.5203 0.5167
Onchocerca volvulus Matrilysin homolog 0.1226 0.4717 1
Loa Loa (eye worm) matrixin family protein 0.1337 0.5184 0.5184
Echinococcus multilocularis thymidine phosphorylase 0.1004 0.3777 0.3731
Giardia lamblia Purine nucleoside phosphorylase lateral transfer candidate 0.0127 0.0074 0.5
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0851 0.313 0.3079
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.1341 0.5203 0.5203
Echinococcus granulosus carbonic anhydrase 0.1341 0.5203 0.5167
Loa Loa (eye worm) carbonic anhydrase 3 0.2477 1 1
Mycobacterium ulcerans hydrolase 0.0673 0.2381 0.623
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.2477 1 0.5
Mycobacterium leprae Probable anthranilate phosphoribosyltransferase TrpD 0.0283 0.0733 0.2858
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.2477 1 1
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) 0.1004 0.3777 1
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0553 0.1872 0.1812
Loa Loa (eye worm) matrixin family protein 0.1226 0.4717 0.4717
Echinococcus granulosus carbonic anhydrase II 0.2477 1 1
Mycobacterium tuberculosis Probable anthranilate phosphoribosyltransferase TrpD 0.0283 0.0733 0.178
Brugia malayi purine nucleoside phosphorylase I, inosine and guanosine-specific family protein 0.0127 0.0074 0.0072
Loa Loa (eye worm) hypothetical protein 0.0553 0.1872 0.1872
Brugia malayi Matrixin family protein 0.1337 0.5184 0.5183
Brugia malayi Matrixin family protein 0.0553 0.1872 0.187
Schistosoma mansoni carbonic anhydrase-related 0.1341 0.5203 0.5167
Loa Loa (eye worm) hypothetical protein 0.1341 0.5203 0.5203
Loa Loa (eye worm) matrix metalloproteinase 0.0553 0.1872 0.1872

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) = 38 ml/min.kg Clearance in human liver microsomes ChEMBL. 25113930
IC50 (binding) = 32000 nM Inhibition of GST-tagged truncated LRRK2 (unknown origin) using fluorescein-labeled peptide LRRKtide as substrate by LANTHA screen assay in presence of 1 mM ATP ChEMBL. 25113930

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.

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