Detailed information for compound 920145

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 407.495 | Formula: C19H21N9S
  • H donors: 0 H acceptors: 6 LogP: 2.49 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCN(CC1)c1nc(nc(n1)C)Sc1nnc2c(n1)n(C)c1c2cccc1
  • InChi: 1S/C19H21N9S/c1-12-20-17(28-10-8-26(2)9-11-28)23-18(21-12)29-19-22-16-15(24-25-19)13-6-4-5-7-14(13)27(16)3/h4-7H,8-11H2,1-3H3
  • InChiKey: UBPIMMJGONAGLE-UHFFFAOYSA-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
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0037 0 0.5
Brugia malayi hypothetical protein 0.0176 0.0223 0.0337
Brugia malayi Calcitonin receptor-like protein seb-1 0.0058 0.0034 0.0051
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0037 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0058 0.0034 0.0051
Loa Loa (eye worm) hypothetical protein 0.0143 0.017 0.0256
Loa Loa (eye worm) matrix metalloproteinase 0.1726 0.2707 0.4083
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0946 0.1457 0.1457
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.2102 0.331 0.4993
Loa Loa (eye worm) hypothetical protein 0.1726 0.2707 0.4083
Loa Loa (eye worm) hypothetical protein 0.1726 0.2707 0.4083
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0037 0 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.004 0.0004 0.0007
Onchocerca volvulus Matrilysin homolog 0.3828 0.6077 1
Onchocerca volvulus 0.1726 0.2707 0.4296
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0037 0 0.5
Brugia malayi Matrixin family protein 0.1726 0.2707 0.4083
Brugia malayi Matrixin family protein 0.1726 0.2707 0.4083
Trichomonas vaginalis conserved hypothetical protein 0.0037 0 0.5
Schistosoma mansoni hypothetical protein 0.004 0.0004 0.0008
Brugia malayi Hemopexin family protein 0.2447 0.3864 0.5827
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0037 0 0.5
Schistosoma mansoni hypothetical protein 0.2447 0.3864 0.7106
Loa Loa (eye worm) hypothetical protein 0.1726 0.2707 0.4083
Brugia malayi Matrixin family protein 0.4173 0.663 1
Onchocerca volvulus Matrilysin homolog 0.1726 0.2707 0.4296
Mycobacterium ulcerans hydrolase 0.2102 0.331 0.5
Brugia malayi hypothetical protein 0.0143 0.017 0.0256
Loa Loa (eye worm) hypothetical protein 0.0176 0.0223 0.0337
Onchocerca volvulus Matrix metalloproteinase homolog 0.3828 0.6077 1
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0037 0 0.5
Loa Loa (eye worm) matrixin family protein 0.3828 0.6077 0.9166
Onchocerca volvulus 0.0176 0.0223 0.009
Loa Loa (eye worm) hypothetical protein 0.2102 0.331 0.4993
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.1726 0.2707 0.4979
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0058 0.0034 0.0051
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.6275 1 1
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.3429 0.5437 1
Loa Loa (eye worm) hypothetical protein 0.0143 0.017 0.0256
Brugia malayi Matrixin family protein 0.1726 0.2707 0.4083
Loa Loa (eye worm) matrixin family protein 0.4173 0.663 1
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0037 0 0.5
Loa Loa (eye worm) hypothetical protein 0.004 0.0004 0.0007
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0037 0 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0058 0.0034 0.0051
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.2102 0.331 0.5
Mycobacterium leprae PROBABLE HYDROLASE 0.2102 0.331 0.5
Onchocerca volvulus 0.2447 0.3864 0.6253
Brugia malayi Matrixin family protein 0.1726 0.2707 0.4083

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) = 29.21 uM Cytotoxicity against mouse J774A1 cells after 72 hrs by MTT assay ChEMBL. 20371140
IC50 (functional) = 57.78 uM Antileishmanial activity against Leishmania donovani (MHOM/IN/Dd8) amastigote infected in mouse J774 cells assessed as after 72 hrs by luminometry ChEMBL. 20371140
Inhibition (functional) = 99.9 % Antileishmanial activity against Leishmania donovani MHOM/IN/Dd8 promastigote carrying firefly luciferase gene infected in mouse J774A1 cells assessed as relative luminescence unit at 40 ug/mL after 72 hrs ChEMBL. 20371140
MIC (functional) = 68.69 uM Antileishmanial activity against Leishmania donovani (MHOM/IN/Dd8) amastigote infected in mouse J774 cells assessed as after 72 hrs by luminometry ChEMBL. 20371140

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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